HETEROGENEOUS DIFFUSION OF WATER AT PROTEIN SURFACES - APPLICATION TO BPTI

被引：35

作者：

KNAPP, EW

MUEGGE, I

机构：

[1] Fachbereich Chemie, Institut für Kristallographie, Freie Universität Berlin, D 14195 Berlin

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1993年 / 97卷 / 43期

关键词：

D O I：

10.1021/j100145a036

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：

The influence of the protein surface on the dynamics of water is investigated by a computer simulation of the dynamics of bovine pancreatic trypsin inhibitor (BPTI) in water for 500 ps. The diffusion constant for water moving away from the protein surface has been determined by comparing computer simulation data with those of an analytical model. For 75% of the surface waters, the diffusion off the protein surface is a factor of 4 slower, but for the other 25%, the diffusion is a factor of 15 faster than in bulk water.

引用

页码：11339 / 11343

页数：5

共 28 条

[21] PROTON-EXCHANGE WITH INTERNAL WATER-MOLECULES IN THE PROTEIN BPTI IN AQUEOUS-SOLUTION [J].