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A steered molecular dynamics method with adaptive direction on adjustments

文献类型：期刊论文

作者Yang, Kun1; Liu, Xinli1; Wang, Xicheng1; Jiang, Hualiang2
刊名BIOCHEMICAL AND BIOPHYSICAL RESEARCH COMMUNICATIONS
出版日期2009-02-06
卷号379期号:2页码:494-498
关键词Steered molecular dynamics Dissociation pathway Genetic algorithm Information entropy Metyrapone-P450 3A4 complex
ISSN号0006-291X
DOI10.1016/j.bbrc.2008.12.099
文献子类Article
英文摘要In this paper, a new steered molecular dynamics (SMD) method with adjusting pulling direction is proposed to search an optimum trajectory of ligand dissociation. A multiobjective model and a searching technique based on information entropy with multi-population are developed to optimize the Pulling direction. The improved method has been used to dissociate the substrate-bound complex structure of cytochrome P450 3A4-metyrapone. A more favorable dissociation pathway can be gained. The results show that the new pathway obtained by the proposed method has less dissociation time, smaller rupture force and lower energy barrier than that by the conventional SMD. (c) 2008 Elsevier Inc. All rights reserved.
WOS关键词CYTOCHROME-P450 3A4 ; SIMULATION ; BINDING ; FORCE ; METYRAPONE ; GROMACS ; P450S
资助项目National Natural Science Foundation[10572033] ; National Natural Science Foundation[10772042] ; National Basic Research Program of China[2004CB518901] ; National Basic Research Program of China[2009CB918501] ; High Science and Technology of China[2006AA01AI24]
WOS研究方向Biochemistry & Molecular Biology ; Biophysics
语种英语
WOS记录号WOS:000262924300063
出版者ACADEMIC PRESS INC ELSEVIER SCIENCE
源URL[http://119.78.100.183/handle/2S10ELR8/279317]  
专题药物发现与设计中心
中科院受体结构与功能重点实验室
新药研究国家重点实验室
通讯作者Wang, Xicheng
作者单位1.Dalian Univ Technol, Dept Engn Mech, State Key Lab Struct Anal Ind Equipement, Dalian 116024, Peoples R China;
2.Chinese Acad Sci, Shanghai Inst Mat Med, State Key Lab Drug Res, Drug Discovery & Design Ctr, Shanghai 201203, Peoples R China
推荐引用方式
GB/T 7714		 Yang, Kun,Liu, Xinli,Wang, Xicheng,et al. A steered molecular dynamics method with adaptive direction on adjustments[J]. BIOCHEMICAL AND BIOPHYSICAL RESEARCH COMMUNICATIONS,2009,379(2):494-498.
APA Yang, Kun,Liu, Xinli,Wang, Xicheng,&Jiang, Hualiang.(2009).A steered molecular dynamics method with adaptive direction on adjustments.BIOCHEMICAL AND BIOPHYSICAL RESEARCH COMMUNICATIONS,379(2),494-498.
MLA Yang, Kun,et al."A steered molecular dynamics method with adaptive direction on adjustments".BIOCHEMICAL AND BIOPHYSICAL RESEARCH COMMUNICATIONS 379.2(2009):494-498.

入库方式： OAI收割

来源：上海药物研究所

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