A new quantum stochastic tunnelling optimisation method for protein-ligand docking

被引：14

作者：

Todorov, NP

Mancera, RL

Monthoux, PH

机构：

[1] Nova Pharmaceut Corp, Cambridge CB4 9ZR, England

[2] Univ Cambridge, Cavendish Lab, Dept Phys, Cambridge CB3 0HE, England

来源：

CHEMICAL PHYSICS LETTERS | 2003年 / 369卷 / 3-4期

关键词：

D O I：

10.1016/S0009-2614(02)01925-5

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A novel hybrid optimisation method, called quantum stochastic tunnelling, is introduced. This method combines path integral Monte Carlo and stochastic tunnelling approaches. We have implemented this method within a flexible ligand docking program and found it to be successful in exploring the complex potential energy surfaces of protein-ligand complexes and finding the correct crystallographic ligand binding modes. (C) 2003 Elsevier Science B.V. All rights reserved.

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收藏

页码：257 / 263

页数：7

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