COMPUTATIONAL STUDY FOR BINDING OF OSCILLARIN TO HUMAN alpha-THROMBIN
文献类型：期刊论文
| 作者 | Wu, Emilia L.1; Han, Keli1; Zhang, John Z. H.2,3 |
| 刊名 | journal of theoretical & computational chemistry
 |
| 出版日期 | 2009-08-01 |
| 卷号 | 8期号:4页码:551-560 |
| 关键词 | MFCC molecular dynamics Oscillarin thrombin |
| 产权排序 | 1;1 |
| 通讯作者 | 韩克利 |
| 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. |
| WOS标题词 | science & technology ; physical sciences |
| 类目[WOS] | chemistry, multidisciplinary |
| 研究领域[WOS] | chemistry |
| 关键词[WOS] | quantum-mechanical calculation ; monte-carlo simulations ; interaction energy ; crystal-structure ; inhibitors ; fractionation ; affinities ; molecules ; complex |
| 收录类别 | SCI |
| 原文出处 | false |
| 语种 | 英语 |
| WOS记录号 | WOS:000269777700003 |
| 公开日期 | 2010-11-30 |
| 源URL | [http://159.226.238.44/handle/321008/102939]  |
| 专题 | 大连化学物理研究所_中国科学院大连化学物理研究所 |
| 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 |
| 推荐引用方式 GB/T 7714 | 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. |
| APA | Wu, Emilia L.,Han, Keli,&Zhang, John Z. H..(2009).COMPUTATIONAL STUDY FOR BINDING OF OSCILLARIN TO HUMAN alpha-THROMBIN.journal of theoretical & computational chemistry,8(4),551-560. |
| MLA | Wu, Emilia L.,et al."COMPUTATIONAL STUDY FOR BINDING OF OSCILLARIN TO HUMAN alpha-THROMBIN".journal of theoretical & computational chemistry 8.4(2009):551-560. |
入库方式： OAI收割
来源：大连化学物理研究所
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