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使用图形处理器加速蛋白质对接计算。

Using graphics processors to accelerate protein docking calculations.

作者信息

Ritchie David W, Venkatraman Vishwesh, Mavridis Lazaros

机构信息

Orpailleur Team, INRIA Nancy - Grand Est, LORIA, 615 Rue du Jardin Botanique, 54506 Vandoeuvre-lès-Nancy, France.

出版信息

Stud Health Technol Inform. 2010;159:146-55.

Abstract

Protein docking is the computationally intensive task of calculating the three-dimensional structure of a protein complex starting from the individual structures of the constituent proteins. In order to make the calculation tractable, most docking algorithms begin by assuming that the structures to be docked are rigid. This article describes some recent developments we have made to adapt our FFT-based "Hex" rigid-body docking algorithm to exploit the computational power of modern graphics processors (GPUs). The Hex algorithm is very efficient on conventional central processor units (CPUs), yet significant further speed-ups have been obtained by using GPUs. Thus, FFT-based docking calculations which formerly took many hours to complete using CPUs may now be carried out in a matter of seconds using GPUs. The Hex docking program and access to a server version of Hex on a GPU-based compute cluster are both available for public use.

摘要

蛋白质对接是一项计算量很大的任务,即从组成蛋白质的单个结构出发计算蛋白质复合物的三维结构。为了使计算易于处理,大多数对接算法首先假设要对接的结构是刚性的。本文描述了我们最近所做的一些改进,以使基于快速傅里叶变换(FFT)的“Hex”刚体对接算法能够利用现代图形处理器(GPU)的计算能力。Hex算法在传统中央处理器(CPU)上效率很高,但通过使用GPU又获得了显著的进一步加速。因此,以前使用CPU需要数小时才能完成的基于FFT的对接计算,现在使用GPU只需几秒钟就能完成。Hex对接程序以及在基于GPU的计算集群上访问Hex服务器版本均可供公众使用。

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