Influence of protein crowder size on hydration structure and dynamics in macromolecular crowding

被引：37

作者：

Wang, Po-hung ^{[1
]}

Yu, Isseki ^{[1
,2
]}

Feig, Michael ^{[3
,4
]}

Sugita, Yuji ^{[1
,2
,4
,5
]}

机构：

[1] RIKEN, Theoret Mol Sci Lab, 2-1 Hirosawa, Wako, Saitama 3510198, Japan

[2] RIKEN, ITHES, 2-1 Hirosawa, Wako, Saitama 3510198, Japan

[3] Michigan State Univ, Dept Biochem & Mol Biol, E Lansing, MI 48824 USA

[4] RIICEN, Quantitat Biol Ctr QBiC, Chuo Ku, Integrated Innovation Bldg 7F,6-7-1 Minaotojima, Kobe, Hyogo 6500047, Japan

[5] RIICEN, Adv Inst Computat Sci AICS, Chuo Ku, 7-1-26 Minatojima Minamimachi, Kobe, Hyogo 6500047, Japan

来源：

CHEMICAL PHYSICS LETTERS | 2017年 / 671卷

基金：

美国国家科学基金会; 美国国家卫生研究院;

关键词：

Macromolecular crowding; Solvent accessible surface area; Hydration; Diffusion coefficient; Protein crowders; MOLECULAR-DYNAMICS; BIOMOLECULAR SOLUTES; DIFFUSION; ASSOCIATION; SIMULATIONS; STABILITY; WATER; ELECTROSTATICS; ENVIRONMENTS; EQUATIONS;

D O I：

10.1016/j.cplett.2017.01.012

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We investigate the effects of protein crowder sizes on hydration structure and dynamics in macromolecular crowded systems by all-atom MD simulations. The crowded systems consisting of only small proteins showed larger total surface areas than those of large proteins at the same volume fractions. As a result, more water molecules were trapped within the hydration shells, slowing down water diffusion. The simulation results suggest that the protein crowder size is another factor to determine the effect of macromolecular crowding and to explain the experimental kinetic data of proteins and DNAs in the presence of crowding agents. (C) 2017 Published by Elsevier B.V.

引用

页码：63 / 70

页数：8

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