Water molecules in a protein cavity detected by a statistical-mechanical theory

被引：138

作者：

Imai, T

Hiraoka, R

Kovalenko, A

Hirata, F ^{[1
]}

机构：

[1] Inst Mol Sci, Dept Theoret Studies, Okazaki, Aichi 4448585, Japan

[2] Univ Alberta, Dept Mech Engn, Edmonton, AB T6G 2V4, Canada

[3] Inst Mol Sci, Natl Inst Nanotechnol, Natl Res Council Canada, Okazaki, Aichi 4448585, Japan

[4] Ritsumeikan Univ, Dept Biosci & Bioinformat, Shiga 5258577, Japan

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 2005年 / 127卷 / 44期

关键词：

D O I：

10.1021/ja054434b

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Four water molecules confined in a small cavity of hen egg-white lysozyme were detected by means of the three-dimensional (3D) RISM theory, a statistical-mechanical theory of molecular solutions. This is the first theoretical realization of confined molecules in a protein without making nonsense tricks, such as placing the molecules in the space a priori. Possible impacts which the result may have on biochemistry and biophysics, including the molecular recognition, enzymatic reactions, etc., are discussed. Copyright © 2005 American Chemical Society.

引用

页码：15334 / 15335

页数：2

共 12 条

[1]

[Anonymous], 2012, Introduction to protein structure

[2] An integral equation to describe the solvation of polar molecules in liquid water [J].