Docking and Biomolecular Simulations on Computer Grids

Abstract : 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.
Type de document :
Article dans une revue
Current Computer Aided-Drug Design, Bentham Science Publishers, 2008, 4 (3), pp.235-249. 〈http://www.ingentaconnect.com/content/ben/cad/2008/00000004/00000003/art00009〉. 〈10.2174/157340908785747438〉
Liste complète des métadonnées

https://hal.inria.fr/hal-00688741
Contributeur : Ist Rennes <>
Soumis le : mercredi 18 avril 2012 - 13:45:21
Dernière modification le : mardi 3 juillet 2018 - 11:33:31

Identifiants

Citation

Alexandru-Adrian Tantar, S. Conilleau, Benjamin Parent, Nouredine Melab, L. Brillet, et al.. Docking and Biomolecular Simulations on Computer Grids. Current Computer Aided-Drug Design, Bentham Science Publishers, 2008, 4 (3), pp.235-249. 〈http://www.ingentaconnect.com/content/ben/cad/2008/00000004/00000003/art00009〉. 〈10.2174/157340908785747438〉. 〈hal-00688741〉

Partager

Métriques

Consultations de la notice

796