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题名: Modeling the Thermal Unfolding 2DIR Spectra of a beta-Hairpin Peptide Based on the Implicit Solvent MD Simulation
作者: Wu, Tianmin1;  Yang, Lijiang3;  Zhang, Ruiting2;  Shao, Qiang4;  Zhuang, Wei2
刊名: JOURNAL OF PHYSICAL CHEMISTRY A
发表日期: 2013-07-25
DOI: 10.1021/jp400625a
卷: 117, 期:29, 页:6256-6263
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical ;  Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Chemistry ;  Physics
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.
关键词[WOS]: 2-DIMENSIONAL INFRARED-SPECTROSCOPY ;  FREE-ENERGY LANDSCAPE ;  PROTEIN-FOLDING PROBLEM ;  AMIDE-I ;  MOLECULAR-DYNAMICS ;  VIBRATIONAL SPECTROSCOPY ;  TRANSITION-STATE ;  WATER ;  CONFORMATION ;  MINIMIZATION
语种: 英语
WOS记录号: WOS:000322503200042
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/137731
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.Univ Sci & Technol China, Dept Chem Phys, Hefei 230026, Peoples R China
2.Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
3.Peking Univ, Beijing Natl Lab Mol Sci, Coll Chem & Mol Engn, Beijing 100871, Peoples R China
4.Shanghai Inst Mat Med, Shanghai 201203, Peoples R China

Recommended Citation:
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.
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