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Docking and Biomolecular Simulations on Computer Grids

hal.structure.identifierAdvanced Learning Evolutionary Algorithms [ALEA]
dc.contributor.authorTANTAR, Alexandru-Adrian
dc.contributor.authorCONILLEAU, Sébastien
dc.contributor.authorPARENT, Benjamin
hal.structure.identifierParallel Cooperative Multi-criteria Optimization [DOLPHIN]
dc.contributor.authorMELAB, Nouredine
dc.contributor.authorBRILLET, Lorraine
dc.contributor.authorROY, Sylvaine
hal.structure.identifierParallel Cooperative Multi-criteria Optimization [DOLPHIN]
hal.structure.identifierLaboratoire d'Informatique Fondamentale de Lille [LIFL]
dc.contributor.authorTALBI, El-Ghazali
hal.structure.identifierUnité de Glycobiologie Structurale et Fonctionnelle - UMR 8576 [UGSF]
dc.contributor.authorHORVATH, Dragos
dc.date.issued2008
dc.identifier.issn1573-4099
dc.description.abstractEnThis 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.
dc.language.isoen
dc.publisherBentham Science Publishers
dc.subject.enLarge-scale parallel computing
dc.subject.enmolecular simulations
dc.subject.enprotein folding
dc.subject.enconformational sampling
dc.subject.endocking
dc.subject.encomputer- aided drug design
dc.title.enDocking and Biomolecular Simulations on Computer Grids
dc.typeArticle de revue
dc.identifier.doi10.2174/157340908785747438
dc.subject.halInformatique [cs]/Autre [cs.OH]
bordeaux.journalCurrent Computer Aided-Drug Design
bordeaux.page235-249
bordeaux.volume4
bordeaux.issue3
bordeaux.peerReviewedoui
hal.identifierhal-00688741
hal.version1
hal.popularnon
hal.audienceInternationale
hal.origin.linkhttps://hal.archives-ouvertes.fr//hal-00688741v1
bordeaux.COinSctx_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.jtitle=Current%20Computer%20Aided-Drug%20Design&rft.date=2008&rft.volume=4&rft.issue=3&rft.spage=235-249&rft.epage=235-249&rft.eissn=1573-4099&rft.issn=1573-4099&rft.au=TANTAR,%20Alexandru-Adrian&CONILLEAU,%20S%C3%A9bastien&PARENT,%20Benjamin&MELAB,%20Nouredine&BRILLET,%20Lorraine&rft.genre=article


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