Modeling the Thermal Unfolding 2DIR Spectra of a beta-Hairpin Peptide Based on the Implicit Solvent MD Simulation
文献类型：期刊论文
| 作者 | Wu, Tianmin3; Yang, Lijiang1; Zhang, Ruiting4; Shao, Qiang2 ; Zhuang, Wei4
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| 刊名 | JOURNAL OF PHYSICAL CHEMISTRY A
 |
| 出版日期 | 2013-07-25 |
| 卷号 | 117期号:29页码:6256-6263 |
| ISSN号 | 1089-5639 |
| DOI | 10.1021/jp400625a |
| 文献子类 | Article |
| 英文摘要 | We simulated the equilibrium isotope-edited FTIR and 2DIR spectra of a beta-hairpin peptide trpzip2 at a series of temperatures. The simulation was based on the configuration distributions generated using the GB(OBC) implicit solvent model and the integrated tempering sampling (ITS) technique. A soaking procedure was adapted to generate the peptide in explicit solvent configurations for the spectroscopy calculations. The nonlinear exciton propagation (NEP) method was then used to calculate the spectra. Agreeing with the experiments, the intensities and ellipticities of the isotope-shifted peaks in our simulated signals have the site-specific temperature dependences, which suggest the inhomogeneous local thermal stabilities along the peptide chain. Our simulation thus proposes a cost-effective means to understand a peptide's conformational change and related IR spectra across its thermal unfolding transition. |
| WOS关键词 | 2-DIMENSIONAL INFRARED-SPECTROSCOPY ; FREE-ENERGY LANDSCAPE ; PROTEIN-FOLDING PROBLEM ; AMIDE-I ; MOLECULAR-DYNAMICS ; VIBRATIONAL SPECTROSCOPY ; TRANSITION-STATE ; WATER ; CONFORMATION ; MINIMIZATION |
| 资助项目 | NSFC[21003117] ; NSFC[21033008] ; NSFC[21003004] ; Science and Technological Ministry of China[2011YQ09000505] |
| WOS研究方向 | Chemistry ; Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000322503200042 |
| 出版者 | AMER CHEMICAL SOC |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/277532]  |
| 专题 | 药物发现与设计中心 |
| 通讯作者 | Zhuang, Wei |
| 作者单位 | 1.Peking Univ, Beijing Natl Lab Mol Sci, Coll Chem & Mol Engn, Beijing 100871, Peoples R China; 2.Shanghai Inst Mat Med, Shanghai 201203, Peoples R China 3.Univ Sci & Technol China, Dept Chem Phys, Hefei 230026, Peoples R China; 4.Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China; |
| 推荐引用方式 GB/T 7714 | Wu, Tianmin,Yang, Lijiang,Zhang, Ruiting,et al. Modeling the Thermal Unfolding 2DIR Spectra of a beta-Hairpin Peptide Based on the Implicit Solvent MD Simulation[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2013,117(29):6256-6263. |
| APA | Wu, Tianmin,Yang, Lijiang,Zhang, Ruiting,Shao, Qiang,&Zhuang, Wei.(2013).Modeling the Thermal Unfolding 2DIR Spectra of a beta-Hairpin Peptide Based on the Implicit Solvent MD Simulation.JOURNAL OF PHYSICAL CHEMISTRY A,117(29),6256-6263. |
| MLA | Wu, Tianmin,et al."Modeling the Thermal Unfolding 2DIR Spectra of a beta-Hairpin Peptide Based on the Implicit Solvent MD Simulation".JOURNAL OF PHYSICAL CHEMISTRY A 117.29(2013):6256-6263. |
入库方式： OAI收割
来源：上海药物研究所
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