计算机科学
工作站
巨量平行
网格
网格计算
数据科学
信息学
计算科学
并行计算
工程类
数学
电气工程
操作系统
几何学
作者
Alexandru‐Adrian Tantar,Sebastien Conilleau,Benjamin Parent,Nouredine Melab,Lorraine Brillet,Sylvaine Roy,El‐Ghazali Talbi,Dragos Horvath
出处
期刊:Current Computer - Aided Drug Design
[Bentham Science Publishers]
日期:2008-09-01
卷期号:4 (3): 235-249
被引量:17
标识
DOI:10.2174/157340908785747438
摘要
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 authors own research program, Docking@Grid, is briefly discussed. Keywords: Large-scale parallel computing, molecular simulations, protein folding, conformational sampling, docking, computer- aided drug design
科研通智能强力驱动
Strongly Powered by AbleSci AI