Modeling the Thermal Unfolding 2DIR Spectra of a beta-Hairpin Peptide Based on the Implicit Solvent MD Simulation

	Modeling the Thermal Unfolding 2DIR Spectra of a beta-Hairpin Peptide Based on the Implicit Solvent MD Simulation
	Wu, Tianmin 1; Yang, Lijiang 3; Zhang, Ruiting 2; Shao, Qiang 4; Zhuang, Wei 2
刊名	journal of physical chemistry a
	2013-07-25
卷号	117 期号:29 页码:6256-6263
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标题词	science & technology ; physical sciences
类目[WOS]	chemistry, physical ; physics, atomic, molecular & chemical
研究领域[WOS]	chemistry ; physics
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
收录类别	SCI
语种	英语
WOS记录号	WOS:000322503200042
公开日期	2015-11-10
内容类型	期刊论文
源URL	[http://159.226.238.44/handle/321008/137731]
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.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
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.