AMBER, A PACKAGE OF COMPUTER-PROGRAMS FOR APPLYING MOLECULAR MECHANICS, NORMAL-MODE ANALYSIS, MOLECULAR-DYNAMICS AND FREE-ENERGY CALCULATIONS TO SIMULATE THE STRUCTURAL AND ENERGETIC PROPERTIES OF MOLECULES

被引：2731

作者：

PEARLMAN, DA

CASE, DA

CALDWELL, JW

ROSS, WS

CHEATHAM, TE

DEBOLT, S

FERGUSON, D

SEIBEL, G

KOLLMAN, P

机构：

[1] UNIV CALIF SAN FRANCISCO, DEPT PHARMACEUT CHEM, SAN FRANCISCO, CA 94143 USA

[2] VERTEX PHARMACEUT, CAMBRIDGE, MA 02138 USA

[3] SCRIPPS RES INST, DEPT MOLEC BIOL & CHEM, LA JOLLA, CA 92037 USA

[4] UNIV MINNESOTA, DEPT MED CHEM, MINNEAPOLIS, MN 55455 USA

[5] SMITHKLINE BEECHAM PHARMACEUT, KING OF PRUSSIA, PA 19406 USA

来源：

COMPUTER PHYSICS COMMUNICATIONS | 1995年 / 91卷 / 1-3期

基金：

美国国家卫生研究院; 美国国家科学基金会;

关键词：

MOLECULAR MECHANICS; MOLECULAR DYNAMICS; NORMAL MODES; FREE ENERGIES; COMPUTER SIMULATIONS;

D O I：

10.1016/0010-4655(95)00041-D

中图分类号：

TP39 [计算机的应用];

学科分类号：

081203 ; 0835 ;

摘要：

We describe the development, current features, and some directions for future development of the AMBER package of computer programs. This package has evolved from a program that was constructed to do Assisted Model Building and Energy Refinement to a group of programs embodying a number of the powerful tools of modern computational chemistry-molecular dynamics and free energy calculations.

引用

页码：1 / 41

页数：41

共 143 条

[61]

HWANG MJ, 1994, J AM CHEM SOC, V116, P2525

[62] MONTE-CARLO SIMULATION OF DIFFERENCES IN FREE-ENERGIES OF HYDRATION [J].