Q:: A molecular dynamics program for free energy calculations and empirical valence bond simulations in biomolecular systems

被引：268

作者：

Marelius, J ^{[1
]}

Kolmodin, K ^{[1
]}

Feierberg, I ^{[1
]}

Åqvist, J ^{[1
]}

机构：

[1] Uppsala Univ, Ctr Biomed, Dept Cell & Mol Biol, SE-75124 Uppsala, Sweden

来源：

JOURNAL OF MOLECULAR GRAPHICS & MODELLING | 1998年 / 16卷 / 4-6期

关键词：

molecular dynamics; free energy perturbation; empirical valence bond method; protein tyrosine phosphatases;

D O I：

10.1016/S1093-3263(98)80006-5

中图分类号：

Q5 [生物化学];

学科分类号：

071010 ; 081704 ;

摘要：

A new molecular dynamics program for free energy calculations in biomolecular systems is presented. It is principally designed for free energy perturbation simulations, empirical valence bond calculations, and binding affinity estimation by linear interaction energy methods. Evaluation of ligand-binding selectivity and free energy profiles for nucleophile activation in two protein tyrosine phosphatases as well as absolute binding affinity estimation for a lysine-binding protein are given as examples. (C) 1999 by Elsevier Science Inc.

引用

页码：213 / +

页数：14

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