Title :

Docking and Biomolecular Simulations on Computer Grids

Author(s) :

Tantar, Alexandru-Adrian [Auteur]
Advanced Learning Evolutionary Algorithms [ALEA]
Conilleau, Sébastien [Auteur]
Parent, Benjamin [Auteur]
Melab, Nouredine [Auteur]
Parallel Cooperative Multi-criteria Optimization [DOLPHIN]
Brillet, Lorraine [Auteur]
Roy, Sylvaine [Auteur]
Talbi, El-Ghazali [Auteur]
Laboratoire d'Informatique Fondamentale de Lille [LIFL]
Parallel Cooperative Multi-criteria Optimization [DOLPHIN]
Horvath, Dragos [Auteur]
Unité de Glycobiologie Structurale et Fonctionnelle UMR 8576 [UGSF]

Journal title :

Current Computer Aided-Drug Design

Pages :

235-249

Publisher :

Bentham Science Publishers

Publication date :

2008

ISSN :

1573-4099

English keyword(s) :

Large-scale parallel computing
molecular simulations
protein folding
conformational sampling
docking
computer- aided drug design

HAL domain(s) :

Informatique [cs]/Autre [cs.OH]

English abstract : [en]

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 ...
Show more >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.Show less >

Language :

Anglais

Peer reviewed article :

Oui

Audience :

Internationale

Popular science :

Non

Collections :

• Centre de Recherche en Informatique, Signal et Automatique de Lille (CRIStAL) - UMR 9189

Source :

Harvested from HAL