Quantum and molecular dynamics study for binding of macrocyclic inhibitors to human alpha-thrombin
文献类型：期刊论文
| 作者 | Wu, Emilia L.; Mei, Ye; Han, Keli; Zhang, John Z. H. |
| 刊名 | biophysical journal
 |
| 出版日期 | 2007-06-01 |
| 卷号 | 92期号:12页码:4244-4253 |
| 英文摘要 | molecular dynamics simulations followed by quantum mechanical calculation and molecular mechanics poisson-boltzmann surface area (mm-pbsa) analysis have been carried out to study binding of proline- and pyrazinone-based macrocyclic inhibitors (l86 and t76) to human alpha-thrombin. detailed binding interaction energies between these inhibitors and individual protein fragments are calculated using dft method based on a new quantum mechanical approach for computing protein-ligand interaction energy. the analysis of detailed interaction energies provides insight on the protein-ligand binding mechanism. study shows that t76 and l86 bind to thrombin in a very similar "inhibition mode'' except that t76 has relatively weaker binding interaction with glu(217). the analysis from quantum calculation of binding interaction is consistent with the mm-pbsa calculation of binding free energy, and the calculated free energies for l86/t76-thrombin binding agree well with the experimental data. |
| WOS标题词 | science & technology ; life sciences & biomedicine |
| 类目[WOS] | biophysics |
| 研究领域[WOS] | biophysics |
| 关键词[WOS] | monte-carlo simulations ; ab-initio computation ; free-energy ; mechanical calculation ; crystal-structure ; active-site ; hiv-1 rt ; ras-raf ; protein ; design |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000246811700017 |
| 公开日期 | 2015-11-17 |
| 源URL | [http://159.226.238.44/handle/321008/140599]  |
| 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.Nanjing Univ, Sch Chem & Chem Engn, Minist Educ, Key Lab Mesoscop Chem,Inst Theoret & Computat Che, Nanjing 210008, Peoples R China 2.Chinese Acad Sci, Dalian Inst Chem Phys, Dalian, Peoples R China 3.NYU, Dept Chem, New York, NY 10003 USA |
| 推荐引用方式 GB/T 7714 | Wu, Emilia L.,Mei, Ye,Han, Keli,et al. Quantum and molecular dynamics study for binding of macrocyclic inhibitors to human alpha-thrombin[J]. biophysical journal,2007,92(12):4244-4253. |
| APA | Wu, Emilia L.,Mei, Ye,Han, Keli,&Zhang, John Z. H..(2007).Quantum and molecular dynamics study for binding of macrocyclic inhibitors to human alpha-thrombin.biophysical journal,92(12),4244-4253. |
| MLA | Wu, Emilia L.,et al."Quantum and molecular dynamics study for binding of macrocyclic inhibitors to human alpha-thrombin".biophysical journal 92.12(2007):4244-4253. |
入库方式： OAI收割
来源：大连化学物理研究所
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