Including functional usability features in a Model-Driven Development Method

The Software Engineering (SE) community has historically focused on working with models to represent functionality and persistence, pushing interaction modelling into the background, which has been covered by the Human Computer Interaction (HCI) community. Recently, adequately modelling interaction, and specifically usability, is being considered as a key factor for success in user acceptance, making the integration of the SE and HCI communities more necessary. If we focus on the Model-Driven Development (MDD) paradigm, we notice that there is a lack of proposals to deal with usability features from the very first steps of software development process. In general, usability features are manually implemented once the code has been generated from models. This contradicts the MDD paradigm, which claims that all the analysts? effort must be focused on building models, and the code generation is relegated to model to code transformations. Moreover, usability features related to functionality may involve important changes in the system architecture if they are not considered from the early steps. We state that these usability features related to functionality can be represented abstractly in a conceptual model, and their implementation can be carried out automatically.

Uncertainty Analysis in New Seismic Hazard Study of Spain Aimed at the Revision of the Spanish Building Code.

In this paper we present a global overview of the recent study carried out in Spain for the new hazard map, which final goal is the revision of the Building Code in our country (NCSE-02). The study was carried our for a working group joining experts from The Instituto Geografico Nacional (IGN) and the Technical University of Madrid (UPM) , being the different phases of the work supervised by an expert Committee integrated by national experts from public institutions involved in subject of seismic hazard. The PSHA method (Probabilistic Seismic Hazard Assessment) has been followed, quantifying the epistemic uncertainties through a logic tree and the aleatory ones linked to variability of parameters by means of probability density functions and Monte Carlo simulations. In a first phase, the inputs have been prepared, which essentially are: 1) a project catalogue update and homogenization at Mw 2) proposal of zoning models and source characterization 3) calibration of Ground Motion Prediction Equations (GMPE’s) with actual data and development of a local model with data collected in Spain for Mw < 5.5. In a second phase, a sensitivity analysis of the different input options on hazard results has been carried out in order to have criteria for defining the branches of the logic tree and their weights. Finally, the hazard estimation was done with the logic tree shown in figure 1, including nodes for quantifying uncertainties corresponding to: 1) method for estimation of hazard (zoning and zoneless); 2) zoning models, 3) GMPE combinations used and 4) regression method for estimation of source parameters. In addition, the aleatory uncertainties corresponding to the magnitude of the events, recurrence parameters and maximum magnitude for each zone have been also considered including probability density functions and Monte Carlo simulations The main conclusions of the study are presented here, together with the obtained results in terms of PGA and other spectral accelerations SA (T) for return periods of 475, 975 and 2475 years. The map of the coefficient of variation (COV) are also represented to give an idea of the zones where the dispersion among results are the highest and the zones where the results are robust.

A model-driven approach to teaching concurrency

We present an undergraduate course on concurrent programming where formal models are used in different stages of the learning process. The main practical difference with other approaches lies in the fact that the ability to develop correct concurrent software relies on a systematic transformation of formal models of inter-process interaction (so called shared resources), rather than on the specific constructs of some programming language. Using a resource-centric rather than a language-centric approach has some benefits for both teachers and students. Besides the obvious advantage of being independent of the programming language, the models help in the early validation of concurrent software design, provide students and teachers with a lingua franca that greatly simplifies communication at the classroom and during supervision, and help in the automatic generation of tests for the practical assignments. This method has been in use, with slight variations, for some 15 years, surviving changes in the programming language and course length. In this article, we describe the components and structure of the current incarnation of the course?which uses Java as target language?and some tools used to support our method. We provide a detailed description of the different outcomes that the model-driven approach delivers (validation of the initial design, automatic generation of tests, and mechanical generation of code) from a teaching perspective. A critical discussion on the perceived advantages and risks of our approach follows, including some proposals on how these risks can be minimized. We include a statistical analysis to show that our method has a positive impact in the student ability to understand concurrency and to generate correct code.

Validation of the burn-up code EVOLCODE 2.0 with PWR experimental data and with a Sensitivity/Uncertainty analysis

A validation of the burn-up simulation system EVOLCODE 2.0 is presented here, involving the experimental measurement of U and Pu isotopes and some fission fragments production ratios after a burn-up of around 30 GWd/tU in a Pressurized Light Water Reactor (PWR). This work provides an in-depth analysis of the validation results, including the possible sources of the uncertainties. An uncertainty analysis based on the sensitivity methodology has been also performed, providing the uncertainties in the isotopic content propagated from the cross sections uncertainties. An improvement of the classical Sensitivity/ Uncertainty (S/U) model has been developed to take into account the implicit dependence of the neutron flux normalization, that is, the effect of the constant power of the reactor. The improved S/U methodology, neglected in this kind of studies, has proven to be an important contribution to the explanation of some simulation-experiment discrepancies for which, in general, the cross section uncertainties are, for the most relevant actinides, an important contributor to the simulation uncertainties, of the same order of magnitude and sometimes even larger than the experimental uncertainties and the experiment- simulation differences. Additionally, some hints for the improvement of the JEFF3.1.1 fission yield library and for the correction of some errata in the experimental data are presented.

Reconfigurable video code (RVC) : aplicación para automatizar la asignación de procesos RUC a los núcleos de un sistema multiprocesador

El esquema actual que existe en el ámbito de la normalización y el diseño de nuevos estándares de codificación de vídeo se está convirtiendo en una tarea difícil de satisfacer la evolución y dinamismo de la comunidad de codificación de vídeo. El problema estaba centrado principalmente en poder explotar todas las características y similitudes entre los diferentes códecs y estándares de codificación. Esto ha obligado a tener que rediseñar algunas partes comunes a varios estándares de codificación. Este problema originó la aparición de una nueva iniciativa de normalización dentro del comité ISO/IEC MPEG, llamado Reconfigurable Video Coding (RVC). Su principal idea era desarrollar un estándar de codificación de vídeo que actualizase e incrementase progresivamente una biblioteca de los componentes, aportando flexibilidad y la capacidad de tener un código reconfigurable mediante el uso de un nuevo lenguaje orientado a flujo de Actores/datos denominado CAL. Este lenguaje se usa para la especificación de la biblioteca estándar y para la creación de instancias del modelo del decodificador. Más tarde, se desarrolló un nuevo estándar de codificación de vídeo denominado High Efficiency Video Coding (HEVC), que actualmente se encuentra en continuo proceso de actualización y desarrollo, que mejorase la eficiencia y compresión de la codificación de vídeo. Obviamente se ha desarrollado una visión de HEVC empleando la metodología de RVC. En este PFC, se emplean diferentes implementaciones de estándares empleando RVC. Por ejemplo mediante los decodificadores Mpeg 4 Part 2 SP y Mpeg 4 Part 10 CBP y PHP así como del nuevo estándar de codificación HEVC, resaltando las características y utilidad de cada uno de ellos. En RVC los algoritmos se describen mediante una clase de actores que intercambian flujos de datos (tokens) para realizar diferentes acciones. El objetivo de este proyecto es desarrollar un programa que, partiendo de los decodificadores anteriormente mencionados, una serie de secuencia de vídeo en diferentes formatos de compresión y una distribución estándar de los actores (para cada uno de los decodificadores), sea capaz de generar diferentes distribuciones de los actores del decodificador sobre uno o varios procesadores del sistema sobre el que se ejecuta, para conseguir la mayor eficiencia en la codificación del vídeo. La finalidad del programa desarrollado en este proyecto es la de facilitar la realización de las distribuciones de los actores sobre los núcleos del sistema, y obtener las mejores configuraciones posibles de una manera automática y eficiente. ABSTRACT. The current scheme that exists in the field of standardization and the design of new video coding standards is becoming a difficult task to meet the evolving and dynamic community of video encoding. The problem was centered mainly in order to exploit all the features and similarities between different codecs and encoding standards. This has forced redesigning some parts common to several coding standards. This problem led to the emergence of a new initiative for standardization within the ISO / IEC MPEG committee, called Reconfigurable Video Coding (RVC). His main idea was to develop a video coding standard and gradually incrementase to update a library of components, providing flexibility and the ability to have a reconfigurable code using a new flow -oriented language Actors / data called CAL. This language is used for the specification of the standard library and to the instantiation model decoder. Later, a new video coding standard called High Efficiency Video Coding (HEVC), which currently is in continuous process of updating and development, which would improve the compression efficiency and video coding is developed. Obviously has developed a vision of using the methodology HEVC RVC. In this PFC, different implementations using RVC standard are used. For example, using decoders MPEG 4 Part 2 SP and MPEG 4 Part 10 CBP and PHP and the new coding standard HEVC, highlighting the features and usefulness of each. In RVC, the algorithms are described by a class of actors that exchange streams of data (tokens) to perform different actions. The objective of this project is to develop a program that, based on the aforementioned decoders, a series of video stream in different compression formats and a standard distribution of actors (for each of the decoders), is capable of generating different distributions decoder actors on one or more processors of the system on which it runs, to achieve greater efficiency in video coding. The purpose of the program developed in this project is to facilitate the realization of the distributions of the actors on the cores of the system, and get the best possible settings automatically and efficiently.

The elliptic model for communication fluxes

In this paper, a model (called the elliptic model) is proposed to estimate the number of social ties between two locations using population data in a similar manner to how transportation research deals with trips. To overcome the asymmetry of transportation models, the new model considers that the number of relationships between two locations is inversely proportional to the population in the ellipse whose foci are in these two locations. The elliptic model is evaluated by considering the anonymous communications patterns of 25 million users from three different countries, where a location has been assigned to each user based on their most used phone tower or billing zip code. With this information, spatial social networks are built at three levels of resolution: tower, city and region for each of the three countries. The elliptic model achieves a similar performance when predicting communication fluxes as transportation models do when predicting trips. This shows that human relationships are influenced at least as much by geography as is human mobility.

PRISMA: Model-driven development of aspect-oriented software architectures

This summary presents a methodology for supporting the development of AOSAs following the MDD paradigm. This new methodology is called PRISMA and allows the code generation from models which specify functional and non-functional requirements.

A framework to identify primitives that represent usability within model-driven development methods

Nowadays, there are sound methods and tools which implement the Model-Driven Development approach (MDD) satisfactorily. However, MDD approaches focus on representing and generating code that represents functionality, behaviour and persistence, putting the interaction, and more specifically the usability, in a second place. If we aim to include usability features in a system developed with a MDD tool, we need to extend manually the generated code

Vortex-induced vibrations on bridges : the interaction mechanism in complex sections and a new proposed semi-empirical model

El presente trabajo de investigación se ocupa del estudio de las vibraciones verticales inducidas por vórtices (VIV) en aquellos puentes que, por sus características geométricas y propiedades dinámicas, muestran cierta sensibilidad este tipo de fenómeno aeroelástico. El objeto principal es el análisis del mecanismo de interacción viento-estructura sobre secciones no fuseladas de geometría simple, con objeto de realizar una adecuada caracterización del problema y poder abordar posteriormente el análisis de otras secciones de geometría más compleja, representativas de los principales elementos estructurales de los puentes, como arcos, tableros, torres y pilas. Este aspecto es fundamental durante la fase de diseño del puente, donde deberán tenerse en cuenta también una serie de detalles que pueden influir significativamente su sensibilidad ante problemas aerodinámicos, como la morfología y dimensiones principales de la sección transversal del tablero, la disposición de barreras de seguridad y barreras cortaviento, o las riostras que unen diferentes elementos estructurales. La configuración de dos elementos en tándem o la construcción de un puente en las inmediaciones de otro existente son otros aspectos a considerar respecto a la sensibilidad frente a efectos aeroelásticos. El estudio se ha llevado a cabo principalmente mediante la implementación de simulaciones numéricas que reproducen la interacción entre la corriente de aire y secciones representativas de modelos estructurales, a partir de un código CFD basado en el método de las partículas de vórtices (VPM), siguiendo por tanto un esquema Lagrangiano. Los resultados han sido validados con datos experimentales existentes, valores procedentes de ensayos en túnel de viento y registros reales a partir de diferentes casos de estudio: Alconétar (2006), Niterói (1980), Trans- Tokyo Bay (1995) y Volgogrado (2010). Finalmente, se propone un modelo semi-empírico para la estimación del rango de velocidades críticas y amplitudes de oscilación basado en la utilización de las derivadas de flameo de Scanlan, y la densidad espectral de las fuerzas aerodinámicas en el dominio de la frecuencia. The present research work concerns the study of vertical vortex-induced vibrations (VIV) in bridges which show certain sensitivity to this type of aeroelastic phenomenon. It focuses on the analysis of the wind-structure interaction mechanism on bluff sections, with the objective of making a good characterisation of the problem and subsequently addressing the analysis of sections with a complex geometry, which are representative of the bridge structural elements, such as arches, decks, towers and piers. This issue is of relative importance during the bridge design phase, since minor details of the aforementioned elements can significantly influence its sensitivity to aerodynamic problems. The shape and main dimensions of the deck cross section, the addition of safety barriers and windshields, the presence of braces to enhance the structure mechanical properties, the utilisation of cross sections in tandem arrangement, or the erection of a new bridge in the vicinity of another existing one are some of the aspects to be considered regarding the sensitivity to the aeroelastic effects. The study has been carried out mainly through the implementation of numerical simulations that reproduces the interaction between the airflow and the representative cross section of a structural bridge model, by the use of a CFD code based on the vortex particle method (VPM), thus following a Lagrangian scheme. The results have been validated with existing experimental data, values from wind tunnel tests and full scale observations from the different case studies: Alconétar (2006), Niterói (1980), Trans-Tokyo Bay (1995) and Volgograd (2010). Finally, a new semi-empirical model is proposed for the estimation of the critical wind velocity ranges and oscillation amplitudes based on the use of the Scanlan’s flutter derivatives and the power spectral density of aerodynamic force time history in the frequency domain.

Query Rewriting Optimisation Techniques for Ontology-Based Data Access

Ontology-Based Data Access (OBDA) permite el acceso a diferentes tipos de fuentes de datos (tradicionalmente bases de datos) usando un modelo más abstracto proporcionado por una ontología. La reescritura de consultas (query rewriting) usa una ontología para reescribir una consulta en una consulta reescrita que puede ser evaluada en la fuente de datos. Las consultas reescritas recuperan las respuestas que están implicadas por la combinación de los datos explicitamente almacenados en la fuente de datos, la consulta original y la ontología. Al trabajar sólo sobre las queries, la reescritura de consultas permite OBDA sobre cualquier fuente de datos que puede ser consultada, independientemente de las posibilidades para modificarla. Sin embargo, producir y evaluar las consultas reescritas son procesos costosos que suelen volverse más complejos conforme la expresividad y tamaño de la ontología y las consultas aumentan. En esta tesis exploramos distintas optimizaciones que peuden ser realizadas tanto en el proceso de reescritura como en las consultas reescritas para mejorar la aplicabilidad de OBDA en contextos realistas. Nuestra contribución técnica principal es un sistema de reescritura de consultas que implementa las optimizaciones presentadas en esta tesis. Estas optimizaciones son las contribuciones principales de la tesis y se pueden agrupar en tres grupos diferentes: -optimizaciones que se pueden aplicar al considerar los predicados en la ontología que no están realmente mapeados con las fuentes de datos. -optimizaciones en ingeniería que se pueden aplicar al manejar el proceso de reescritura de consultas en una forma que permite reducir la carga computacional del proceso de generación de consultas reescritas. -optimizaciones que se pueden aplicar al considerar metainformación adicional acerca de las características de la ABox. En esta tesis proporcionamos demostraciones formales acerca de la corrección y completitud de las optimizaciones propuestas, y una evaluación empírica acerca del impacto de estas optimizaciones. Como contribución adicional, parte de este enfoque empírico, proponemos un banco de pruebas (benchmark) para la evaluación de los sistemas de reescritura de consultas. Adicionalmente, proporcionamos algunas directrices para la creación y expansión de esta clase de bancos de pruebas. ABSTRACT Ontology-Based Data Access (OBDA) allows accessing different kinds of data sources (traditionally databases) using a more abstract model provided by an ontology. Query rewriting uses such ontology to rewrite a query into a rewritten query that can be evaluated on the data source. The rewritten queries retrieve the answers that are entailed by the combination of the data explicitly stored in the data source, the original query and the ontology. However, producing and evaluating the rewritten queries are both costly processes that become generally more complex as the expressiveness and size of the ontology and queries increase. In this thesis we explore several optimisations that can be performed both in the rewriting process and in the rewritten queries to improve the applicability of OBDA in real contexts. Our main technical contribution is a query rewriting system that implements the optimisations presented in this thesis. These optimisations are the core contributions of the thesis and can be grouped into three different groups: -optimisations that can be applied when considering the predicates in the ontology that are actually mapped to the data sources. -engineering optimisations that can be applied by handling the process of query rewriting in a way that permits to reduce the computational load of the query generation process. -optimisations that can be applied when considering additional metainformation about the characteristics of the ABox. In this thesis we provide formal proofs for the correctness of the proposed optimisations, and an empirical evaluation about the impact of the optimisations. As an additional contribution, part of this empirical approach, we propose a benchmark for the evaluation of query rewriting systems. We also provide some guidelines for the creation and expansion of this kind of benchmarks.

A proposal for a model-based approach for adapting software configuration to runtime environments

Las metodologías de desarrollo ágiles han sufrido un gran auge en entornos industriales durante los últimos años debido a la rapidez y fiabilidad de los procesos de desarrollo que proponen. La filosofía DevOps y específicamente las metodologías derivadas de ella como Continuous Delivery o Continuous Deployment promueven la gestión completamente automatizada del ciclo de vida de las aplicaciones, desde el código fuente a las aplicaciones ejecutándose en entornos de producción. La automatización se ve como un medio para producir procesos repetibles, fiables y rápidos. Sin embargo, no todas las partes de las metodologías Continuous están completamente automatizadas. En particular, la gestión de la configuración de los parámetros de ejecución es un problema que ha sido acrecentado por la elasticidad y escalabilidad que proporcionan las tecnologías de computación en la nube. La mayoría de las herramientas de despliegue actuales pueden automatizar el despliegue de la configuración de parámetros de ejecución, pero no ofrecen soporte a la hora de fijar esos parámetros o de validar los ficheros que despliegan, principalmente debido al gran abanico de opciones de configuración y el hecho de que el valor de muchos de esos parámetros es fijado en base a preferencias expresadas por el usuario. Esto hecho hace que pueda parecer que cualquier solución al problema debe estar ajustada a una aplicación específica en lugar de ofrecer una solución general. Con el objetivo de solucionar este problema, propongo un modelo de configuración que puede ser inferido a partir de instancias de configuración existentes y que puede reflejar las preferencias de los usuarios para ser usado para facilitar los procesos de configuración. El modelo de configuración puede ser usado como la base de un proceso de configuración interactivo capaz de guiar a un operador humano a través de la configuración de una aplicación para su despliegue en un entorno determinado o para detectar cambios de configuración automáticamente y producir una configuración válida que se ajuste a esos cambios. Además, el modelo de configuración debería ser gestionado como si se tratase de cualquier otro artefacto software y debería ser incorporado a las prácticas de gestión habituales. Por eso también propongo un modelo de gestión de servicios que incluya información relativa a la configuración de parámetros de ejecución y que además es capaz de describir y gestionar propuestas arquitectónicas actuales tales como los arquitecturas de microservicios. ABSTRACT Agile development methodologies have risen in popularity within the industry in recent years due to the speed and reliability of the processes they propose. The DevOps philosophy and specifically the methodologies derived from it such as Continuous Delivery and Continuous Deployment push for a totally automated management of the application lifecycle, from the source code to the software running in production environment. Automation in this regard is used as a means to produce repeatable, reliable and fast processes. However, not all parts of the Continuous methodologies are completely automatized. In particular, management of runtime parameter configuration is a problem that has increased its impact in deployment process due to the scalability and elasticity provided by cloud technologies. Most deployment tools nowadays can automate the deployment of runtime parameter configuration, but they offer no support for parameter setting o configuration validation, as the range of different configuration options and the fact that the value of many of those parameters is based on user preference seems to imply that any solution to the problem will have to be tailored to a specific application. With the aim to solve this problem I propose a configuration model that can be inferred from existing configurations and reflect user preferences in order to ease the configuration process. The configuration model can be used as the base of an interactive configuration process capable of guiding a human operator through the configuration of an application for its deployment in a specific environment or to automatically detect configuration changes and produce valid runtime parameter configurations that take into account those changes. Additionally, the configuration model should be managed as any other software artefact and should be incorporated into current management practices. I also propose a service management model that includes the configuration information and that is able to describe and manage current architectural practices such as the microservices architecture.

A panel method free-wake code for aeroelastic rotor predictions

A panel method free-wake model to analyse the rotor flapping is presented. The aerodynamic model consists of a panel method, which takes into account the three-dimensional rotor geometry, and a free-wake model, to determine the wake shape. The main features of the model are the wake division into a near-wake sheet and a far wake represented by a single tip vortex, and the modification of the panel method formulation to take into account this particular wake description. The blades are considered rigid with a flap degree of freedom. The problem solution is approached using a relaxation method, which enforces periodic boundary conditions. Finally, several code validations against helicopter and wind turbine experimental data are performed, showing good agreement

Service capacity reserve under uncertainty by hospital's ER's analogies: a practical model for car services

El objetivo de esta investigación consiste en definir un modelo de reserva de capacidad, por analogías con emergencias hospitalarias, que pueda ser implementado en el sector de servicios. Este está específicamente enfocado a su aplicación en talleres de servicio de automóviles. Nuestra investigación incorpora la incertidumbre de la demanda en un modelo singular diseñado en etapas que agrupa técnicas ARIMA, teoría de colas y simulación Monte Carlo para definir los conceptos de capacidad y ocupación de servicio, que serán utilizados para minimizar el coste implícito de la reserva capacidad necesaria para atender a clientes que carecen de cita previa. Habitualmente, las compañías automovilísticas estiman la capacidad de sus instalaciones de servicio empíricamente, pero los clientes pueden llegar bajo condiciones de incertidumbre que no se tienen en cuenta en dichas estimaciones, por lo que existe una diferencia entre lo que el cliente realmente demanda y la capacidad que ofrece el servicio. Nuestro enfoque define una metodología válida para el sector automovilístico que cubre la ausencia genérica de investigaciones recientes y la habitual falta de aplicación de técnicas estadísticas en el sector. La equivalencia con la gestión de urgencias hospitalarias se ha validado a lo largo de la investigación en la se definen nuevos indicadores de proceso (KPIs) Tal y como hacen los hospitales, aplicamos modelos estocásticos para dimensionar las instalaciones de servicio de acuerdo con la distribución demográfica del área de influencia. El modelo final propuesto integra la predicción del coste implícito en la reserva de capacidad para atender la demanda no prevista. Asimismo, se ha desarrollado un código en Matlab que puede integrarse como un módulo adicional a los sistemas de información (DMS) que se usan actualmente en el sector, con el fin de emplear los nuevos indicadores de proceso definidos en el modelo. Los resultados principales del modelo son nuevos indicadores de servicio, tales como la capacidad, ocupación y coste de reserva de capacidad, que nunca antes han sido objeto de estudio en la industria automovilística, y que están orientados a gestionar la operativa del servicio. ABSTRACT Our aim is to define a Capacity Reserve model to be implemented in the service sector by hospital's emergency room (ER) analogies, with a practical approach to passenger car services. A stochastic model has been implemented using R and a Monte Carlo simulation code written in Matlab and has proved a very useful tool for optimal decision making under uncertainty. The research integrates demand uncertainty in a unique model which is built in stages by implementing ARIMA forecasting, Queuing Theory and a Monte Carlo simulation to define the concepts of service capacity and occupancy, minimizing the implicit cost of the capacity that must be reserved to service unexpected customers. Usually, passenger car companies estimate their service facilities capacity using empirical methods, but customers arrive under uncertain conditions not included in the estimations. Thus, there is a gap between customer’s real demand and the dealer’s capacity. This research sets a valid methodology for the passenger car industry to cover the generic absence of recent researches and the generic lack of statistical techniques implementation. The hospital’s emergency room (ER) equalization has been confirmed to be valid for the passenger car industry and new process indicators have been defined to support the study. As hospitals do, we aim to apply stochastic models to dimension installations according to the demographic distribution of the area to be serviced. The proposed model integrates the prediction of the cost implicit in the reserve capacity to serve unexpected demand. The Matlab code could be implemented as part of the existing information technology systems (ITs) to support the existing service management tools, creating a set of new process indicators. Main model outputs are new indicators, such us Capacity, Occupancy and Cost of Capacity Reserve, never studied in the passenger car service industry before, and intended to manage the service operation.

Exploring the origins of topological frustration: Design of a minimally frustrated model of fragment B of protein A

Topological frustration in an energetically unfrustrated off-lattice model of the helical protein fragment B of protein A from Staphylococcus aureus was investigated. This Gō-type model exhibited thermodynamic and kinetic signatures of a well-designed two-state folder with concurrent collapse and folding transitions and single exponential kinetics at the transition temperature. Topological frustration is determined in the absence of energetic frustration by the distribution of Fersht φ values. Topologically unfrustrated systems present a unimodal distribution sharply peaked at intermediate φ, whereas highly frustrated systems display a bimodal distribution peaked at low and high φ values. The distribution of φ values in protein A was determined both thermodynamically and kinetically. Both methods yielded a unimodal distribution centered at φ = 0.3 with tails extending to low and high φ values, indicating the presence of a small amount of topological frustration. The contacts with high φ values were located in the turn regions between helices I and II and II and III, intimating that these hairpins are in large part required in the transition state. Our results are in good agreement with all-atom simulations of protein A, as well as lattice simulations of a three- letter code 27-mer (which can be compared with a 60-residue helical protein). The relatively broad unimodal distribution of φ values obtained from the all-atom simulations and that from the minimalist model for the same native fold suggest that the structure of the transition state ensemble is determined mostly by the protein topology and not energetic frustration.

Deciphering a neural code for vision

Deciphering the information that eyes, ears, and other sensory organs transmit to the brain is important for understanding the neural basis of behavior. Recordings from single sensory nerve cells have yielded useful insights, but single neurons generally do not mediate behavior; networks of neurons do. Monitoring the activity of all cells in a neural network of a behaving animal, however, is not yet possible. Taking an alternative approach, we used a realistic cell-based model to compute the ensemble of neural activity generated by one sensory organ, the lateral eye of the horseshoe crab, Limulus polyphemus. We studied how the neural network of this eye encodes natural scenes by presenting to the model movies recorded with a video camera mounted above the eye of an animal that was exploring its underwater habitat. Model predictions were confirmed by simultaneously recording responses from single optic nerve fibers of the same animal. We report here that the eye transmits to the brain robust “neural images” of objects having the size, contrast, and motion of potential mates. The neural code for such objects is not found in ambiguous messages of individual optic nerve fibers but rather in patterns of coherent activity that extend over small ensembles of nerve fibers and are bound together by stimulus motion. Integrative properties of neurons in the first synaptic layer of the brain appear well suited to detecting the patterns of coherent activity. Neural coding by this relatively simple eye helps explain how horseshoe crabs find mates and may lead to a better understanding of how more complex sensory organs process information.