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

doi:10.1021/jp400625a

CORC > 北京大学 > 化学与分子工程学院

	Modeling the Thermal Unfolding 2DIR Spectra of a beta-Hairpin Peptide Based on the Implicit Solvent MD Simulation
	Wu, Tianmin ; Yang, Lijiang ; Zhang, Ruiting ; Shao, Qiang ; Zhuang, Wei
刊名	journal of physical chemistry a
	2013
关键词	2-DIMENSIONAL INFRARED-SPECTROSCOPY FREE-ENERGY LANDSCAPE PROTEIN-FOLDING PROBLEM AMIDE-I MOLECULAR-DYNAMICS VIBRATIONAL SPECTROSCOPY TRANSITION-STATE WATER CONFORMATION MINIMIZATION
DOI	10.1021/jp400625a
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.; http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000322503200042&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=8e1609b174ce4e31116a60747a720701 ; Chemistry, Physical; Physics, Atomic, Molecular & Chemical; SCI(E); EI; 3; ARTICLE; 29; 6256-6263; 117
语种	英语
内容类型	期刊论文
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/221732]
专题	化学与分子工程学院
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.
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.
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 (2013).