Molecular modeling of organic and biomolecular systems using BOSS and MCPRO

被引：361

作者：

Jorgensen, WL ^{[1
]}

Tirado-Rives, J ^{[1
]}

机构：

[1] Yale Univ, Dept Chem, New Haven, CT 06520 USA

来源：

JOURNAL OF COMPUTATIONAL CHEMISTRY | 2005年 / 26卷 / 16期

关键词：

BOSS; MCPRO; molecular modeling; conformational search; QM/MM; Monte Carlo statistical; mechanics; enzymatic reactions; protein-ligand binding;

D O I：

10.1002/jcc.20297

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

An overview is provided of the capabilities for the current versions of the BOSS and MCPRO programs for molecular modeling of organic and biomolecular systems. Recent applications are noted, particularly for QM/MM studies of organic and enzymatic reactions and for protein-ligand binding. (c) 2005 Wiley Periodicals, Inc.

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收藏

页码：1689 / 1700

页数：12

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