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# The Traits of the Personable

## 1 Introduction

Personalization refers to the automatic adjustment of information content, structure, and presentation tailored to an individual user. It is increasingly employed by commercial sites to help retain customers and reduce information overload. For instance, Riedl  estimates that there are at least 23 different types of personalization at Amazon’s e-commerce site!

What does it mean for a web site to be personable? There are definitely multiple interpretations of ‘personalization’  and correspondingly many ways of answering this question. Let us start with the working assumption that a site is personable if it allows a user’s information seeking goals to be met effectively. Obviously, different users have different goals and expectations; thus, a site that is personable for one information-seeking activity might be unpersonable for another. The goal of this paper is to formalize these intuitive notions and describe a modeling methodology for reasoning about personalization.

### 1.1 Example

I will begin with a simple example and later expand the scope of the discussion to cover more complex cases. A user’s interaction with a web site can be thought of as a dialog between the user and the underlying information system, using the communication facilities afforded by the web site. Thus, when the user clicks on a hyperlink or submits data in a form, information is implicitly communicated from the user to the system. In response, the system presents information back to the user (including opportunities for further user input). Many such dialogs happen in a browsing context. Consider two users visiting the web site of a camera retailer:

> I am interested in Nikon models.
>
> I am looking for an SLR camera.

User 1 thinks of cameras primarily in terms of their manufacturer and hence a web site organization such as shown in Fig. 1 (left) might be appropriate for this user. User 2 thinks of cameras in terms of lens equipment and Fig. 1 (right) might be preferable. Both site designs involve a hierarchical browsing paradigm, with levels corresponding to camera attributes. Only the top two levels are shown in Fig. 1; it is assumed that further levels impose additional classifications and distinctions among camera products.

We say that the site in Fig. 1 (left) is personable for User 1’s activity since it allows the specification of choice of model (Nikon) at the outset. Conversely, it is unpersonable for User 2’s activity since there is no way for this user to specify her interest in an SLR camera at the outset. The only option is to follow all possible model choices, and determine the ones that support SLR features. This might involve pursuing paths that are dead-ends (for instance, no SLR models are available under Canon). In contrast, the organization in Fig. 1 (right) is personable for User 2’s activity since it will eliminate Canon as a potential option once the selection of SLR is made at the outset. By a symmetric argument this site is unpersonable for User 1’s activity.

Is it possible to have a web site that is personable for both users? The easy solution is to support two different browsing interfaces — browse-by-maker and browse-by-type. The responsibility is then on the user to employ the right interface for his activity.

There are two problems with such a design. The first is the explosion in the scenario possibilities. If cameras are distinguished by $`n`$ independent attributes, then we have $`n`$! possible organizations. Some web sites actually take such an exhaustive approach and support all possible ways of interacting with an information system (e.g., epicurious.com, a web site for organizing recipes, described in ). The more fundamental problem with such a design is that it over-specifies the personalization goals by anticipating in advance all the forms of interactions that have to be supported.

Web sites are not traditionally designed for personalization. Enabling true personalization implies supporting a flexible mode of interaction between the user and the underlying information system. I hence adopt the view that personalization is properly approached by studying interactions of users with information systems .

## 2 Personalized Interaction

There is a way by which a site can support both User 1 and User 2, without enumerating the scenario possibilities. The trick lies in recognizing that both users bring different partial information to bear upon the information-seeking activity. User 1 knows about manufacturer whereas User 2 knows about lens type. Both attributes are only partial specifications toward the selection of a camera and hence a web site that flexibly allows the specification of partial information will be personable to both users. Several techniques for exploiting partial information are available. Two are described in this paper — partial evaluation (PE; a technique from the programming languages community ) and explanation-based generalization (EBG; a technique from the AI community ). Under certain situations , EBG and PE can be shown to be essentially the same technique.

### 2.1 Using Partial Evaluation

Partial evaluation is a technique for specializing computer programs, given some (but not all) of their input. The input to a partial evaluator is a program and some static information about its arguments. The output of the partial evaluator is a specialized version of this program (typically in the same language) where the static information has been used to simplify as many operations as possible. Partial evaluators analyze the given program to determine reducible expressions and use compiler transformations to interpret (evaluate) all such expressions. Given the value of exponent in Fig. 2 (left), the loop can be unrolled and the value of the prod variable forward propagated to yield the program in Fig. 2 (right). Automatic partial evaluators are available for C, Scheme, PROLOG, and many other languages.

To use partial evaluation for personalization , think of a program as representing a dialog script of interaction between a human and an information system. Every program variable is an opportunity for the user to communicate a specification aspect. For instance, we can abstract interaction with the browsing hierarchy in Fig. 1 (left) using the program of Fig. 3 (left). To personalize the site for User 2, we partially evaluate w.r.t. the user’s preferences (we set the program variable SLR to 1 and all conflicting variables such as 35mm and APS to zero). This simplification, coupled with pruning dead-end branches (like the conditional involving Canon) leads to the specialized program of Fig. 3 (right). A personalized web site can be recreated from the simplified program. The act of partial evaluation thus mimics the processing of an out-of-turn input by the user.

This simple example shows that what is important is a representation of interaction and an expressive operator (PE) for supporting personalization. Our earlier statement that Fig. 1 (left) is unpersonable for User 2’s activity implicitly assumed that the operator was interpretation, i.e., values for program variables are ascertained from the user in the order in which they were modeled in the program. In reality, the notion of representation of interaction was not a very useful one there. With PE, both sites in Fig. 1 can be made personable for both users. The notion of representation is crucial here, since it drives the partial evaluation.

In human-computer interaction terms, the ability of the user to provide an out-of-turn (but expected) input is recognized as an important facet of mixed-initiative interaction . In this view, we can think of the act of clicking on a hyperlink as responding to the initiative taken by the web site (information system). This is a system-directed mode of interaction. Specifying a variable out-of-turn implies that the user has taken the initiative and made an unsolicited reporting. This is a user-directed mode of interaction. Both these modes of interaction are subsumed by PE, since they only differ in the arrival time of specification aspects. We can thus perform a sequence of partial evaluations to support a flexible interaction strategy (see Figs. 4 and 5).

### 2.2 Representations for Personalization

We now formalize a definition to recognize the importance of a representation:

> (1) A representation of interaction $``$ is personable for an information seeking activity $`𝒢`$ if
> $`𝒢`$ can be realized by a sequence of partial evaluations of $``$.

We have shown that the representation of Fig. 3 (left) is personable for both User 1 and User 2. Let us consider the usefulness of this representation for some additional users:

> I am interested in cameras that allow the setting of shutter speed.
>
> What types of cameras are available?
>
> I am looking for a 35mm Canon.

As it is modeled in Fig. 3 there are no program variables that allow User 3 to describe his preference for shutter speed control. We say that the representation is unpersonable for this user’s activity. This should be obvious, since personalization is captured by the assignment of values to program variables. To support all personalization scenarios, we need to ensure that adequate program variables are present in the representation.

Interestingly, the representation of Fig. 3 is unpersonable for Users 4 and 5 as well! User 4’s request does involve camera types but this user is not expressing a selection of a type. Rather, he is initiating a dialog to discuss the specification of camera type (which might eventually lead to a selection of type). We can use PE to specify a camera type out-of-turn but we cannot use it to enquire about the types available. In general, this requires the ability to reflect about the operation of a program.

One possibility is to explore other transformation techniques (e.g., slicing) that allow the desired restructuring of the representation. Another is to retain PE as our personalization operator and change the representation to accommodate User 4’s request. This is a tricky endeavor due to the optional nature of the request. The representation that achieves this interaction is beyond the scope of this article; it involves using continuations (e.g., via call/cc in Scheme) to model the dynamic branching of control, in this case, to discuss the types of cameras available, and subsequently to return from such a dialog. For the reader well versed in programming language implementation, this is akin to designing exception handling capabilities (see Chapter 7 of ).

Let us now consider User 5’s activity. This activity specifies values for all applicable program variables, corresponding to a complete evaluation, rather than a partial evaluation. Complete evaluation implies that every aspect of interaction is determined in advance, removing the need for any interaction! While we can accommodate User 5’s request, the representation of Fig. 3 offers no particular advantages for this activity (for instance, the user could have just used the traditional, interpretive-style, browsing interface).

Thus, a representation can be unpersonable because there are no program variables available to model user requests. Alternatively, a representation is unpersonable because user requests can be captured only by specifying values for all variables. The crucial notion of ‘values for some, but not all variables’ is important to model personalized interaction by partial evaluation. This leads us to the next two definitions:

> (2) A representation of interaction $``$ is unpersonable for an information seeking activity $`𝒢`$ if
> $`𝒢`$ cannot be realized by a sequence of partial evaluations of $``$.

> (3) A representation of interaction $``$ is unpersonable for an information seeking activity $`𝒢`$ if
> $`𝒢`$ can only be realized as a complete evaluation of $``$.

Notice that definition (3) should be taken as the exception to our earlier definition (1).

### 2.3 More on Representations

We have thus far fixed the representation and asked the question: ‘What are the activities for which a representation of interaction $``$ is personable?’ This is the designer’s viewpoint. For a given web site, it allows the designer to determine the target audience that will consider the site personable.

The complementary question is user-driven and asks: ‘For my information seeking activity $`𝒢`$, what are the personable representations?’ This allows the user to study different web site representations and see which ones lead to realization of his information seeking goals. In a realistic deployment of personalization solutions, many user studies will likely be conducted while developing and designing the web site. A participatory design methodology will attempt to address both perspectives.

For instance, we have seen that the representation in Fig. 3 (left) is personable for Users 1 and 2 but unpersonable for Users 3, 4, and 5. Can we have a representation that is personable for all these users? The trivial solution, which is to ‘freeze’ and support all these situations, actually leads to an unpersonable design! Fig. 6 shows a design that allows all of these users to achieve their information seeking goals. However, there is really only one level of interaction, involving the choice of link to take. All evaluations of the programmatic representation have to be complete evaluations! It can be argued that such an anticipatory design is unsatisfactory since it buckets all users into predefined categories; it is hence not really ‘personal’ at all!

In practice we try to factor in different users’ requirements into our modeling of interaction, without explicit enumeration. If the scenarios requiring complete evaluation are a small fraction of the total number of scenarios, then we can ‘excuse’ our modeling for being unpersonable for those situations (e.g., User 5). User 3’s request can be accommodated by adding additional program variables for shutter speed control. User 4’s request cannot be easily accommodated, as stated earlier, without significant revision of our programming style. If such requests will be common, then we might be justified in redesigning the web site to support such interactions.

### 2.4 Implementation Details

The reader might notice that conditionals in Fig. 3 such as

> if (Canon)

could be replaced by

> if (manufacturer == Canon)

Is one representation better than the other? In the original design, just setting ‘Canon’ to 1 can model a user’s request, but to be semantically correct we had to ensure that conflicting variables such as ‘Minolta’ and ‘Nikon’ were set to zero (the else clause will trap some of these situations). This introduces some overhead in implementing a personalization system. In the new representation, we can merely set the manufacturer variable to ‘Canon’ but the responsibility is on us to realize that the user was referring to a camera manufacturer. For applications that have polysemous user input, this can be troublesome.

The fundamental problem is learning a mapping from user requests to assignments of values for internal representations (in our case, program variables). This has been long studied in information retrieval in various forms, e.g., query expansion, local context analysis, proximity metrics. In the personalization context, the assignments are also expected to capture the semantics of out-of-turn interactions. There are no solutions that work in general, only guidelines and recommendations.

As a demonstrator of the above ideas, we designed a personalization system for the US Congressional portion of the Project VoteSmart web site (vote-smart.org). The site caters to information about political individuals and users interact with the site by specifying choices of state, party, branch of congress, and seat. There are interesting dependencies underlying these attributes that cannot be captured by a clever representation. For instance, if the user says ‘Senior seat,’ he is referring to a Senator, not a Representative. Saying ‘North Dakota’ and ‘Representative’ in the current political landscape defines a unique member of Congress (no party information is needed), and so on. It is important to consider such facets in order to deliver a compelling personalized experience. The net effect of such considerations will be that multiple program variables are initialized based on the user’s input.

The unspecialized program was represented in an XML notation and modeled by a depth-first crawl of the site. Since VoteSmart coalesces the party, branch, and seat information into a single hyperlink, we conducted a within-page modeling to yield independently addressable program variables for these attributes. The partial evaluator was implemented using XSLT and a demo is available at pipe.cs.vt.edu. Evaluation results are presented in .

Additional web applications developed in this manner are described in . Many of them conduct more sophisticated modeling of interaction than just browsing hierarchies; for instance, information integration from multiple web sites, interacting with recommender systems, modeling clickable maps, and representing computed information. All of these can be subsumed in a programmatic modeling; to effect personalization, we just require a meaningful way to view an interaction with an information system as a program and a mapping from user input to program variables. Opportunities to curtail the cost of partial evaluation for large information spaces are also studied in . I refer the reader to these references for more discussion on implementation choices. In this article, I elaborate further on the usefulness of representations.

## 3 More Choices of Representations

Partial evaluation is one way to exploit partial information via a representation. Explanation-based generalization (EBG) is another. Even though they are computationally equivalent , we will begin by making a distinction and later show the implications of their equivalence for personalization.

With PE, a user experiences personalization because the site allows him to provide partial information. With EBG, a user experiences personalization because the site knows some partial information about him. EBG is thus best understood here as a technique that incorporates partial information prior to a user interaction, whereas PE incorporates partial information during a user’s interaction.

Consider a book-reader (Linus) revisiting the amazon.com website; a greeting prompts ‘Welcome back Linus.’ After Linus selects a book for purchase, the website skips the questions for credit card and shipping address when processing the order. This is presumably because the answers to these parts of the interaction are being reused from a previous session. Admittedly, this is a useful form of personalization.

Fig. 7 shows two representations, the default representation seen by Amazon users and the representation experienced by Linus. It is as if the site has performed some ‘free’ partial evaluations just for Linus! According to our original definition, both representations are personable for Linus’s activity but Linus has to provide two extra pieces of information with the representation of Fig. 7 (left). Per EBG terminology, we say that there is a difference between them in terms of operationality. Operationality deals with the issue of whether the site should remember Linus’s credit card and payment information or whether it should require Linus to supply it during every interaction. This dilemma is actually at the heart of EBG.

### 3.1 Using EBG

Before we study EBG in more detail, we will make some preliminary observations. The above dilemma is actually a dilemma for the designer of the personalization system and reduces to the problem of identifying templates of interaction for users. A template — such as the returning customer template — defines a starting point for a user interaction and identifies the program variables that can be involved in the interaction. The tradeoff in designing templates is between the partial evaluations performed by the site (in the template) before the interaction begins and the partial evaluations conducted by the user during the interaction.

We can appreciate the difference by considering more users than just Linus. If the design is set up so that the site performs most of the partial evaluations, then a lot of templates will be needed to support all possible users. Each template provides a considerable amount of personalization but every user has to determine the right template for his interactions. A mushrooming of template choices can cause frustrations for users. Conversely, we can attempt to reduce the number of templates but then some users might find that there is no template that directly addresses their information-seeking goals. They might then proceed to use a default vanilla template such as Fig. 7 (left) (assuming that it is supported). Such users may be able to satisfy their goals but will experience longer interaction sequences and a not-so-personalized interaction. The trick is to compress many intended scenarios of interaction into a few template structures.

EBG is a systematic way to cluster the space of users and to determine dense regions of repetitive interactions that could be supported. In Amazon, one important distinction is that made between returning customers and new customers. The top-level prompt at the site makes this distinction (this is automated with cookies) and transfers are made to different interaction sequences.

How and why did Amazon decide on these two templates? Why not a distinction such as ‘reading for pleasure versus reading for business or education?’ Or, ‘students versus professionals?’ Two issues are important here. First, given a customer, can the right template be determined easily? Determining if a customer is a new or returning customer is admittedly easier to automate than determining if the person reads for pleasure! Second, the distinctions used for templating interactions should translate into significantly different interaction sequences. Else, the distinction is useless in practice. In the case of the returning customer, for instance, Amazon can provide more personalized recommendations and exhibit a greater understanding of the customer’s preferences and habits. Balancing these considerations is a long-studied problem in EBG; it is interesting that it surfaces in such a natural way in the personalization context.

At this point it should be clear that PE and EBG support different types of personalization. While PE addresses the expressiveness with which a user can supply partial information to the system, EBG addresses the expressiveness by which the system exploits partial information about the user.

### 3.2 Operationality Considerations

EBG is an approach to reason from specific scenarios of interaction to general templates of interaction that should be supported. A user’s unpersonalized interaction with a web site is observed and a general template is derived from it. The first step is to use a domain theory to explain the user’s interaction. For our purposes, a domain theory captures the site layout, task models, browsing semantics, and their role in information-seeking interactions. Explaining a user’s successful interaction at a site with respect to the domain theory will help identify the parts of the interaction that contribute to achieving the personalization objectives. DeJong  shows that an explanation can be viewed as a tree where each leaf is a property of the example being explained, each internal node models an inference procedure applied to its children, and the root is the final conclusion supported by the explanation (namely, that the scenario was an example of successful interaction). The explanation tree is used to define a space of personable representations. Searching within this space is the second step in EBG and is called operationalization.

Consider that Linus first used the Amazon site to select a book about John Nash (which he found by browsing through the Science section of the site), paid with his Discover card, and chose Fedex to ship the book. Explaining this interaction of Linus would lead to the proof tree shown in Fig. 8. The tree shows how Linus satisfied the requirements of an Amazon interaction; in this case, by satisfying the requirements for selecting a book, specifying a payment information, and specifying his shipping details. Each of these sub-requirements were in turn satisfied by particular interaction sequences. Operationalization can then be thought of as drawing a cutting plane through the explanation tree. Every node below the plane is too specific to be assumed to be part of all scenarios. The structure above the plane is considered the persistent feature of all usage scenarios and is expressed in the personalization system design. The user is then expected to supply the details of the structure below the plane so that the proof can be completed. Recall that since the proof below the plane is provided by the user’s clicks and selections, it can be performed in a mixed-initiative manner.

Fig. 9 shows three ways of drawing a plane through the tree of Fig. 8. The top left really draws the plane at the level of an Amazon interaction, implying that the site will capture no personalization aspects. Every detail is meant to be supplied by the user in his interaction. It is not even assumed, for instance, that the user will buy a book. This gives us the vanilla template that caters to all users. The top right of Fig. 9 draws the cutting plane to include the selection of the book as subsumed by the system, leaving the payment and shipping address to be supplied by the user. This is obviously a very strange notion of operationality! The template resulting from this option would be appropriate only if the same John Nash book is to be purchased over and over again with different credit card and shipment options! The bottom slice of Fig. 9 is probably the reasonable one where the payment and shipping options are subsumed by the system, leaving the user to select the book. It recognizes the fact that in a future interaction, the user is likely to purchase a different book.

Deriving a generalized template of interaction also depends on the class of users it is intended to support. Is the template obtained from Linus supposed to apply only to his future interactions or can it be applied to other users as well? Once again, there is a tradeoff. For instance, if we have multiple users in mind then Fig. 9 (top right) no longer looks silly. Implementing this template amounts to creating a ‘If you would like to buy the John Nash book, click here to give payment options’ link. Contrarily, Fig. 9 (bottom) would be strange here since payment information and shipping details are not transportable across users.

After a template is derived, we have the option of explaining another user’s interaction and deriving a new template, if this user’s interaction is not well captured by the existing template. As mentioned earlier, we need to be careful about an explosion in the number of templates if this process is repeated. Typically, the default vanilla representation is always retained as one of the templates since there will be many users about whom the site has no prior information.

### 3.3 Domain Theories for Information-Seeking Interactions

Operationality is thus a matter of utility and an example corresponds to a scenario of interaction. We can evaluate operationality choices by conducting usability studies and determining the coverage of templates; example scenarios of interaction can be obtained by observation and think-aloud protocols. But where do domain theories come from?

While there is significant understanding of information-seeking interactions, there are no large, pertinent, domain theories available for the studies considered here. In , we handcrafted a domain theory for reasoning about interactions at the ‘Pigments through the Ages’ website (http://webexhibits.org/pigments) and used it with EBG to design a personalization system. At the end of this process, there is some optimism that domain theories can be prototyped for certain recurring themes of information-seeking interactions. Besides supporting the construction of explanations, domain theories can help in organizing software codebases for information system design. In other application domains e.g., voice interface design and directory access protocols, this form of codebase organization is already taking place. For instance, commercial speech recognition APIs provide support for task-oriented dialogs (e.g., confirmations, purchase order processing) that make it easy to prototype applications. Such an organization will greatly benefit the study of information personalization.

## 4 Personable Traits

I have presented two views of personalization; both represent an information-seeking interaction and exploit partial information to deliver a customized experience. Together, they can help capture a variety of personalization scenarios. The EBG viewpoint is more prevalent than the PE viewpoint because the way EBG harnesses partial information lends better to implementation technologies. These observations point us to identifying the expressiveness in which partial information can be utilized by and communicated to an information system.

In Fig. 10, I identify seven tiers of personable traits along such an axis, from most simple to most sophisticated. Alongside each tier is also listed the primary way in which partial information is modeled and harnessed (PE or EBG or both). In reading the following paragraphs, the reader should keep in mind that the presence of EBG is a situation where the site knows something about the user whereas PE captures a situation where the user conveys something to the site. It should also be remarked that many of the personalization solutions surveyed here do not have explicit EBG or PE leanings; it is only our modeling of interaction that permits thinking of them in this manner.

### Remembrance

This is an EBG mode of exploiting partial information and refers to the case where simple attributes of a user are remembered, such as credit cards and shipment options. Amazon is a prime example; Citibank Inc. used to provide a toolbar that provided the same functionality. The partial information is thus being exploited in a per-user manner. Web sites that capture and summarize simple form of interaction history (e.g., top 10 visited pages) also fall into this category. Here, explanations from multiple user sessions are operationalized at the leaf level into a single template. This enables a type of personalization that is not specific to any user. For an EBG technique that can support this form of specialization, see .

### Flexible Interaction

This is a PE mode of personalization and supports simple forms of mixed-initiative interaction. The partial information is expected to be supplied by the user and personalization enhances the way in which it can be supplied. A good example is websites that allow the provision of expected, but out-of-turn information, such as in the camera application described earlier. Voice-activated systems are more advanced than websites in their support for this type of personalization .

### User Profiling

Our third tier is another example of EBG and is considerably more involved than remembrance. Here, what the site knows about a user is not restricted to simple attribute-value information but is actually a sophisticated model of prior interactions. For instance, Amazon suggests ‘Since you liked Sense and Sensibility, you will also like Pride and Prejudice.’ A user’s prior interaction is captured and explained. The explanation is operationalized at the level of an internal representation, to be used in a future interaction. This form of personalization has become very popular and many machine learning techniques have been used to induce the internal representation (e.g., to learn a profile of the user). Some of these techniques are now very sophisticated and try to work with many implicit indicators.

### Abstract Interaction

Just as user profiling extends remembrance in an EBG mode, abstract interaction extends flexible interaction in a PE mode. Here the partial information that a user can supply is not restricted to values for program variables but can be some abstract property of her interaction. For instance, the user could be interested in movies that featured the lead actor in Titanic, but may be unable to frame her partial information as ‘movies where Leonardo Di Caprio acted.’ I am not aware of any websites that provide such a functionality in any general way. Transformation techniques for supporting such abstract interpretation are also scarce (but see ).

### Context Creation and Use

This tier of personalization involves both EBG and PE. An example is the shopping basket at Amazon that allows a user to begin an interaction (PE) and save the state of the interaction to be resumed later (EBG). When the user returns to the site, the shopping basket can be checked out by providing the payment and delivery information. The ultimate goal of this tier is to use context creation capabilities to help stage interactions. In many cases such staging naturally breaks down into a context creation phase and a context usage phase.

### Dialog Structuring and Management

I have said that EBG and PE utilize partial information in different ways. However, if the operationality boundary is moved down, then information meant to be supplied by the user becomes prior knowledge already known to the site. This shows that ‘designing a personalization system’ versus ‘using a personalizaton system’ is quite an artificial distinction. The former just corresponds to choosing a level of operationality (a partial evaluation, of the domain theory), and the latter corresponds to capturing user requests (again, via further partial evaluations, in this case of the template). This argument leads to the equivalence between EBG and PE established in . This tier of personalization removes the distinction between EBG and PE and the interaction resembles more a dialog, with all the associated benefits of a conversational mode. There are not many websites that support such a tier of personalization but this problem has been studied in other delivery mechanisms such as speech technologies .

### Improving the Addressability of Information

The holy grail of personalization is to provide constructs that improve the addressability of information. Consider how a person can communicate the homepage of AI Magazine to another. One possibility is to specify the URL; in case the reader is unaware, the URL is quite lengthy. Another is to just say “Goto google.com, type AI Magazine, and click the ‘I’m feeling Lucky’ button.” The advantage of the latter form of description is that it enhances the addressability of the magazine’s webpage, by using terms already familiar to the visitor. This tier of personalization thus involves determining and reasoning about the addressability of information as a fundamental goal, before attempting to deliver personalization. All the previous tiers have made implicit assumptions about addressability. Solutions in this tier take into account various criteria from the user (or learn it automatically from interactions) and use them to define and track addressability constraints. Such information is then used to support personalization. This helps exhibit a deeper understanding of how the user’s assumptions of interaction dovetail with his information-seeking goals. The first steps toward understanding addressability have been taken . However, the modeling of interaction here assumes a complete information view, rather than partial information.

## 5 Discussion

My view of personalization is admittedly a very simple one. It only aims to capture the interaction aspects underlying a personalized experience and not many others such as quality, speed, and utility. For instance, Amazon’s recommender might produce better recommendations than some other bookseller’s but if they have the same interaction sequences, then the modeling methodology presented here cannot distinguish between them. The contribution of the methodology is that by focusing solely on modeling interaction, it provides a vocabulary for reasoning about information-seeking. One direction of future work is to prototype software tools to support the types of analyses discussed above (in a manner akin to ).

While I have resisted the temptation to unify all meanings of the word ‘personalization,’ I will hasten to add that EBG and PE are only two ways of harnessing partial information. Any other technique that addresses the capture, modeling, or processing of partial information in the context of interactions will readily find use as the basis for a personalization system. The operative keyword here is, thus, partial. A long-term goal is to develop a theory of reasoning about representations of information systems. The ideas presented here provide a glimpse into what such a theory might look like.

## Acknowledgements

This article is a gift to my mother, who suggested the title. My view of personalization has benefited from interactions with Rob Capra, Sammy Perugini, Manuel Perez, and Priya Kandhadai.


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# Sphere Packings in 3 Dimensions

The Kepler conjecture asserts that no packing of equal balls in three dimensions can have density exceeding that of the face-centered cubic packing. The density of this packing is $`\pi /\sqrt{18}`$, or about 0.74048.

This conjecture was proved in 1998 \[H\]. In superficial terms, the proof takes over 270 pages of mathematical text, extensive computer resources, including 3 gigabytes of data, well over 40 thousand lines of code, about $`10^5`$ linear programs each involving perhaps 200 variables and 1000 constraints. The project spanned nearly a decade of research, including substantial contributions from S. Ferguson \[F\]. This is not a proof from the book, in the sense of Erdös.

This lecture111This article is based on an Arbeitstagung lecture in Bonn on June 14, 2001. proposes a second-generation proof of the Kepler conjecture, and describes the current status of that second-generation proof. Much of the inspiration for the revised proof comes from the subject of generative programming, and the lecture gives a brief description of that topic as well.

There are various motivations for a second-generation proof. One is that a simple is more likely to be used as a model for other proofs in discrete geometry. One might try to build a proof of the kissing number problem in 4 dimensions, or a proof of the Kelvin problem (of finding the optimal partition of Euclidean 3-space into equal volumes) by similar methods. Such an approach is appealing only if the methods can be further simplified.

This lecture is primarily concerned with packings in three dimensions. But it should be pointed out that excellent progress in higher dimensions has been made in recent work of H. Cohn and N. Elkies. They have produced the best known bounds on densities of packings in dimensions 4-36, and they conjecture that their methods will lead to sharp bounds in dimensions 8 and 24 (corresponding to the $`E_8`$ and Leech lattices respectively) \[CE\].

Two common decompositions of space are the Voronoi decomposition and the Delaunay decomposition. These two decompositions lead to bounds of 0.755 and 0.740873, respectively (the second bound is not rigorous, being based merely on numerical evidence) \[M\]. In the 1998 proof of the Kepler conjecture, Euclidean space was partitioned according to a hybrid of these two decompositions, and this led to the exact bound of $`\pi /\sqrt{18}`$.

In the second-generation proof, a function is associated with each center $`\lambda `$ of each ball. Assume that all balls in the packing have radius 1. The functions $`f_\lambda `$ at $`\lambda `$ is the sum of the volume of the Voronoi cell around $`\lambda `$ and a correction term $`ϵ_\lambda `$. The correction term has the form

$$ϵ_\lambda =\underset{T}{}\delta (T)+M\underset{S}{}\mu _{S,\lambda }(\sqrt{8}w(S)),$$

where $`T`$ runs over all triangles with vertices at centers of balls, and one vertex at $`\lambda `$, such that the edges have lengths at most some fixed length $`r[2,\sqrt{8}]`$. By definition,

$$\delta (T)=2L(c)L(a)L(b)$$

where $`L`$ is a quadratic polynomial correction term. Also, $`a,b`$ and $`c`$ are the lengths of the edges of $`T`$, and $`c`$ is the edge opposite $`\lambda `$.

The term proportional to $`M`$ is a bit more difficult to describe. $`M`$ is a constant. The sum is over certain triangles $`S`$ with vertices at the centers of balls with one vertex at $`\lambda `$. (We omit the definition of these triangles.) Each of these triangles $`S`$ has a distinguished edge of length $`w(S)`$. The multiplicity $`\mu `$ is $`\mu _{S,\lambda }=1`$ if an endpoint of the distinguished edge of $`S`$ is $`\lambda `$ and $`\mu _{S,\lambda }=2`$ otherwise.

Conjecture 1. For a suitable quadratic polynomial $`L`$, constant $`M`$, and parameter $`r`$, we have $`f_\lambda \nu _0`$, where $`\nu _0`$ is the volume of the rhombic dodecahedron (the Voronoi cell of the face-centered cubic packing).

This conjecture implies the Kepler conjecture, because the correction terms $`ϵ_\lambda `$ cancel on average, when we sum over all centers of balls in a packing. The negative terms are designed to precisely cancel the positive terms. Thus, Conjecture 1 implies that Voronoi cells are, on average in some large region, at least as large as those of the face-centered cubic packing (up to a small error term depending on the size of the region), and this implies that packings in general can be no denser than the face-centered cubic packing.

According to a classical result of Tarski (ca. 1930), for any given $`L,M`$, and $`r`$ (with algebraic constants and coefficients), the truth of the conjecture can be determined by a finite algorithm. Collins has an algorithm giving an improvement over Tarski’s original algorithm, but even that is doubly exponential in the number of variables, and so it is not practical for a problem in over 100 variables \[CJ\].

Instead, the methods that one would use to prove this conjecture are the same as those that would be used in the original proof of the Kepler conjecture (linear programming, interval arithmetic, automatic generation of graphs). However, a solution of the Kepler conjecture obtained through Conjecture 1 would probably be much simpler than the original proof. At the very least, the minimization problem of Conjecture 1 is much simpler than the one considered in the 1998 proof.

About 200 pages of the 1998 proof can be summarized in one sentence. Break the configuration space into a bunch of cases, and then show that inequalities proved by interval arithmetic (together with a little bit of geometry) can be applied in such a way to show that these cases are worse than the best known close-packings.

Given that 200 pages can be summarized so easily, we should try to structure the repetitive pattern into an algorithm and automate the proof. Multi-simplex optimization (to be explained in the lecture), combining linear programming and interval arithmetic, gives a general inequality-proving algorithm that can be applied to automate much of the proof in this way. Multi-simplex optimization occurs in the 1998 proof, but only in a peripheral way.

Additional simplifications of the proof would come from generative programming techniques. For example, generative program could be used to develop a general method for automated inequality proving based on interval arithmetic \[CZ\].

REFERENCES

\[CE\] H. Cohn and N. Elkies, New upper bounds on sphere packings I, math.MG/0110009.

\[CJ\] B.F. Caviness and J.R. Johnson (ed.) Quantifier Elimination and Cylindrical Algebraic Decomposition, Springer-Verlag, 1998.

\[CZ\] K. Czarnecki and U. Eisenecker, Generative Programming: Methods, Tools and Applications, Addison-Wesley, 2000.

\[F\] S. Ferguson, Sphere Packings V, thesis, Univ. of Michigan, 1997, math.MG/9811077.

\[H\] T. Hales, The Kepler conjecture, math.MG/9811078.

\[M\] T. Hales, S. McLaughlin, A proof of the dodecahedral conjecture, math.MG/9811079.


text:
# An Observational Test of Two-field Inflation

## I Introduction

The primary interest in inflation  is as a mechanism to explain the origin of structure in the Universe from vacuum fluctuations in an early inflationary era which are swept up to arbitrarily large scales. The simplest inflationary models predict an almost scale-invariant spectrum of Gaussian, adiabatic density perturbations. Such a spectrum was already known as a likely model of structure formation long before inflation was proposed. Inflation also predicts a spectrum of gravitational waves or ‘tensor’ fluctuations. In single-field models of slow-roll inflation there is a consistency condition between the slope of the spectrum of tensor perturbations and the ratio of tensor to scalar metric fluctuations . The observational confirmation of such a prediction is one of the holy grails of modern cosmology.

Recent studies of multi-field models of inflation have – however – threatened to destroy this appealing theoretical prediction. Indeed, entropy perturbations generated in additional light fields can alter the evolution of the curvature perturbation even on large scales. This additional source for the late-time scalar curvature perturbation breaks the single-field consistency relations, yielding only an upper bound on the tensor-scalar ratio .

Consistency relations have recently been derived for adiabatic and entropy perturbations during two-field inflation . One of these relations explicitly shows how the single-field consistency condition is modified through the cross-correlation between the entropy and the curvature perturbations. On the other hand, the model dependent nature of reheating at the end of inflation makes it impossible to quantify the late-time amplitude of entropy perturbations solely in terms of the evolution during inflation.

In this paper we introduce a model-independent description of the coupling between adiabatic and entropy perturbations both during and after inflation in order to relate late-time observables to perturbation spectra generated during inflation. We show that the scale dependence of all spectra depend only on quantities at horizon-crossing during slow-roll inflation and the cross-correlation between curvature and isocurvature perturbations. This cross-correlation generically arises in inflation models for the origin of curvature and isocurvature perturbations . If it can be determined observationally  then one can reconstruct the scalar curvature perturbation at horizon-crossing. We are thus able to derive a generalised consistency condition for the observed tensor-scalar ratio that holds in all two-field models of slow-roll inflation.

The paper is organized as follows. In section II we introduce the notion of transfer functions and deal with slow-roll inflation in section III. In sections IV and V we compute the power spectra at horizon crossing and at late times, respectively, and derive the consistency relation holding for all two-field models of inflation. In section VI we present additional relations that hold for restricted classes of slow-roll models. Finally, in section VII we draw our conclusions.

## II Transfer functions

We will first construct dimensionless quantities to describe the instantaneous adiabatic (curvature) and entropy (isocurvature) perturbations both during and after inflation. We can then relate their values on large scales during and after inflation by a model-dependent transfer matrix, whose general form will be given in Eq. (6).

During the conventional radiation-dominated era (after inflation) there is a conventional gauge-invariant definition for the large-scale density/curvature perturbation

$$=\psi +\frac{H\delta \rho }{\dot{\rho }},$$
(1)
where $`\psi `$ is the gauge-dependent curvature perturbation and $`\delta \rho `$ the total density perturbation in that gauge. The isocurvature/entropy perturbation is usually defined as the perturbation in the ratio of the matter and photon number densities

$$𝒮=\frac{\delta n_m}{n_m}\frac{\delta n_\gamma }{n_\gamma }=3\left(\frac{H\delta \rho _m}{\dot{\rho }_m}\frac{H\delta \rho _\gamma }{\dot{\rho }_\gamma }\right),$$
(2)
which is naturally gauge-independent.

The ‘primordial’ adiabatic and isocurvature perturbations on cosmological scales ($`110^4`$Mpc) are usually defined in terms of the early-time/large-scale limit deep in the radiation dominated era , e.g., around the epoch of primordial nucleosynthesis ($`T10^{10}`$K). The power spectrum and cross-correlation of the primordial adiabatic and isocurvature perturbations on cosmological scales can then be constrained by observations, such as the cosmic microwave background angular power spectrum.

During two-field inflation the general definition of the curvature perturbation (1) yields

$$\frac{H\left(\dot{\varphi }\delta \varphi +\dot{\chi }\delta \chi \right)}{\dot{\varphi }^2+\dot{\chi }^2}.$$
(3)
where $``$ denotes equality in the slow-roll approximation***Although the curvature and field perturbations are, in general, gauge-dependent, this gauge-dependence can for most purposes be neglected at leading order in the slow-roll approximation. For definiteness one can take all field perturbations to be evaluated in the spatially-flat gauge .. The generalised entropy (isocurvature) perturbation is given by

$$𝒮=\frac{H\left(\dot{\varphi }\delta \chi \dot{\chi }\delta \varphi \right)}{\dot{\varphi }^2+\dot{\chi }^2}.$$
(4)
As $`𝒮`$ is not directly observable during inflation, its normalisation is somewhat arbitrary. This particular choice keeps the subsequent analysis of power spectra simpler by giving curvature and isocurvature spectra equal power at horizon-crossing \[see. Eq. (42)\]. A different choice for the normalisation of $`𝒮`$ would lead to a different overall factor multiplying the transfer functions $`T_𝒮`$ and $`T_{𝒮𝒮}`$ in Eq. (6).

In order to relate the initial curvature and entropy perturbations (3) and (4) generated by a period of inflation in the very early universe, to the observable curvature and entropy perturbations (1) and (2) at much later cosmic times, we need to model the evolution on large (“super-horizon”) scales. We will work in a large-scale limit where the divergence of the velocity field and shear can be neglected so that the local dynamics are those of a homogeneous and isotropic FRW model . During slow-roll inflation this becomes a good approximation soon after a mode leaves the Hubble-scale ($`k<aH`$), and it remains valid up until the mode re-enters the Hubble-scale during the subsequent radiation or matter dominated eras. Adiabatic perturbations correspond to perturbations which locally follow the same trajectory in phase-space as the unperturbed background, whereas entropy perturbations correspond to perturbations off the background trajectory .

The curvature perturbation $``$ remains constant for purely adiabatic perturbations in the large-scale limit simply as a consequence of local energy conservation , irrespective of the physical processes going on during inflation or reheating. Purely adiabatic perturbations can never generate entropy perturbations on large scales, but entropy perturbations (specifically a non-adiabatic pressure perturbation or energy transfer) can change the curvature perturbation. Moreover, the entropy perturbation itself can evolve on large scales for imperfect fluidsFor the special case of two non-interacting perfect fluids, such as matter and radiation, the isocurvature perturbation defined in Eq. (2) is constant on large scales.. One can thus argue on very general grounds  that the time dependence of adiabatic and entropy perturbations in the large-scale limit can always be described by

$`\dot{}=\alpha H𝒮,\dot{𝒮}=\beta H𝒮,`$ (5)
where $`\alpha `$ and $`\beta `$ are in general time-dependent dimensionless functions. The explicit form of the interaction between the curvature and entropy perturbations has recently been explicitly demonstrated in the case of interacting scalar fields  and non-interacting fluids .

Integrating Eqs. (5) over time we can obtain the general form of the transfer matrix relating curvature and entropy perturbations generated when a given mode is stretched outside the Hubble scale during inflation ($`k=aH`$, denoted by an asterisk) to curvature and entropy perturbations at some later time :

$$\left(\begin{array}{c}\\ 𝒮\end{array}\right)=\left(\begin{array}{cc}1& T_𝒮\\ 0& T_{𝒮𝒮}\end{array}\right)\left(\begin{array}{c}\\ 𝒮\end{array}\right)_{},$$
(6)
where

$`T_𝒮(t_{},t)`$ $`=`$ $`{\displaystyle _t_{}^t}\alpha (t^{})T_{𝒮𝒮}(t_{},t^{})H(t^{})𝑑t^{},`$ (7)
$`T_{𝒮𝒮}(t_{},t)`$ $`=`$ $`\mathrm{exp}\left({\displaystyle _t_{}^t}\beta (t^{})H(t^{})𝑑t^{}\right).`$ (8)
Although the evolution in the large-scale limit is independent of scale (by definition), the transfer functions $`T_𝒮`$ and $`T_{𝒮𝒮}`$ are implicit functions of scale due to their dependence upon $`t_{}(k)`$. The scale-dependence of the transfer functions is proportional to

$`H_{}^1{\displaystyle \frac{T_𝒮}{t_{}}}`$ $`=`$ $`\alpha _{}\beta _{}T_𝒮,`$ (9)
$`H_{}^1{\displaystyle \frac{T_{𝒮𝒮}}{t_{}}}`$ $`=`$ $`\beta _{}T_{𝒮𝒮}.`$ (10)
Thus the scale-dependence of the transfer functions is determined by $`\alpha _{}`$ and $`\beta _{}`$ which describe the evolution of the curvature and entropy fluctuations at Hubble-exit during inflation. We shall now show how these can be related to the dimensionless slow-roll parameters during inflation.

## III Slow-roll inflation

We will consider inflation driven by minimally-coupled real scalar fields $`\varphi `$ and $`\chi `$ with arbitrary potential $`V(\varphi ,\chi )`$. Homogeneous scalar fields in a flat FRW cosmology obey the coupled Klein-Gordon equations

$`\ddot{\varphi }+3H\dot{\varphi }=V_\varphi ,`$ (11)
$`\ddot{\chi }+3H\dot{\chi }=V_\chi ,`$ (12)
where $`V_x`$ denotes $`V/x`$, subject to the Friedmann constraint

$$H^2=\frac{8\pi G}{3}\left(\frac{1}{2}\dot{\varphi }^2+\frac{1}{2}\dot{\chi }^2+V\right).$$
(13)
Fields interact both through their explicit interaction potential and gravitationally.

Inhomogeneous but linear perturbations about the non-linear but homogeneous background solutions obey the perturbed Klein-Gordon equations which can be written as

$`\ddot{\delta \varphi }+3H\dot{\delta \varphi }+\left[{\displaystyle \frac{k^2}{a^2}}+V_{\varphi \varphi }{\displaystyle \frac{8\pi G}{a^3}}{\displaystyle \frac{d}{dt}}\left({\displaystyle \frac{a^3}{H}}\dot{\varphi }^2\right)\right]\delta \varphi `$ (14)
$`=\left[V_{\varphi \chi }{\displaystyle \frac{8\pi G}{a^3}}{\displaystyle \frac{d}{dt}}\left({\displaystyle \frac{a^3}{H}}\dot{\varphi }\dot{\chi }\right)\right]\delta \chi ,`$ (15)
$`\ddot{\delta \chi }+3H\dot{\delta \chi }+\left[{\displaystyle \frac{k^2}{a^2}}+V_{\chi \chi }{\displaystyle \frac{8\pi G}{a^3}}{\displaystyle \frac{d}{dt}}\left({\displaystyle \frac{a^3}{H}}\dot{\chi }^2\right)\right]\delta \chi `$ (16)
$`=\left[V_{\chi \varphi }{\displaystyle \frac{8\pi G}{a^3}}{\displaystyle \frac{d}{dt}}\left({\displaystyle \frac{a^3}{H}}\dot{\chi }\dot{\varphi }\right)\right]\delta \varphi .`$ (17)
where the field perturbations are defined in the spatially-flat gauge .

In the standard approach  one defines five slow-roll parameters, two describing the slope of the potential

$$ϵ_\varphi \frac{1}{16\pi G}\left(\frac{V_\varphi }{V}\right)^2,ϵ_\chi \frac{1}{16\pi G}\left(\frac{V_\chi }{V}\right)^2,$$
(18)
and three describing the curvature

$`\eta _{\varphi \varphi }{\displaystyle \frac{1}{8\pi G}}\left({\displaystyle \frac{V_{\varphi \varphi }}{V}}\right),\eta _{\chi \chi }{\displaystyle \frac{1}{8\pi G}}\left({\displaystyle \frac{V_{\chi \chi }}{V}}\right),`$ (19)
$`\eta _{\varphi \chi }{\displaystyle \frac{1}{8\pi G}}\left({\displaystyle \frac{V_{\varphi \chi }}{V}}\right).`$ (20)
The slow-roll equations give an approximate solution for the growing mode solution when max$`\{ϵ_i,|\eta _{ij}|\}1`$. The slow-roll solutions for the homogeneous background are given by

$$\dot{\varphi }^2\frac{2}{3}ϵ_\varphi V,\dot{\chi }^2\frac{2}{3}ϵ_\chi V.$$
(21)
where $``$ denotes equality in the slow-roll approximation while linear perturbations on large-scales ($`kaH`$) obey

$`H^1\dot{\delta \varphi }`$ $``$ $`\left(2ϵ_\varphi \eta _{\varphi \varphi }\right)\delta \varphi +\left(\pm 2\sqrt{ϵ_\varphi ϵ_\chi }\eta _{\varphi \chi }\right)\delta \chi ,`$ (22)
$`H^1\dot{\delta \chi }`$ $``$ $`\left(2ϵ_\chi \eta _{\chi \chi }\right)\delta \chi +\left(\pm 2\sqrt{ϵ_\chi ϵ_\varphi }\eta _{\varphi \chi }\right)\delta \varphi .`$ (23)
The $`\eta _{ij}`$ slow-roll parameters represent the explicit interaction via the potential $`V(\varphi ,\chi )`$, while $`ϵ_i`$ terms are due to the gravitational coupling.

We will adopt the approach of Gordon et al.  and perform a local field rotation to identify the instantaneous adiabatic and entropy perturbations along and orthogonal to the background trajectory in field-space:

$`\delta \sigma =\mathrm{cos}\theta \delta \varphi +\mathrm{sin}\theta \delta \chi ,`$ (24)
$`\delta s=\mathrm{sin}\theta \delta \varphi +\mathrm{cos}\theta \delta \chi ,`$ (25)
where $`\mathrm{tan}\theta =\dot{\chi }/\dot{\varphi }\pm \sqrt{ϵ_\chi /ϵ_\varphi }`$. This approach can be readily extended to include multiple scalar fields and non-minimal coupling . The curvature and entropy perturbations, defined in Eqs. (3) and (4) during inflation, then take the simple form

$$\frac{H\delta \sigma }{\dot{\sigma }},𝒮=\frac{H\delta s}{\dot{\sigma }}$$
(26)
The local field rotation (24) allows one of the slow-roll parameters to be eliminated, in this case the slope orthogonal to the trajectory, $`ϵ_s0`$ in slow-roll, and we are left with four parameters: one describing the slope of the potential

$$ϵ\frac{1}{16\pi G}\left(\frac{V_\sigma }{V}\right)^2ϵ_\varphi +ϵ_\chi ,$$
(27)
and three describing the curvature

$`\eta _{\sigma \sigma }`$ $`=`$ $`\eta _{\varphi \varphi }\mathrm{cos}^2\theta +2\eta _{\varphi \chi }\mathrm{cos}\theta \mathrm{sin}\theta +\eta _{\chi \chi }\mathrm{sin}^2\theta ,`$ (28)
$`\eta _{\sigma s}`$ $`=`$ $`(\eta _{\chi \chi }\eta _{\varphi \varphi })\mathrm{sin}\theta \mathrm{cos}\theta +\eta _{\varphi \chi }(\mathrm{cos}^2\theta \mathrm{sin}^2\theta ),`$ (29)
$`\eta _{ss}`$ $`=`$ $`\eta _{\varphi \varphi }\mathrm{sin}^2\theta 2\eta _{\varphi \chi }\mathrm{sin}\theta \mathrm{cos}\theta +\eta _{\chi \chi }\mathrm{cos}^2\theta .`$ (30)
Alternatively we could choose to diagonalise the mass matrix, $`V_{ij}`$, to eliminate one $`\eta `$-term and have two slopes and two curvature parameters. Either way we see that the local evolution of the fields and their perturbations at any instant can be described by four slow-roll parameters.

The background slow-roll solution is then given by

$$\dot{\sigma }^2\frac{2}{3}ϵV,H^1\dot{\theta }\eta _{\sigma s},$$
(31)
while the perturbations obey

$`H^1\dot{\delta \sigma }`$ $``$ $`\left(2ϵ\eta _{\sigma \sigma }\right)\delta \sigma 2\eta _{\sigma s}\delta s,`$ (32)
$`H^1\dot{\delta s}`$ $``$ $`\eta _{ss}\delta s.`$ (33)
The entropy field perturbation $`\delta s`$ evolves independently of the adiabatic field perturbation $`\delta \sigma `$ on large scales. However the large-scale entropy perturbations do affect the evolution of the adiabatic perturbations when $`\eta _{\sigma s}0`$.

In terms of the dimensionless perturbations $``$ and $`𝒮`$ we have

$`\dot{}`$ $``$ $`2\eta _{\sigma s}H𝒮,`$ (34)
$`\dot{𝒮}`$ $``$ $`\left(2ϵ+\eta _{\sigma \sigma }\eta _{ss}\right)H𝒮.`$ (35)
which provides a specific example of the more general form for the evolution of curvature and entropy perturbations given in Eqs. (5). In particular the scale-dependence of the integrated transfer functions, Eqs. (9), can be written in terms of the slow-roll parameters when the mode crosses outside the Hubble-scale:

$`\alpha _{}`$ $``$ $`2\eta _{\sigma s},`$ (36)
$`\beta _{}`$ $``$ $`2ϵ+\eta _{\sigma \sigma }\eta _{ss}.`$ (37)
## IV Initial power spectra

Weakly-interacting, light fields acquire a spectrum of vacuum fluctuations at Hubble-crossing ($`k=a_{}H_{}`$)

$$𝒫_{\delta \varphi }|_{}𝒫_{\delta \chi }|_{}\left(\frac{H_{}}{2\pi }\right)^2,$$
(38)
which describe independent Gaussian random fields, i.e. zero cross-correlation

$$𝒞_{\delta \varphi ,\delta \chi }|_{}=0.$$
(39)
The local rotation (24) to the instantaneous adiabatic and entropy field perturbations, gives

$`𝒫_{\delta \sigma }|_{}𝒫_{\delta s}|_{}\left({\displaystyle \frac{H_{}}{2\pi }}\right)^2,`$ (40)
$`𝒞_{\delta \sigma ,\delta s}|_{}=0.`$ (41)
Hence, using Eq. (26), the adiabatic and entropy power spectra at Hubble-crossing are given by

$$𝒫_{}|_{}𝒫_𝒮|_{}\left(\frac{H^2}{2\pi \dot{\sigma }}\right)_{}^2\frac{8}{3ϵ}\frac{V_{}}{M_P^4}.$$
(42)
Although, as explained earlier, the normalisation of the dimensionless entropy perturbation during inflation is arbitrary, it proves convenient to use that given in Eq. (4) so that $``$ and $`𝒮`$ have equal power at Hubble-crossing.

The spectral tilts (defined by $`n_xd\mathrm{ln}𝒫_x/d\mathrm{ln}k`$) are given by

$$n_{}|_{}n_𝒮|_{}6ϵ+2\eta _{\sigma \sigma }.$$
(43)
Gravitational waves are generated with a spectrum

$$𝒫_T|_{}\frac{128}{3}\frac{V_{}}{M_P^4}$$
(44)
and spectral tilt

$$n_T|_{}2ϵ.$$
(45)
A key observation is that the tensor-scalar ratio at Hubble-crossing, even in multi-field slow-roll inflation, can be given from Eqs. (42), (44) and (45) as

$$\left(\frac{𝒫_T}{𝒫_{}}\right)_{}16ϵ8n_T|_{}.$$
(46)
## V Final power spectra

Applying the transfer matrix (6) to the initial scalar spectra we obtain the resulting curvature and isocurvature power spectra at the start of the conventional radiation-dominated era:

$`𝒫_{}`$ $`=`$ $`\left(1+T_𝒮^2\right)𝒫_{}|_{},`$ (47)
$`𝒫_𝒮`$ $`=`$ $`T_{𝒮𝒮}^2𝒫_{}|_{},`$ (48)
$`𝒞_𝒮`$ $`=`$ $`T_𝒮T_{𝒮𝒮}𝒫_{}|_{}.`$ (49)
A dimensionless measure of the correlation can be defined in terms of a correlation angle $`\mathrm{\Delta }`$ such that

$$\mathrm{cos}\mathrm{\Delta }\frac{𝒞_𝒮}{𝒫_{}^{1/2}𝒫_𝒮^{1/2}}\frac{T_𝒮}{\sqrt{1+T_𝒮^2}}.$$
(50)
Note that the scalar metric perturbation at Hubble-crossing can thus be reconstructed from the observed curvature perturbation at late times and the cross-correlation angle:

$$𝒫_{}|_{}𝒫_{}\mathrm{sin}^2\mathrm{\Delta }.$$
(51)
The tensor perturbations, in contrast to the scalar perturbations, remain ‘frozen-in’ on large scales, and decoupled from the scalar perturbations at linear order. Thus the primordial perturbation spectrum for gravitational waves is given by Eqs. (44) and (45)

$$𝒫_T=𝒫_T|_{},n_T=n_T|_{}.$$
(52)
The consistency condition for the tensor-scalar amplitudes at Hubble-crossing can thus be rewritten using Eqs. (46), (51) and (52) as a consistency relation between the tensor-scalar amplitudes at late times:

$$\frac{𝒫_T}{𝒫_{}}8n_T\mathrm{sin}^2\mathrm{\Delta }.$$
(53)
Any two-field model of slow-roll inflation predicts that this relation should hold between quantities which are directly observable, so long as the amplitude of the isocurvature and tensor perturbations prove to be large enough. This relation was first obtained in Ref.  just *at the end* of an inflationary period where two scalar fields are present (see Eq. (59) of Ref. ). We have shown that this consistency relation (53) between the tensor-scalar amplitudes is not modified by any linear processes the matter perturbations may undergo between the end of inflation and some later time $`t`$.

The scale-dependence of the final scalar power spectra depends both on the scale dependence of the initial spectra ($`n_{}|_{}`$) and on the transfer functions $`T_𝒮`$ and $`T_{𝒮𝒮}`$. The spectral tilts are given from Eqs. (4749) byIn this notation, the spectral index for adiabatic scalar perturbations is conventionally given as $`n=1+n_{}`$ so that a scale-invariant (Harrison-Zel’dovich) spectrum corresponds to $`n_{}=0`$.

$`n_{}`$ $`=`$ $`n_{}|_{}+H_{}^1(T_𝒮/t_{})\mathrm{sin}2\mathrm{\Delta },`$ (54)
$`n_𝒮`$ $`=`$ $`n_{}|_{}+2H_{}^1(\mathrm{ln}T_{𝒮𝒮}/t_{}),`$ (55)
$`n_𝒞`$ $`=`$ $`n_{}|_{}+H_{}^1\left[(T_𝒮/t_{})\mathrm{tan}\mathrm{\Delta }+(\mathrm{ln}T_{𝒮𝒮}/t_{})\right],`$ (56)
where we have used Eq. (50) to eliminate $`T_𝒮`$ in favour of the observable correlation angle $`\mathrm{\Delta }`$. Substituting in Eq. (43) for the tilt at Hubble-exit, and Eqs. (9) and (37) for the scale-dependence of the transfer functions, we obtain

$`n_{}`$ $``$ $`(64\mathrm{cos}^2\mathrm{\Delta })ϵ`$ (58)
$`+2\left(\eta _{\sigma \sigma }\mathrm{sin}^2\mathrm{\Delta }+2\eta _{\sigma s}\mathrm{sin}\mathrm{\Delta }\mathrm{cos}\mathrm{\Delta }+\eta _{ss}\mathrm{cos}^2\mathrm{\Delta }\right),`$
$`n_𝒮`$ $``$ $`2ϵ+2\eta _{ss},`$ (59)
$`n_𝒞`$ $``$ $`2ϵ+2\eta _{ss}+2\eta _{\sigma s}\mathrm{tan}\mathrm{\Delta }.`$ (60)
We emphasize that although the overall amplitude of the transfer functions $`T_𝒮`$ and $`T_{𝒮𝒮}`$ are dependent upon the evolution after Hubble-exit, through reheating and into the radiation dominated era, the spectral tilts of the resulting perturbation spectra can be expressed solely in terms of the slow-roll parameters at Hubble-crossing during inflation and the correlation angle $`\mathrm{\Delta }`$ which can (in principle) be determined by observations.

## VI Model-dependent relations

In addition to the consistency condition (53) that applies to any slow-roll model of two-field inflation, there are additional model-dependent relations that will hold for restricted classes of two-field inflation.

In Ref.  a second consistency relation was derived for curvature and entropy perturbations at the end of inflation using the integrated slow-roll solutions:

$$n_𝒞n_𝒮+\frac{n_{}+n_𝒮2n_𝒞}{2\mathrm{sin}^2\mathrm{\Delta }}0.$$
(61)
From Eqs. (54) one sees that in fact this holds for all models for which $`H_{}^1\mathrm{ln}T_{𝒮𝒮}/t_{}0`$. This requires $`\beta _{}0`$ in Eq. (10) which can be given as a constraint on the slow-roll parameters at Hubble-exit by Eq. (37).

Another class of two-field inflation models are those in which the curvature and isocurvature perturbations are effectively decoupled around the time of Hubble-exit, $`\alpha _{}0`$ in Eq. (5). In terms of slow-roll parameters at Hubble-exit this requires, from Eq. (36), that $`\eta _{\sigma s}0`$. This includes models in which only one scalar field evolves during inflation, but where both fields play a significant dynamical role during reheating or afterwards. From Eqs. (58) we see immediately that we have the constraint

$$n_𝒮n_𝒞.$$
(62)
The curvaton model for the origin of cosmological structure proposed in Ref.  falls into this class of models. In the curvaton scenario the initial curvature perturbation at Hubble-exit (or later) during inflation is taken to be negligible, i.e., $`_{}`$. The curvature perturbation observed during the subsequent radiation or matter dominated eras is supposed to be due entirely to an initial isocurvature perturbation at Hubble-exit. As can be seen from Eq. (51) this implies that the resulting curvature and isocurvature perturbations must be 100% correlated, $`\mathrm{sin}\mathrm{\Delta }0`$. Unfortunately Eq. (53) then shows that the amplitude of tensor perturbations must be negligible, $`𝒫_T0`$. Instead we have a constraint solely in terms of the scalar spectra from Eqs. (58):

$$n_{}n_𝒮n_𝒞.$$
(63)
## VII Conclusions

In this paper we have shown how curvature and entropy perturbations produced by any slow-roll model of two-field inflation can be related to observable curvature and matter-isocurvature perturbation spectra at late times.

The resulting amplitude and tilt of the spectra of curvature and entropy perturbations and their correlation can be described by six parameters which may in principle be determined observationally. These six observables are determined by seven model parameters: the Hubble rate during inflation, four dimensionless slow-roll parameters, and two transfer functions $`T_𝒮`$ and $`T_{𝒮𝒮}`$ which are dependent upon the detailed physics of reheating. This situation is analogous to the case of single-field inflation where the two observables (amplitude and tilt) of the adiabatic curvature perturbation spectrum is determined by three model parameters: the Hubble rate during inflation and two slow-roll parameters.

To break the degeneracy we require an observable spectrum of gravitational waves produced during inflation, whose amplitude and tilt gives two more observables, and hence the observationally testable consistency relation (53), which is a generalisation of the single-field relation .

Although the amplitude of the isocurvature and cross-correlation spectra are dependent upon two transfer functions $`T_𝒮`$ and $`T_{𝒮𝒮}`$ which are, a priori, unknowns, the correlation angle, $`\mathrm{\Delta }`$, is a direct measure of one of these, $`T_𝒮`$. This enables one to quantify the contribution of non-adiabatic perturbations to the late-time curvature and hence reconstruct the original curvature perturbation spectrum at Hubble-exit from that observed at late times. A measure of the amplitude of the late-time isocurvature amplitude then allows one to determine $`T_{𝒮𝒮}`$.

We have shown that the spectral tilts of the tensor and scalar spectra can be written in terms of the four slow-roll parameters describing the evolution at the time of Hubble-exit during inflation. This yields additional consistency relations in specific models such as the curvaton scenario .

Finally we note that the relation (51) between the isocurvature correlation angle $`\mathrm{\Delta }`$ and the change in the large-scale curvature assumes that only one entropy mode exists at horizon-exit during inflation. In inflation models with more than two light fields during inflation, an additional uncorrelated entropy mode at horizon-crossing could contribute to the isocurvature without affecting the curvature at late times. Thus our generalised consistency relation (53) only applies to two-field models of inflation. For three or more light fields during inflation we again have an inequality

$$\frac{𝒫_T}{𝒫_{}}8n_T\mathrm{sin}^2\mathrm{\Delta }.$$
(64)
At the same time, we have only considered one observable isocurvature mode in the radiation-dominated era. The general cosmological perturbation can include as many isocurvature modes as there are distinguishable matter components . The correlation of these additional modes with the curvature could enable one to reconstruct the curvature perturbation at horizon-exit even in the presence of additional light fields during inflation. In general one would expect to be able to find a tensor-scalar consistency condition when there are as many observable perturbation modes in the radiation dominated universe after inflation as there are light fields during inflation.

###### Acknowledgements.

NB was partially supported by a Marie Curie Fellowship of the European Community programme HUMAN POTENTIAL under contract HPMT-CT-2000-00096. DW is supported by the Royal Society.


text:
# Simple Mechanical Equivalents of Stepping Rotary Dynamics in F1-ATPase

## Abstract

Two simple (rotator and one-particle) mechanistic models are suggested to describe simultaneously at a minimal level of sophistication two basic functions of F1-ATPase: a motor regime driven by ATP hydrolysis and its inverted function as ATP synthesis. This description is consistent with the so-called rotary binding-change mechanism, a milestone of functioning ATP synthase, and uses a stepping (driving) function associated with two sequences of time instants, at which hydrolysis and synthesis reactions occur. It is useful to analyse experimental data and numerical simulations indeed predict corresponding dynamic behavior.

PACS numbers: 05.60.-k, 05.40.-a, 87.10.+e

Recently, the modeling of molecular motors - enzymes which transduce chemical energy into directed mechanical motion - based on the idea of gaining useful work by rectification of zero-mean noise fluctuations has attracted considerable attention  and several models exploiting the so-called ratchet mechanism have been elaborated (see, e.g., Refs. , to mention a few). In this context, ATP (adenosinetriphosphate) synthase shown schematically in Fiq. 1, being a realistic molecular engine of great interest nowadays , should also be studied from the point of view of biological physics . This machinery is composed of two rotary motors: a membrane-embedded unit F0 and water-surrounded F1-ATPase (also called F1) connected by a coiled-coil $`\gamma `$ subunit. ATP synthase works as a reversible motor-pump machine: the proton flow through F0 is believed to create a clockwise (when F1 is viewed from the F0 side) torque that turns $`\gamma `$, whereupon ATP molecules are sequentially synthesized at three catalytic sites, one on each $`\beta `$ subunit. Vice versa, ATP hydrolysis, which also occurs sequentially on $`\beta `$’s, but in the opposite direction, has been demonstrated to make $`\gamma `$ rotate backwards, converting F0 into a proton pump. In this case, $`\gamma `$ is driven by sequential hinge-bending motions of $`\beta `$’s, like a crankshaft by the pistons in a car engine (for more details see Ref. ). In this paper, we focus on F1-ATPase and consider its operation in both hydrolysis (as a motor) and synthesis (as a synthesizer) directions, using in parallel two simple mechanistic analogs: a plane rotator and a particle subjected to a periodic potential. Our description is consistent with Boyer’s binding-change mechanism , the recent findings of Cherepanov et al. and Junge et al.  on elasticity properties of the $`\gamma `$ subunit, as well as with the experimental results of Yasuda et al. .

The structure of F1-ATPase and the mechanics of motions within it are too complex to allow a detailed description of all interactions and motions of its different parts, i.e., the three $`\beta `$ and one $`\gamma `$ subunits . Therefore, it would be useful to describe this very sophisticated three-dimensional system, using simple mechanical equivalents (springs, particles, etc.) and keeping the main features of rotary dynamics found in previous studies, such as the modeling of Oster and Wang  and others . This approach, “from complexity to simplicity”, is often used in biological physics. The typical example of such a modeling is the propagation of a nerve impulse on the giant axon of the squid, where insight in the dynamics of the original Hodgkin-Huxley equations  has been obtained by reduction to the minimal FitzHugh-Nagumo system .

Here the three-dimensional and four-body interaction in the $`\beta _3\gamma `$ subcomplex is suggested to be effectively described as a coupling of a planar rotator of length $`R_0`$ centered in the middle of an equilateral triangle (see left panels of Figs. 2 and 3) with three equivalent catalytic sites (denote them by numbers 1, 2, and 3) at the vertices of the triangle. Obviously, this rotor-stator interaction, resulting in a crankshaft-like rotation of $`\gamma `$ (and cooperative catalysis on $`\beta `$’s), is a periodic function: $`U(\theta +2\pi )=U(\theta )`$, where $`\theta `$ denotes the angular position of the rotator (positive if counter-clockwise). The mechanical equivalent of a driving torque on $`\gamma `$ can be chosen as a stretched spring or an effective particle displaced from equilibrium in the periodic potential $`U(\theta )`$ as illustrated in the left and the right panels of Figs. 2 and 3, respectively. At each site $`i=1,2,3`$, a spring $`K_i`$ is attached connecting this site with the rotator. All the three springs are supposed to be identical, but only one spring is allowed to be switched on, while the other two are switched off, at a time. Then sequential switching the springs will result in a power stroke on $`\gamma `$. Without loss of generality, the rotor-stator potential (given in units of the hydrolysis energy $`W80`$ pN$``$nm) can be written as

$$U(\theta )=[r(\theta )a]^2/(la)^2,$$
(1)
where $`a=d/R_0`$ is the length of each spring $`K_i`$ being undistorted, $`r(\theta )=\sqrt{1+(1+a)^22(1+a)\mathrm{cos}\theta }`$ the instantaneous spring length, and $`l=r(\pm 2\pi /3)`$.

Let us now describe how our spring system operates in both the hydrolysis and synthesis directions and how it can be coordinated with ATP hydrolysis/synthesis reactions at the catalytic sites of the $`\beta `$ subunits. According to Boyer’s hypothesis  supported by the structural studies by Walker and coworkers , and recently by direct observation of Noji et al. , each site 1, 2, or 3 can be found at least in one of the three states: T (ATP binding), E (empty), and D (ADP binding), at a time. Structurally, they are arranged as T, E, and D counter-clockwise (see Figs. 1-3) and can be put on the $`\theta `$ axis at the lattice (“catalytic”) sites with spacing $`2\pi /3`$, as shown in the right panels of Figs. 2 and 3. The dimensionless periodic (with period $`2\pi `$) potential $`U(\theta )`$ \[not necessary of the form (1)\] is supposed to be “rigidly tied” to this lattice, so that its minima are always found at sites with state T. We assume this potential to satisfy the normalization conditions: $`U`$(T)$`=0`$ and $`U`$(D)$`=1`$. The last constarint means that the potential energy of the effective particle in state D is equal to the free hydrolysis energy $`W`$.

Consider first the hydrolysis direction when F1 operates as a motor (see Fig. 2). Let initially the $`\gamma `$ subunit (rotor) be found at equilibrium, performing there thermal fluctuations. This state is represented by spring $`K_1`$ being undistorted and switched on state T, while the springs at the other sites ($`K_2`$ and $`K_3`$) are switched off. In the particle equivalent, this situation is represented in the right panel of Fig. 2(a) by a particle fluctuating in the vicinity of one of the minima of the potential $`U(\theta )`$, i.e., in state T. When an ATP molecule settles into site 2 which is found at this time in state E, it appears bound there, resulting in ATP binding: E $``$ T. According to the rotary binding-change mechanism , this transition implies the two conformational changes at the next two sites: release of the inorganic phosphate (P) and the ADP (adenosinediphosphate) molecule from site 2 (D $``$ E), and hydrolysis of the ATP molecule located at site 3 (T $``$ D). After these state transitions have occured, spring $`K_1`$ is switched off, while spring $`K_2`$ is switched on, causing the power stroke on the rotor as demonstrated by Fig. 2(b). Therefore the rotor is driven forward before it reaches a new equilibrium state, stepping forward by $`2\pi /3`$. Correspondingly, as shown in the right panel, the potential $`U(\theta )`$ steps forward (to the right) by $`2\pi /3`$, so that the particle appears to be lifted uphill at the level $`U=1`$, thereafter sliding down and finally dwelling in the next potential minimum before the next sequence of conformational changes takes place. However, if occasionally two sequential conformational transitions occur very close in time resulting in two almost simultaneous potential steps forward, the particle appears on the positive slope of the potential $`U(\theta )`$, sliding thereafter down backwards. When the time between two sequential transitions is still short, but long enough for the particle to make a descent close to equilibrium, the double potential step forward will result in the double sliding down on the negative slope. Indeed, both such occasional steps of $`\gamma `$ loaded by an actin filament were observed in experiments . We denote the sequence of time instants when hydrolysis events occur by $`\{t_i^+\}_{i=1}^{\mathrm{}}`$ and call it a “hydrolysis sequence”.

Consider now the case, when an external torque (e.g., from the side of F0) is applied to the $`\gamma `$ subunit clockwise, as shown in the left panel of Fig. 3(a). According to Cherepanov et al. and Junge et al. , the external energy of torsion is stored as an elastic strain energy of $`\gamma `$. When the rotator turns clockwise totally by $`2\pi /3`$, the torsional energy is liberated for the synthesis of one ATP molecule at the site being in state D. Then spring $`K_1`$ is switched off, while spring $`K_3`$ is on, bringing the system to the zero-energy level ($`U=0`$). Equivalently, the particle “drops down” to equilibrium state T \[see Fig. 3(b)\]. These mechanical equivalents are again in accordance with Boyer  for ATP synthesis, when the conformational change D $``$ T implies the transitions at the other two sites: T $``$ E and E $``$ D. We denote the sequence of time instants when synthesis events occur by $`\{t_j^{}\}_{j=1}^{\mathrm{}}`$ and call it a “synthesis sequence”.

Summarizing, one can present the diagram shown in Fig. 4, which describes the elastic strain energy of the torsional rotor-stator interaction as a function of $`\theta `$, combining both the hydrolysis and synthesis directions. Arrows show the rotational direction under hydrolysis ($`\theta >0`$, motor regime) and synthesis ($`\theta <0`$, synthesizer regime).

In experiments , the $`\gamma `$ subunit was loaded by an actin filament rotating in a viscous solution. Therefore, we approach the overdamped limit and the equation of motion for the rotator driven by a periodic potential $`U(\theta )`$ fluctuating stepwise forward and backwards by $`2\pi /3`$ (due to hydrolysis power strokes and an external load torque $`𝒯_l`$) reads

$$\mathrm{\Gamma }\dot{\theta }=W_\theta U[\theta 2\pi S(t)/3]𝒯_l(\theta ,t)+\xi (t),$$
(2)
where $`\mathrm{\Gamma }`$ is a viscous friction coefficient, $`U(\theta )`$ is normalized by $`U(2\pi n)=0`$ and $`U[2\pi (n\pm 1/3)]=1`$, $`n=0,\pm 1,\mathrm{}`$ , and $`\xi (t)`$ is the Brownian torque with the auto-correlation function $`\xi (t)\xi (t^{})=2\mathrm{\Gamma }k_BT\delta (tt^{})`$, where $`k_B`$ denotes Boltzmann’s constant and $`T`$ is the absolute temperature. The stepping (driving) function

$$S(t)=\underset{i=1}{\overset{\mathrm{}}{}}\mathrm{\Theta }(tt_i^+)\underset{j=1}{\overset{\mathrm{}}{}}\mathrm{\Theta }(tt_j^{}),$$
(3)
where $`\mathrm{\Theta }(t)=0`$ for $`t<0`$ and $`\mathrm{\Theta }(t)=1`$ for $`t0`$, is defined through the two time sequences $`\{t_i^+\}_{i=1}^{\mathrm{}}`$ and $`\{t_j^{}\}_{j=1}^{\mathrm{}}`$ indicating the time instants when hydrolysis and synthesis reactions occur, respectively.

The hydrolysis sequence $`\{t_i^+\}`$ is a random process determined by ATP concentration (\[ATP\]). We define it through two characteristic duration times $`\mathrm{\Delta }t_\text{D}`$ and $`\mathrm{\Delta }t_\text{T}`$ by the recurrence relation

$$t_{i+1}^+=t_i^++\mathrm{\Delta }t_\text{D}+2\zeta _{i+1}\mathrm{\Delta }t_\text{T},i=1,2,\mathrm{},$$
(4)
where each $`\zeta _i[0,1]`$ is a random value with uniform distribution (since ATP concentration is supposed to be constant in the solution). The interval $`\mathrm{\Delta }t_\text{T}`$ is large for low \[ATP\], but tends to zero as \[ATP\] is sufficiently high. Therefore one can assume that $`\mathrm{\Delta }t_\text{T}=A_\text{T}/[\text{ATP}]`$ with some constant $`A_\text{T}>0`$. The interval $`\mathrm{\Delta }t_\text{D}`$ triggers the hydrolysis reactions by release of P and ADP on the next site of the stator. In the limit of low concentration of nucleotides (ATP and ADP), this interval is short, whereas for high concentration, the release of the hydrolysis products is impeded and therefore some saturation for $`\mathrm{\Delta }t_\text{D}`$ takes place. As a result, one can assume that $`\mathrm{\Delta }t_\text{D}=\mathrm{\Delta }t_{\text{st}}[\text{ATP}]/(C_\text{D}+[\text{ATP}])`$ with some constant $`C_\text{D}>0`$ and $`\mathrm{\Delta }t_{\text{st}}`$ being the duration time of one step. At zero temperature, it follows from the overdamped dynamics governed by Eq. (2) that $`\mathrm{\Delta }t_{\text{st}}\mathrm{}`$ (an overdamped particle approaches a potential minimum after an infinitely long time). However, at nonzero temperature, the time for one step becomes finite, because in the vicinity of equilibrium, the particle is “captured” by thermal fluctuations. Thus, in the limit $`a0`$, the potential (1) is reduced to the simple form $`U=2(1\mathrm{cos}\theta )/3`$, admitting an explicit solution of Eq. (2) for each step if $`\xi (t)0`$. Since the average amplitude of thermal fluctuations is $`\sqrt{3𝒟/2}`$, one finds that $`\mathrm{\Delta }t_{\text{st}}(3t_0/2)\mathrm{ln}\left(\sqrt{3}\text{cot}\sqrt{3𝒟/8}\right)`$, where $`t_0=\mathrm{\Gamma }/W`$ is the time unit and $`𝒟=k_BT/W`$ the dimensionless strength of white noise in Eq. (2). Since, at room temperature $`k_BT4`$ pN$``$nm, we thus have $`𝒟0.05`$, so that $`\mathrm{\Delta }t_{\text{st}}`$ can be estimated for each viscous load $`\mathrm{\Gamma }`$.

Averaging Eq. (4), one finds that $`t_{j+1}^+t_j^+=\mathrm{\Delta }t_\text{D}+\mathrm{\Delta }t_\text{T}`$ and therefore the rotational rate of $`\gamma `$ (number of revolutions per second) is $`V=\left[3\left(\mathrm{\Delta }t_\text{D}+\mathrm{\Delta }t_\text{T}\right)\right]^1`$. Inserting here the dependences of $`\mathrm{\Delta }t_{\text{D,T}}`$ on \[ATP\] given above, one finds

$$V=\frac{V_{\text{max}}[\text{ATP}]}{K_\text{M}+[\text{ATP}]^2/(C_\text{D}+[\text{ATP}])},$$
(5)
where $`V_{\text{max}}=(3\mathrm{\Delta }t_{\text{st}})^1=\left(\mathrm{\Delta }t_\text{D}\right)^1`$ is a maximal average velocity (as $`[\text{ATP}]\mathrm{}`$) and the constant $`K_\text{M}=A_\text{T}/\mathrm{\Delta }t_{\text{st}}`$ can be identified as the Michaelis constant, because Eq. (5) is reduced to the Michaelis-Menten law in the limit $`C_\text{D}0`$. According to Yasuda et al. , $`K_\text{M}=0.8\mu `$M and $`V_{\text{max}}=4`$ s-1, and for these values the dependence (5) is shown in Fig. 5 (including the experimental data), with monotonic behavior for $`C_\text{D}K_\text{M}`$. Similarly , one can assume that the one-step duration depends on the length of the filament $`L`$ as $`\mathrm{\Delta }t_{\text{st}}g_0+g_1L^3`$, and substituting this expression into Eq. (5), one finds for small $`C_\text{D}`$ the dependence $`V(L)\frac{1}{3}\left(A_\text{T}/[\text{ATP}]+g_0+g_1L^3\right)^1`$ plotted in Fig. 6, where the constants $`A_\text{T}`$ and $`g_{0,1}`$ are fitted to the experiments .

As described above, for a given random hydrolysis sequence (4), each synthesis instant $`t_j^{}`$ is defined as the time when the rotor, being at some time in state T, rotates backwards by $`2\pi /3`$. Direct simulations of the dimensionless ($`\tau =t/t_0`$) equation (2) with the potential (1) are presented in Fig. 7. Here the intervals $`\mathrm{\Delta }\tau _{\text{D,T}}=\mathrm{\Delta }t_{\text{D,T}}/t_0`$ in the sequence (4) are given through the constants $`C_\text{D}`$ and $`K_\text{M}`$, as well as the parameter $`\mathrm{\Delta }\tau _{\text{st}}=\mathrm{\Delta }t_{\text{st}}/t_0=W/3\mathrm{\Gamma }V_{\text{max}}`$ to be evaluated from experiments. Thus, using that $`\mathrm{\Gamma }(L=1\mu \text{m})1`$ pN$``$nm$``$s and $`V_{\text{max}}=4`$ s-1 , one finds $`\mathrm{\Delta }\tau _{\text{st}}6.75.`$ In the case without load (curves 1 and 2), the average velocity $`\theta /2\pi \tau =\mathrm{\Gamma }V/W`$ is in good agreement with the direct observations (see Fig. 3 of Ref. ) and the law plotted in Fig. 5 at $`C_\text{D}=K_\text{M}`$, where the two velocities shown with dotted lines 1 and 2 correspond to curves 1 and 2 in Fig. 7, respectively. Note that the constant $`C_\text{D}`$ in Eq. (5) implicitly describes the main feature of trajectories at low \[ATP\] (see curve 2): on average the number of multi-steps exceeds that of steps backwards, as observed experimentally . Next, when a load torque $`𝒯_l>0`$ is applied, the rotational rate decreases with increase of this torque, as illustrated by curve 3 in Fig. 7. Moreover, when the load exceeds some threshold value, the motor operates in inverse, as shown by curves 4 and 5. Similarly to Lattanzi and Maritan , the law (5) can be modified by subtracting a positive constant that controls the direction of rotation if $`𝒯_l>0`$.

Thus, we have developed two (rotator and one-particle) physical models of archetypal simplicity, which are consistent with the rotary binding-change mechanism  and the elasticity properties of the $`\gamma `$ subunit . The cooperative rotational catalysis at the three $`\beta `$ subunits is described through two time sequences, each for switching hydrolysis and synthesis reactions, by adjusting the statistics of switching to satisfy the recent experimental results . The models described in this paper are generic and simple; they do not depend on details of the periodic potential $`U(\theta )`$. In the hydrolysis (motor) direction, the $`\gamma `$ subunit works in a “passive” regime; only all the $`\beta `$ subunits are coordinated in the cooperative rotational catalysis. In the reversible (synthesis) direction, $`\gamma `$ is “active”, causing the corresponding (again cooperative, but in the inverse sequence) conformational changes after its strain energy of torsion reaches the free ATP hydrolysis energy. These important features are consistent with both Boyer’s binding-change mechanism  and the findings of Cherepanov et al. and Junge et al. . The dependences of the model parameters on ATP concentration are general and physically motivated. In the framework of our description, the load torque $`𝒯_l(\theta ,t)`$ generated by the F0 part can further be involved explicitly resulting in a general motor/pump model of ATP synthase.

We also conclude that the puzzle, how does the binding-change mechanism work, may be essential not only for understanding the chemistry (dissipative catalysis) of creation of ATP, one of the most important processes in life, but also constitute a key physical problem behind the function of molecular motors, such as design of man-made molecular devices.

We acknowledge partial financial support from the European Union under the INTAS Grant No. 97-0368 and the LOCNET Project No. HPRN-CT-1999-00163. We thank A.C. Scott for stimulating and helpful discussions.

FIGURE CAPTIONS

FIG. 1. Schematics of ATP synthase adapted from Ref. . An asymmetric $`\gamma `$ shaft rotates relatively to the hexamer formed by $`\alpha `$ and three $`\beta `$ subunits arranged alternatively. The other subunits, which constitute F0 including the “anchor” part are not shown. The positive direction of $`\gamma `$ rotation and the directions of proton flow and rotational catalysis (sequential synthesis/hydrolysis reactions in the hexamer) are shown by the arrows.

FIG. 2. Spring (left panels) and particle (right panels) equivalents of the rotor-stator system evolving in hydrolysis direction. (a) Rotor (left) and particle (right) are found in equilibrium (in state T). (b) Power stroke caused by stretched spring $`K_2`$ will rotate $`\gamma `$ counter-clockwise (left). Sliding the particle down on the negative slope of periodic potential $`U(\theta )`$, after it has moved forward by $`2\pi /3`$ (right).

FIG. 3. Spring (left panels) and particle (right panels) equivalents of the rotor-stator system evolving in synthesis direction. (a) External torque drives the rotator clockwise and elastic strain energy of the system is stored in spring $`K_1`$ (left). Lifting particle uphill in potential $`U(\theta )`$ (right). (b) Release of elastic strain energy after synthesis takes place (left). After the particle energy has reached the value $`U=1`$, potential $`U(\theta )`$ steps backwards by $`2\pi /3`$, allowing the particle to “drop downhill” to zero energy level (right).

FIG. 4. Strain energy of the rotor-stator system against angular position $`\theta `$ in hydrolysis ($`\theta >0`$) and synthesis ($`\theta <0`$).

FIG. 5. Rotational rate of $`\gamma `$ against ATP concentration calculated for three values of $`C_\text{D}`$, using Eq. (5). Experimental results  shown by circles are given for comparison.

FIG. 6. Rotational rate of $`\gamma `$ against the length of actin filament: experimental results (circles, squares, and triangles) and dependences $`V(L)`$ calculated for three values of ATP concentration.

FIG. 7. Typical trajectories for different regimes of F1. Curves 1 and 2 demonstrate pure motor regime (without load) for high (curve 1; $`\mathrm{\Delta }\tau _\text{D}=6.75`$ and $`\mathrm{\Delta }\tau _\text{T}=0`$) and low (curve 2; $`\mathrm{\Delta }\tau _\text{D}=2`$, $`\mathrm{\Delta }\tau _\text{T}=10`$, \[ATP\] = 0.4 $`\mu `$M, and $`C_\text{D}=K_\text{M}=0.8`$ $`\mu `$M) ATP concentration. The other trajectories illustrate mixed motor/synthesizer regimes for different constant loads: below threshold (curve 3; $`\mathrm{\Delta }\tau _\text{D}=1.7`$, $`\mathrm{\Delta }\tau _\text{T}=20`$, and $`𝒯_l=20`$ pN$``$nm), nearby threshold (curve 4; $`\mathrm{\Delta }\tau _\text{D}=6.75`$, $`\mathrm{\Delta }\tau _\text{T}=0`$, and $`𝒯_l=𝒯_{\text{th}}38.4`$ pN$``$nm), and above threshold (curve 5; $`\mathrm{\Delta }\tau _\text{D}=6.75`$, $`\mathrm{\Delta }\tau _\text{T}=0`$, and $`𝒯_l=0.48`$ pN$``$nm).