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recherche:surplace:fscf [2013/03/15 13:14] sbarends [Projet] |
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| - | * [[recherche:surplace|Projets - Équipes sur place]] | ||
| - | ====== ANR FSCF ====== | ||
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| - | {{:science:projets:proteins.png?nolink&250 |}}Partenaires : | ||
| - | * Ralf Everaers, Centre Blaise Pascal, ENS de Lyon, France | ||
| - | * Ralf Blossey, IRI - Institut de Recherche Interdisciplinaire de Lille, France | ||
| - | * Anthony Maggs, Laboratoire de Physico-Chime Théorique, ESPCI, Paris, France | ||
| - | * Henri Orland, Institut de Physique Théorique, CEA-Saclay, France | ||
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| - | * Cerasela Calugaru, Centre Blaise Pascal, ENS de Lyon, France | ||
| - | * Sam Meyer (Postdoc 2012-2013), Centre Blaise Pascal, ENS de Lyon, France | ||
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| - | ===== Projet ===== | ||
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| - | "The aim of the project is to theoretically model the effects of fluctuations in Structured Coulomb | ||
| - | fluids (SCF’s) and to develop the computational means to apply implicit solvent models to | ||
| - | biological systems. | ||
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| - | SCF’s are composed of solvated ions, charged molecules like DNA, proteins or protein | ||
| - | complexes, or larger biomolecular structures such as membranes. Since often such biological | ||
| - | systems are highly charged, both fluctuations of the electrostatic potential or electric field | ||
| - | and the nature of the polarizable surrounding medium, water, need to be taken into account | ||
| - | in order to describe these systems in a proper way. | ||
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| - | In the first part of the project we will extend an established generalization of the mean-field | ||
| - | Poisson-Boltzmann theory of SCF’s based on the electrostatic potential to include | ||
| - | fluctuations. The second part of the project will see the development a Poisson-Boltzmann | ||
| - | theory for an SCF in terms of a local constrained functional of the electric field, which due to its | ||
| - | convexity property has an essential computational advantage and will allow applications of | ||
| - | our approach to still larger systems." | ||
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| - | ===== Contribution du Centre Blaise Pascal à ce projet ===== | ||
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| - | * Installation, support à l'utilisation (au PSMN, à ECL), | ||
| - | * validation mathématique et numérique du code de calcul, | ||
| - | * modélisation et programmation dans le contexte du projet, | ||
| - | * présentation dans des journées de travail, rédaction de support de travail scientifique, participation à la rédaction des articles, etc. | ||