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

doi:10.2174/157340908785747438

Metadatos

Mostrar el registro completo del ítem

Licencia de uso del documento

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

CONILLEAU, Sébastien

PARENT, Benjamin

Idioma

Article de revue

Este ítem está publicado en

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

Bentham Science Publishers

Resumen en inglés

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.< Leer menos

Palabras clave en inglés

Large-scale parallel computing

molecular simulations

protein folding

conformational sampling

docking

computer- aided drug design

Metadatos

Licencia de uso del documento

Docking and Biomolecular Simulations on Computer Grids

Idioma

Este ítem está publicado en

Resumen en inglés

Palabras clave en inglés

DOI

Orígen

Centros de investigación