TANTAR, Alexandru-Adrian; CONILLEAU, Sébastien; PARENT, Benjamin; MELAB, Nouredine; BRILLET, Lorraine; ROY, Sylvaine; TALBI, El-Ghazali; HORVATH, Dragos

doi:10.2174/157340908785747438

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TANTAR, Alexandru-Adrian
Advanced Learning Evolutionary Algorithms [ALEA]

CONILLEAU, Sébastien

PARENT, Benjamin

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Current Computer Aided-Drug Design. 2008, vol. 4, n° 3, p. 235-249

Bentham Science Publishers

Résumé en anglais

This article outlines the recent developments in the field of large-scale parallel computing applied to molecular simulations, also including some original, preliminary contributions of the authors. It is not meant to be an exhaustive review paper, but rather an introductive material aimed at narrowing the "cultural gap" between the developers and users of molecular simulations (chemists, medicinal chemists and biologists - typical workstation users) and the informatics experts in massively parallel computing. The article starts with a brief overview of the existing molecular simulation techniques, in emphasizing the weaknesses of present approaches and the need for more computer-intensive methods. Docking procedures are the most discussed, given the high importance of this application in computer-aided drug design. An introduction to computer grids is logically pursued with the presentation of some of the most promising large-scale parallel molecular simulations already performed. Eventually, the author's own research program, Docking@Grid, is briefly discussed.< Réduire

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Large-scale parallel computing

molecular simulations

protein folding

conformational sampling

docking

computer- aided drug design

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Docking and Biomolecular Simulations on Computer Grids

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