Role of the hydrophobic and hydrophilic sites in the dynamic crossover of the protein-hydration water

被引：25
|
作者：
Kohler, Mateus Henrique [1 ]
Barbosa, Rafael C. [1 ]
da Silva, Leandro B. [2 ]
Barbosa, Marcia C. [1 ]
机构：
[1] Univ Fed Rio Grande do Sul, Inst Fis, Caixa Postal 15051, BR-91501970 Porto Alegre, RS, Brazil
[2] Univ Fed Santa Maria, Dept Fis, Ave Roraima 1000, Santa Maria, RS, Brazil
来源：
PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS | 2017年 / 468卷
关键词：
Hydration water; Diffusion coefficient; Hydrophobicity; Hydrophilicity; MOLECULAR-DYNAMICS; NEUTRON-SCATTERING; MOTIONS; TRANSITIONS; ANOMALIES; DIFFUSION; SOLVENT; EQUATIONS; PEPTIDES; CRYSTALS;
D O I：
10.1016/j.physa.2016.11.127
中图分类号：
O4 [物理学];
学科分类号：
0702 ;
摘要：
Molecular dynamics simulations were performed to study the water structure and dynamics in the hydration shell of the globular TS-Kappa protein. The results show that for a wide range of temperatures the diffusion coefficient of water near the protein surface is lower than in bulk. A crossover in the diffusion behavior of hydration water is observed at different temperatures for hydrophilic and hydrophobic vicinities. We have found a correlation between the crossover in the hydrophilic case and the protein dynamical transition. An explanation in terms of the competition between water-water water-protein H-bond formation is provided based on H-bond network analysis. (C) 2016 Elsevier B.V. All rights reserved.
引用
收藏
页码：733 / 739
页数：7
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