Temperature Dependence of Hydrogen-Bond Stability in beta-Hairpin   Structures

doi:10.1021/ct100436r

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	Temperature Dependence of Hydrogen-Bond Stability in beta-Hairpin Structures
	Shao, Qiang ; Gao, Yi Qin
刊名	journal of chemical theory and computation
	2010
关键词	FREE-ENERGY LANDSCAPE MOLECULAR-DYNAMICS SIMULATION GENERALIZED BORN MODEL C-TERMINAL FRAGMENT PROTEIN-G IMPLICIT SOLVATION EXPLICIT WATER B1 DOMAIN DISORDERED CONFORMATIONS FOLDING MECHANISM
DOI	10.1021/ct100436r
英文摘要	Understanding the temperature effect in the folding of multiple beta-hairpins with different sequence (although based on an approximate solution model) makes possible quantitative characterization of the different contributing factors that are difficult to be obtained from single temperature studies. The detailed thermodynamics analyses performed in this article provide at least a semiquantitative understanding of how temperature and positions affect the stability of individual backbone hydrogen bonds in beta-hairpin structures. These effects are then rationalized, according to the separation into enthalpic and entropic contributions. The formation of backbone hydrogen bonds at the terminal position is favored at low temperatures and those near the turn become more favorable at high temperatures, as a result of the differences in their formation entropy. Regardless of the differences in the turn stability, the side-chain hydrophobicity, and the room temperature folding mechanism of these beta-hairpins, there is a shift to the "zip-out" mechanism in the assembling of backbone hydrogen bonds as temperature increases for all polypeptides under study. In addition, it was also observed that although the backbone hydrogen-bond formation shows a strong dependence on temperature, the formation order of the three structural elements of beta-hairpin (the turn, hydrophobic core cluster, and hydrogen-bond assembly) along the minimum free energy pathway in the free energy landscapes appears to be only sequence dependent and largely unaffected by the temperature change.; Chemistry, Physical; Physics, Atomic, Molecular & Chemical; SCI(E); 17; ARTICLE; 12; 3750-3760; 6
语种	英语
内容类型	期刊论文
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/151115]
专题	化学与分子工程学院
推荐引用方式 GB/T 7714	Shao, Qiang,Gao, Yi Qin. Temperature Dependence of Hydrogen-Bond Stability in beta-Hairpin Structures[J]. journal of chemical theory and computation,2010.
APA	Shao, Qiang,&Gao, Yi Qin.(2010).Temperature Dependence of Hydrogen-Bond Stability in beta-Hairpin Structures.journal of chemical theory and computation.
MLA	Shao, Qiang,et al."Temperature Dependence of Hydrogen-Bond Stability in beta-Hairpin Structures".journal of chemical theory and computation (2010).