琥珀生物分子模拟程序。
The Amber biomolecular simulation programs.
作者信息
Case David A, Cheatham Thomas E, Darden Tom, Gohlke Holger, Luo Ray, Merz Kenneth M, Onufriev Alexey, Simmerling Carlos, Wang Bing, Woods Robert J
机构信息
Department of Molecular Biology, The Scripps Research Institute, 10550 North Torrey Pines Raod, TPC15, La Jolla, CA 92037, USA.
出版信息
J Comput Chem. 2005 Dec;26(16):1668-88. doi: 10.1002/jcc.20290.
Abstract
We describe the development, current features, and some directions for future development of the Amber package of computer programs. This package evolved from a program that was constructed in the late 1970s to do Assisted Model Building with Energy Refinement, and now contains a group of programs embodying a number of powerful tools of modern computational chemistry, focused on molecular dynamics and free energy calculations of proteins, nucleic acids, and carbohydrates.
摘要
我们描述了Amber计算机程序包的开发过程、当前特性以及未来的一些发展方向。这个程序包起源于20世纪70年代末构建的一个用于能量优化辅助模型构建的程序，现在包含一组程序，这些程序体现了现代计算化学的许多强大工具，专注于蛋白质、核酸和碳水化合物的分子动力学和自由能计算。
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