Steered molecular dynamics simulations of protein-ligand interactions
文献类型：期刊论文
| 作者 | Xu, YC ; Shen, JH; Luo, XM; Shen, X; Chen, KX; Jiang, HL
|
| 刊名 | SCIENCE IN CHINA SERIES B-CHEMISTRY
 |
| 出版日期 | 2004-10 |
| 卷号 | 47期号:5页码:355-366 |
| 关键词 | molecular dynamics simulation steered molecular dynamics simulation atomic force microscope avidin biotin huperzine A acetylcholinesterase HIV-1 reverse transcriptas non-nucleoside RT inhibitor |
| ISSN号 | 1006-9291 |
| DOI | 10.1007/BF02990895 |
| 文献子类 | Review |
| 英文摘要 | Studies of protein-ligand interactions are helpful to elucidating the mechanisms of ligands, providing clues for rational drug design. The currently developed steered molecular dynamics (SMD) is a complementary approach to experimental techniques in investigating the biochemical processes occurring at microsecond or second time scale, thus SMD may provide dynamical and kinetic processes of ligand-receptor binding and unbinding, which cannot be accessed by the experimental methods. In this article, the methodology of SMD is described, and the applications of SMD simulations for obtaining dynamic insights into protein-ligand interactions are illustrated through two of our own examples. One is associated with the simulations of binding and unbinding processes between huperzine A and acetylcholinesterase, and the other is concerned with the unbinding process of alpha-APA from HIV-1 reverse transcriptase. |
| WOS关键词 | REVERSE-TRANSCRIPTASE INHIBITORS ; TITIN IMMUNOGLOBULIN DOMAINS ; HIV-1 INFECTION ; ADHESION BONDS ; BINDING ; FORCE ; ACETYLCHOLINESTERASE ; BIOTIN ; ENERGY ; PERSPECTIVES |
| WOS研究方向 | Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:000225425000001 |
| 出版者 | SCIENCE CHINA PRESS |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/274018]  |
| 专题 | 药物发现与设计中心 |
| 通讯作者 | Xu, YC |
| 作者单位 | Chinese Acad Sci, Shanghai Inst Mat Med, Ctr Drug Discovery & Design, State Key Lab New Drug Res,Shanghai Inst Biol Sci, Shanghai 201203, Peoples R China |
| 推荐引用方式 GB/T 7714 | Xu, YC,Shen, JH,Luo, XM,et al. Steered molecular dynamics simulations of protein-ligand interactions[J]. SCIENCE IN CHINA SERIES B-CHEMISTRY,2004,47(5):355-366. |
| APA | Xu, YC,Shen, JH,Luo, XM,Shen, X,Chen, KX,&Jiang, HL.(2004).Steered molecular dynamics simulations of protein-ligand interactions.SCIENCE IN CHINA SERIES B-CHEMISTRY,47(5),355-366. |
| MLA | Xu, YC,et al."Steered molecular dynamics simulations of protein-ligand interactions".SCIENCE IN CHINA SERIES B-CHEMISTRY 47.5(2004):355-366. |
入库方式： OAI收割
来源：上海药物研究所
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