DICP OpenIR
Quantum and molecular dynamics study for binding of macrocyclic inhibitors to human alpha-thrombin
Wu, Emilia L.; Mei, Ye; Han, Keli; Zhang, John Z. H.
刊名BIOPHYSICAL JOURNAL
2007-06-01
DOI10.1529/biophysj.106.099150
92期:12页:4244-4253
收录类别SCI
文章类型Article
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
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.
语种英语
WOS记录号WOS:000246811700017
引用统计
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/140599
专题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.
条目包含的文件
条目无相关文件。
个性服务
推荐该条目
保存到收藏夹
查看访问统计
导出为Endnote文件
谷歌学术
谷歌学术中相似的文章
[Wu, Emilia L.]的文章
[Mei, Ye]的文章
[Han, Keli]的文章
百度学术
百度学术中相似的文章
[Wu, Emilia L.]的文章
[Mei, Ye]的文章
[Han, Keli]的文章
必应学术
必应学术中相似的文章
[Wu, Emilia L.]的文章
[Mei, Ye]的文章
[Han, Keli]的文章
相关权益政策
暂无数据
收藏/分享
所有评论 (0)
暂无评论
 

除非特别说明,本系统中所有内容都受版权保护,并保留所有权利。