作者
Tai-Sung Lee, David S Cerutti, Dan Mermelstein, Charles Lin, Scott LeGrand, Timothy J Giese, Adrian Roitberg, David A Case, Ross C Walker, Darrin M York
发表日期
2018/9/10
期刊
Journal of chemical information and modeling
卷号
58
期号
10
页码范围
2043-2050
出版商
American Chemical Society
简介
We report progress in graphics processing unit (GPU)-accelerated molecular dynamics and free energy methods in Amber18. Of particular interest is the development of alchemical free energy algorithms, including free energy perturbation and thermodynamic integration methods with support for nonlinear soft-core potential and parameter interpolation transformation pathways. These methods can be used in conjunction with enhanced sampling techniques such as replica exchange, constant-pH molecular dynamics, and new 12–6–4 potentials for metal ions. Additional performance enhancements have been made that enable appreciable speed-up on GPUs relative to the previous software release.
引用总数
20182019202020212022202320242255174847553
学术搜索中的文章
TS Lee, DS Cerutti, D Mermelstein, C Lin, S LeGrand… - Journal of chemical information and modeling, 2018