MODELING OF ION LIGAND INTERACTIONS IN SOLUTIONS AND BIOMOLECULES

被引：44

作者：

AQVIST, J

机构：

[1] Department of Molecular Biology, Swedish University of Agricultural Sciences, Uppsala Biomedical Centre, Box 590

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 1992年 / 88卷

关键词：

D O I：

10.1016/0166-1280(92)87163-T

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：

We describe the derivation of a set of empirical interaction potential functions for various metal cations, by the free energy perturbation approach. The experimentally observed free energies of hydration and radial distribution functions are used for calibration and the resulting potentials reproduce these quantities. These potential energy functions are used to evaluate free energies in a number of test cases, involving metal ion catalysed proton transfer reactions in solutions and in carbonic anhydrase in addition to ion binding to host molecules.

引用

页码：135 / 152

页数：18