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

页码：733 / 739

页数：7

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