Water plays an important role in osmolyte-induced hairpin structure   change: A molecular dynamics simulation study

doi:10.1063/1.4757419

CORC > 北京大学 > 化学与分子工程学院

	Water plays an important role in osmolyte-induced hairpin structure change: A molecular dynamics simulation study
	Shao, Qiang ; Gao, Yi Qin
刊名	journal of chemical physics
	2012
关键词	biochemistry hydrogen bonds molecular biophysics molecular dynamics method proteins water BETA-HAIRPIN CONFORMATIONAL-CHANGES AQUEOUS-SOLUTION DENATURED STATE PROTEIN-A B-DOMAIN TRIFLUOROETHANOL PEPTIDES MECHANISM NMR
DOI	10.1063/1.4757419
英文摘要	To investigate how solvent (water) and cosolvent (osmolyte) affect protein structure in various osmolyte solutions, in the present study we used GB1p peptide as the model protein to study its folding process in 2,2,2-trifluoroethanol (TFE)/water and denaturation process in GdmSCN/water solutions, respectively. It was observed that TFE moderately enhances the structure stability of native beta-hairpin, consistent with the previous experimental observation that the hairpin conformation population of several polypeptides is increased in TFE/water solution compared to in pure water. More interestingly, the formation of beta-hairpin is significantly accelerated in TFE/water solution. The accelerated folding of beta-hairpin consists of following sequential events: the accumulation of TFE on protein surface -> less water surrounding carbonyl group (easier dehydration of CO) -> the formation of CO-NH backbone hydrogen bond. In contrary, the denaturation of hairpin structure of GB1p peptide in GdmSCN/water solution is induced by the accumulation of Gdm(+) on protein surface and the hydrogen bonding from water as well as Gdm(+). Therefore, this study shows the importance of water in TFE-induced formation and Gdm(+)-induced denaturation of beta-hairpin structure. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4757419]; Physics, Atomic, Molecular & Chemical; SCI(E); EI; 0; ARTICLE; 14; 137
语种	英语
内容类型	期刊论文
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/229906]
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. Water plays an important role in osmolyte-induced hairpin structure change: A molecular dynamics simulation study[J]. journal of chemical physics,2012.
APA	Shao, Qiang,&Gao, Yi Qin.(2012).Water plays an important role in osmolyte-induced hairpin structure change: A molecular dynamics simulation study.journal of chemical physics.
MLA	Shao, Qiang,et al."Water plays an important role in osmolyte-induced hairpin structure change: A molecular dynamics simulation study".journal of chemical physics (2012).