On the influence of the mixture of denaturants on protein structure stability: A molecular dynamics study

doi:10.1016/j.chemphys.2014.07.006

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	On the influence of the mixture of denaturants on protein structure stability: A molecular dynamics study
	Shao, Qiang; Wang, Jinan; Zhu, Weiliang
刊名	CHEMICAL PHYSICS
	2014-09-30
卷号	441 页码:38-46
关键词	Protein structure stability Urea Inorganic salt Combined effects Molecular dynamics simulation
ISSN号	0301-0104
DOI	10.1016/j.chemphys.2014.07.006
文献子类	Article
英文摘要	Mixtures of osmolytes and/or inorganic salts are present in the cell. Therefore, the understanding of the interplay of mixed osmolyte molecules and inorganic salts and their combined effects on protein structure is of fundamental importance. A novel test is presented to investigate the combined effects of urea and a chaotropic inorganic salt, potassium iodide (KI), on protein structure by using molecular dynamics simulation. It is found that the coexistence of KI and urea does not affect their respective distribution in solution. The solvation of KI salt in urea solution makes the electrostatic interactions of urea more favorable, promoting the hydrogen bonding between urea (and water) to protein backbone. The interactions from K+ and hydrogen bonding from urea and water to protein backbone work as the driving force for protein denaturation. The collaborative behavior of urea and KI salt thus enhances the denaturing ability of urea and KI mixed solution. (C) 2014 Elsevier B.V. All rights reserved.
资助项目	National Science Foundation of China[21373258] ; National Science Foundation of China[21003003] ; National Science Foundation of China[2012AA01A305]
WOS关键词	AQUEOUS UREA SOLUTION ; PHI-VALUE ANALYSIS ; WATER-STRUCTURE ; HYDROPHOBIC INTERACTIONS ; ALPHA-CHYMOTRYPSIN ; UNFOLDED PROTEINS ; SALT-SOLUTIONS ; GUANIDINIUM ; MECHANISM ; PEPTIDE
WOS研究方向	Chemistry ; Physics
语种	英语
出版者	ELSEVIER SCIENCE BV
WOS记录号	WOS:000343094900007
内容类型	期刊论文
源URL	[http://119.78.100.183/handle/2S10ELR8/276893]
专题	药物发现与设计中心
通讯作者	Shao, Qiang
作者单位	Chinese Acad Sci, Shanghai Inst Mat Med, Drug Discovery & Design Ctr, Shanghai 201203, Peoples R China
推荐引用方式 GB/T 7714	Shao, Qiang,Wang, Jinan,Zhu, Weiliang. On the influence of the mixture of denaturants on protein structure stability: A molecular dynamics study[J]. CHEMICAL PHYSICS,2014,441:38-46.
APA	Shao, Qiang,Wang, Jinan,&Zhu, Weiliang.(2014).On the influence of the mixture of denaturants on protein structure stability: A molecular dynamics study.CHEMICAL PHYSICS,441,38-46.
MLA	Shao, Qiang,et al."On the influence of the mixture of denaturants on protein structure stability: A molecular dynamics study".CHEMICAL PHYSICS 441(2014):38-46.