Role of protein-water hydrogen bond dynamics in the protein dynamical transition.
Role of protein-water hydrogen bond dynamics in the protein dynamical transition.
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DOI：
10.1103/physrevlett.88.138101
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发表时间：
2002-03
影响因子：
8.6
通讯作者：
Mounir Tarek;Mounir Tarek;Douglas J. Tobias
中科院分区：
文献类型：
--
作者：
Mounir Tarek;Mounir Tarek;Douglas J. Tobias
使用晶体和脱水粉末的分子动力学模拟研究了水在蛋白质动力学中的作用。在 100 ps 时间尺度上，蛋白质结构弛豫涉及的非简谐运动和扩散运动与蛋白质-水氢键动力学相关。蛋白质的完全结构松弛需要通过溶剂平移置换来松弛氢键网络。抑制溶剂平移迁移率，从而抑制蛋白质-水氢键动力学，对蛋白质松弛产生类似于脱水的影响。
The role of water in protein dynamics has been investigated using molecular dynamics simulations of crystals and a dehydrated powder. On the 100 ps time scale, the anharmonic and diffusive motions involved in the protein structural relaxation are correlated with the protein-water hydrogen bond dynamics. The complete structural relaxation of the protein requires relaxation of the hydrogen bond network via solvent translational displacement. Inhibiting the solvent translational mobility, and therefore the protein-water hydrogen bond dynamics, has an effect on the protein relaxation similar to dehydration.