INTEGRAL-EQUATION THEORY FOR PROTEINS - APPLICATION TO CA2+ BINDING IN CALBINDIN D-9K

被引：8

作者：

SVENSSON, B ^{[1
]}

WOODWARD, CE ^{[1
]}

机构：

[1] UNIV NEW S WALES, COLL AUSTRALIAN DEF FORCE ACAD, DEPT CHEM, DUNTROON, ACT 2600, AUSTRALIA

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1995年 / 99卷 / 05期

关键词：

D O I：

10.1021/j100005a037

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 site-site Ornstein-Zernike equation with the RISM closure is used to study the binding of calcium ions to the protein calbindin. A static, charged hard-sphere model is used for the protein, and the primitive model is used for the surrounding electrolyte solution. The free energy of calcium binding to the protein over a range of ambient electrolyte concentrations and mutations was determined from the random phase approximation. Theory is found to be in remarkably good agreement with computer simulation predictions. Extensions of the theory to include a molecular description of the solvent are discussed.

引用

页码：1614 / 1618

页数：5

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