Role of protein-water hydrogen bond dynamics in the protein dynamical transition

被引：321
|
作者：
Tarek, M [1 ]
Tobias, DJ
机构：
[1] Natl Inst Stand & Technol, Ctr Neutron Res, Gaithersburg, MD 20899 USA
[2] Univ Penn, Dept Chem, Philadelphia, PA 19103 USA
[3] Univ Calif Irvine, Dept Chem, Irvine, CA 92697 USA
[4] Univ Calif Irvine, Inst Surface & Interface Sci, Irvine, CA 92697 USA
来源：
PHYSICAL REVIEW LETTERS | 2002年 / 88卷 / 13期
关键词：
D O I：
10.1103/PhysRevLett.88.138101
中图分类号：
O4 [物理学];
学科分类号：
0702 ;
摘要：
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.
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页数：4
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