Étude des interactions supramoléculaires par modélisation moléculaire

L’avancée des infrastructures informatiques a permis l’émergence de la modélisation moléculaire. À cet effet, une multitude de modèles mathématiques sont aujourd’hui disponibles pour simuler différents systèmes chimiques. À l’aide de la modélisation moléculaire, différents types d’interactions chimiques ont été observés. À partir des systèmes les plus simples permettant l’utilisation de modèles quantiques rigoureux, une série d’approximations a été considérée pour rendre envisageable la simulation de systèmes moléculaires de plus en plus complexes. En premier lieu, la théorie de la fonctionnelle de densité dépendante du temps a été utilisée pour simuler les énergies d’excitation de molécules photoactives. De manière similaire, la DFT indépendante du temps a permis la simulation du pont hydrogène intramoléculaire de structures analogues au 1,3,5-triazapentadiène et la rationalisation de la stabilité des états de transition. Par la suite, la dynamique moléculaire et la mécanique moléculaire ont permis de simuler les interactions d’un trimère d’acide cholique et d’un pyrène dans différents solvants. Cette même méthodologie a été utilisée pour simuler les interactions d’un rotaxane-parapluie à l’interface d’un système biphasique. Finalement, l’arrimage moléculaire et les fonctions de score ont été utilisés pour simuler les interactions intermoléculaires entre une protéine et des milliers de candidats moléculaires. Les résultats ont permis de mettre en place une stratégie de développement d’un nouvel inhibiteur enzymatique.

Vol, fraude et autres infractions semblables et Internet

Dans l’espace réel, l’identité d’une personne est clairement circonscrite à l’état civil et pleinement protégée par le droit interne des pays. Alors que dans le cyberespace, les contours de la notion sont plutôt flous, voire incertains. Le développement du commerce électronique et la croissance des transactions en ligne ont donné naissance au « crime » de l’usurpation d’identité. Et si l’usurpation d’identité a pu émerger, c’est grâce à la spécificité du médium, qui s’est avéré un terrain fertile aux abus des usurpateurs d’identité. Ce présent article étudie et analyse la fraude, le vol et l’escroquerie en tant qu’infractions économiques commises dans le cyberespace par le biais du système informatique. Il constate la désuétude et l’inefficacité des infractions prévues dans le droit pénal canadien relativement à l’incrimination du crime de l’usurpation d’identité et propose une solution basée sur des approches réglementaires, législatives et techniques.

wxGRASS: una interfaz gráfica de usuario para la integración de diversos programas libres para SIG

This paper presents a Graphical User Interface, developed with python and the graphic library wxpython, to GRASS GIS. This GUI allows to access several modules with a graphic interface written in Spanish. Its main purpouse is to be a teaching tool, that is the reason way it only allows to access several basic put crucial moludes. It also allows user to organize the elements presented to stress the aspects to be resalted in a particular working sesion with the program

Novetats Millennium 2009

Conferència emmarcada dins el 2on Workshop Biblioteca UdG: La Universitat de Girona davant els reptes del nou Espai Europeu d'Educació Superior, on s'exposen les últimes novetats del programa Millennium referent a les estadístiques, Url checker, materials booking, scheduler

Canvi de sistema del catàleg de la Biblioteca de la UdG: introducció a Millennium

Es parla del que va suposar canviar de sistema de gestió de biblioteques, de VTLS a Millennium. Es fa un resum de les actuacions precanvi, del calendari d'implementació i formació, les dates clau. I, per últim, es donen alguns exemples de catàlegs: University of California i la Universidad Complutense

INFO2009 Text Tutorial - Accessibility

Maximizing Accessibility in Software - by Denis's Angels

INFO2009 Poster: Accessibility - Text Tutorial

Poster describing the text tutorial on accessibility, created by Denis's Angels for INFO2009.

Plan de negocio Gree-Waste

El crecimiento apresurado de la industria tecnológica en los últimos años a nivel mundial, ha generado un nuevo problema socio-ambiental: el manejo y control de los volúmenes de aparatos y componentes electrónicos obsoletos que crecen exponencialmente, específicamente los aparatos que provienen de sistemas de informática, volviéndose en una situación descontrolada y desatendida. Esta problemática empeora cada día por el desconocimiento, la imprudencia, las malas políticas adoptadas por el gobierno y el constante deseo de los consumidores por estar en contacto con los últimos modelos del mercado, reflejándose en un incremento acelerado en las ventas de aparatos electrónicos. Sin embargo, muchos se preguntaran él porque proponemos una idea de negocio caracterizada por lo social y lo ambiental, pues dicha idea viene de la experiencia que se ha tenido durante 7 años en el mercado de tecnología en computación y periféricos, que ha logrado una relación directa con empresas y personas; observando así, las verdaderas preocupaciones de los clientes y a su vez un aumento acelerado en los desechos tecnológicos. De esta manera y siguiendo con el espíritu emprendedor que nos ha caracterizado desde pequeños, hemos llegado a pensar en una idea de negocio interesante y viable, que nos permita incursionar ante competidores importantes y sobresaliendo con una idea innovadora que no se maneja de lleno en dicho sector. Para lograrlo, aprovecharemos los conocimientos y la experiencia que hemos acumulado a través de los años con el contacto directo con los clientes, quienes consideramos son el motor del negocio y llevándonos a concluir con el transcurrir del tiempo, que en Colombia no existe una cultura para desechar los elementos tecnológicos de una manera ecológica y saludable con el medio ambiente. Gracias a la oportunidad latente que muestra el mercado en el sector de reciclaje de desechos tecnológicos, nuestro equipo de trabajo se muestra inquieto ante la oportunidad de negocio encontrada, debido a que en Colombia existen pocas organizaciones que se especialicen en el proceso de reciclaje y reutilización adecuada de dichos desechos. Por esta razón, se confirma la oportunidad para generar un completo plan de negocio que gire en torno al manejo de e-waste y cuidado del medio ambiente, mediante la implementación de productos y servicios especializados para la recolección de dichos desechos electrónicos tanto para los consumidores como para las empresas.

An automatic correction tool for relational database schemas

A Web-based tool developed to automatically correct relational database schemas is presented. This tool has been integrated into a more general e-learning platform and is used to reinforce teaching and learning on database courses. This platform assigns to each student a set of database problems selected from a common repository. The student has to design a relational database schema and enter it into the system through a user friendly interface specifically designed for it. The correction tool corrects the design and shows detected errors. The student has the chance to correct them and send a new solution. These steps can be repeated as many times as required until a correct solution is obtained. Currently, this system is being used in different introductory database courses at the University of Girona with very promising results

ACME - Mòdul d'usuaris convidats

El projecte ACME va néixer, l’any 1998, amb la finalitat de millorar la docència de les matemàtiques en els estudis d’Enginyeria Industrial i Enginyeries Tècniques de l’Escola Politècnica de la Universitat de Girona, amb la intenció de buscar la manera de que els alumnes s’impliquessin i participessin més activament en aquesta matèria fent ús de la xarxa com a via de comunicació. El projecte ACME, Avaluació Continuada i Millora de l’Ensenyament, és una eina d’e-learning que té com a objectiu fer una avaluació continuada dels alumnes a través d’uns dossiers personalitzats de problemes que el professor proposa. El sistema permet fer el seguiment, per part del professor, del progrés del conjunt de la classe, o d’un alumne individual, en una assignatura concreta. Això fa que l’ACME tingui un gran valor pedagògic. Els objectius d’aquest projecte final de carrera són els següents: • Desenvolupar un sistema de gestió d’usuaris convidats que ens permeti acceptar o denegar l’accés a usuaris que prèviament han fet una petició per poder utilitzar l’ACME. • Crear un sistema que faciliti la tasca d’assignar als usuaris els temes i els problemes més adients pel seu perfil. • Desenvolupar tot un seguit de millores i ampliacions amb la intenció d’integrar el nou mòdul dins les interfícies existents: Ampliar la interfície d’administració en l’apartat d’usuari amb la opció per gestionar els usuaris convidats. Ampliar la interfície d’administració en l’apartat del quadern de problemes amb les opcions adients per tal de gestionar les assignatures dels convidats.

Low cost eye tracking for human-machine interfacing

One of the main challenges for developers of new human-computer interfaces is to provide a more natural way of interacting with computer systems, avoiding excessive use of hand and finger movements. In this way, also a valuable alternative communication pathway is provided to people suffering from motor disabilities. This paper describes the construction of a low cost eye tracker using a fixed head setup. Therefore a webcam, laptop and an infrared lighting source were used together with a simple frame to fix the head of the user. Furthermore, detailed information on the various image processing techniques used for filtering the centre of the pupil and different methods to calculate the point of gaze are discussed. An overall accuracy of 1.5 degrees was obtained while keeping the hardware cost of the device below 100 euros.

Running climate models on grids using G-Rex

Compute grids are used widely in many areas of environmental science, but there has been limited uptake of grid computing by the climate modelling community, partly because the characteristics of many climate models make them difficult to use with popular grid middleware systems. In particular, climate models usually produce large volumes of output data, and running them also involves complicated workflows implemented as shell scripts. A new grid middleware system that is well suited to climate modelling applications is presented in this paper. Grid Remote Execution (G-Rex) allows climate models to be deployed as Web services on remote computer systems and then launched and controlled as if they were running on the user's own computer. Output from the model is transferred back to the user while the run is in progress to prevent it from accumulating on the remote system and to allow the user to monitor the model. G-Rex has a REST architectural style, featuring a Java client program that can easily be incorporated into existing scientific workflow scripts. Some technical details of G-Rex are presented, with examples of its use by climate modellers.

Grid Remote Execution (G-Rex) of Climate Models

G-Rex is light-weight Java middleware that allows scientific applications deployed on remote computer systems to be launched and controlled as if they are running on the user's own computer. G-Rex is particularly suited to ocean and climate modelling applications because output from the model is transferred back to the user while the run is in progress, which prevents the accumulation of large amounts of data on the remote cluster. The G-Rex server is a RESTful Web application that runs inside a servlet container on the remote system, and the client component is a Java command line program that can easily be incorporated into existing scientific work-flow scripts. The NEMO and POLCOMS ocean models have been deployed as G-Rex services in the NERC Cluster Grid, and G-Rex is the core grid middleware in the GCEP and GCOMS e-science projects.

Running Climate Models On The NERC Cluster Grid Using G-Rex

Compute grids are used widely in many areas of environmental science, but there has been limited uptake of grid computing by the climate modelling community, partly because the characteristics of many climate models make them difficult to use with popular grid middleware systems. In particular, climate models usually produce large volumes of output data, and running them usually involves complicated workflows implemented as shell scripts. For example, NEMO (Smith et al. 2008) is a state-of-the-art ocean model that is used currently for operational ocean forecasting in France, and will soon be used in the UK for both ocean forecasting and climate modelling. On a typical modern cluster, a particular one year global ocean simulation at 1-degree resolution takes about three hours when running on 40 processors, and produces roughly 20 GB of output as 50000 separate files. 50-year simulations are common, during which the model is resubmitted as a new job after each year. Running NEMO relies on a set of complicated shell scripts and command utilities for data pre-processing and post-processing prior to job resubmission. Grid Remote Execution (G-Rex) is a pure Java grid middleware system that allows scientific applications to be deployed as Web services on remote computer systems, and then launched and controlled as if they are running on the user's own computer. Although G-Rex is general purpose middleware it has two key features that make it particularly suitable for remote execution of climate models: (1) Output from the model is transferred back to the user while the run is in progress to prevent it from accumulating on the remote system and to allow the user to monitor the model; (2) The client component is a command-line program that can easily be incorporated into existing model work-flow scripts. G-Rex has a REST (Fielding, 2000) architectural style, which allows client programs to be very simple and lightweight and allows users to interact with model runs using only a basic HTTP client (such as a Web browser or the curl utility) if they wish. This design also allows for new client interfaces to be developed in other programming languages with relatively little effort. The G-Rex server is a standard Web application that runs inside a servlet container such as Apache Tomcat and is therefore easy to install and maintain by system administrators. G-Rex is employed as the middleware for the NERC1 Cluster Grid, a small grid of HPC2 clusters belonging to collaborating NERC research institutes. Currently the NEMO (Smith et al. 2008) and POLCOMS (Holt et al, 2008) ocean models are installed, and there are plans to install the Hadley Centre’s HadCM3 model for use in the decadal climate prediction project GCEP (Haines et al., 2008). The science projects involving NEMO on the Grid have a particular focus on data assimilation (Smith et al. 2008), a technique that involves constraining model simulations with observations. The POLCOMS model will play an important part in the GCOMS project (Holt et al, 2008), which aims to simulate the world’s coastal oceans. A typical use of G-Rex by a scientist to run a climate model on the NERC Cluster Grid proceeds as follows :(1) The scientist prepares input files on his or her local machine. (2) Using information provided by the Grid’s Ganglia3 monitoring system, the scientist selects an appropriate compute resource. (3) The scientist runs the relevant workflow script on his or her local machine. This is unmodified except that calls to run the model (e.g. with “mpirun”) are simply replaced with calls to "GRexRun" (4) The G-Rex middleware automatically handles the uploading of input files to the remote resource, and the downloading of output files back to the user, including their deletion from the remote system, during the run. (5) The scientist monitors the output files, using familiar analysis and visualization tools on his or her own local machine. G-Rex is well suited to climate modelling because it addresses many of the middleware usability issues that have led to limited uptake of grid computing by climate scientists. It is a lightweight, low-impact and easy-to-install solution that is currently designed for use in relatively small grids such as the NERC Cluster Grid. A current topic of research is the use of G-Rex as an easy-to-use front-end to larger-scale Grid resources such as the UK National Grid service.

Analysis of the dominant enterprise information assurance mechanisms

The purpose of this study is to analyse current data continuity mechanisms employed by the target group of businesses and to identify any inadequacies in the mechanisms as a whole. The questionnaire responses indicate that 47% of respondents do perceive backup methodologies as important, with a total of 70% of respondents having some backup methodology already in place. Businesses in Moulton Park perceive the loss of data to have a significant effect upon their business’ ability to function. Only 14% of respondents indicated that loss of data on computer systems would not affect their business at all, with 54% of respondents indicating that there would be either a “major effect” (or greater) on their ability to operate. Respondents that have experienced data loss were more likely to have backup methodologies in place (53%) than respondents that had not experienced data loss (18%). Although the number of respondents clearly affected the quality and conclusiveness of the results returned, the level of backup methodologies in place appears to be proportional to the company size. Further investigation is recommended into the subject in order to validate the information gleaned from the small number of respondents.