Reference : Docking and biomolecular simulations on computer grids: Status and trends
Scientific journals : Article
Physical, chemical, mathematical & earth Sciences : Chemistry
Engineering, computing & technology : Computer science
Human health sciences : Pharmacy, pharmacology & toxicology
http://hdl.handle.net/10993/10521
Docking and biomolecular simulations on computer grids: Status and trends
English
Tantar, Alexandru-Adrian mailto [INRIA Lille Nord Europe Res Ctr, F-59650 Villeneuve Dascq, France.]
Conilleau, Sebastien [Univ Strasbourg 1, Lab Infochim, F-6700 Strasbourg, France.]
Parent, Benjamin [ISEN Lile, F-59046 Lille, France.]
Melab, Nouredine [INRIA Lille, F-59655 Villeneuve Dascq, France.]
Brillet, Lorraine [CEA, DSV, iRTSV, CNBA, F-38054 Grenoble, France.]
Roy, Sylvaine [CEA, DSV, iRTSV, CNBA, F-38054 Grenoble, France.]
Talbi, El-Ghazali [INRIA Lille, F-59655 Villeneuve Dascq, France.]
Horvath, Dragos [Univ Strasbourg 1, Lab Infochim, F-6700 Strasbourg, France.]
2008
Current Computer-Aided Drug Design
Bentham Science Publ Ltd
4
3
235-249
Yes (verified by ORBilu)
1573-4099
Sharjah
[en] large-scale parallel computing ; molecular simulations ; protein folding ; conformational sampling ; docking ; computer-aided drug design
[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 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.
http://hdl.handle.net/10993/10521
10.2174/157340908785747438

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