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题名: COMPUTATIONAL STUDY FOR BINDING OF OSCILLARIN TO HUMAN alpha-THROMBIN
作者: Wu, Emilia L.1;  Han, Keli1;  Zhang, John Z. H.2, 3
通讯作者: 韩克利
关键词: MFCC ;  molecular dynamics ;  Oscillarin ;  thrombin
刊名: JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY
发表日期: 2009-08-01
卷: 8, 期:4, 页:551-560
收录类别: SCI
文章类型: Article
部门归属: 11
项目归属: 1101
产权排名: 1;1
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Multidisciplinary
研究领域[WOS]: Chemistry
英文摘要: Quantum mechanical calculation and molecular dynamics simulation have been carried out to study binding of Oscillarin (OSC), an antithrombotic marine natural product to human alpha-thrombin. The binding interaction energies between the inhibitor and individual protein fragments are calculated using a combination of HF and DFT methods. Study shows that the strong binding of OSC to Asp189, Ser214, Trp215, Gly216, and Gly219 is the primary mechanism of drug binding to thrombin. The individual residue-ligand interaction energies provide detailed quantitative information about specific residue interaction with the ligand that should be extremely useful to our understanding of the molecular nature of protein alpha-ligand binding.
关键词[WOS]: QUANTUM-MECHANICAL CALCULATION ;  MONTE-CARLO SIMULATIONS ;  INTERACTION ENERGY ;  CRYSTAL-STRUCTURE ;  INHIBITORS ;  FRACTIONATION ;  AFFINITIES ;  MOLECULES ;  COMPLEX
语种: 英语
原文出处: 查看原文
WOS记录号: WOS:000269777700003
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/102939
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Chinese Acad Sci, Dalian Inst Chem Phys, Dalian 116023, Peoples R China
2.E China Normal Univ, State Key Lab Precis Spect, Dept Phys, Shanghai 200062, Peoples R China
3.NYU, Dept Chem, New York, NY 10003 USA

Recommended Citation:
Wu, Emilia L.,Han, Keli,Zhang, John Z. H.. COMPUTATIONAL STUDY FOR BINDING OF OSCILLARIN TO HUMAN alpha-THROMBIN[J]. JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY,2009,8(4):551-560.
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