作者
Rodrigo Galindo-Murillo, James C Robertson, Marie Zgarbova, Jiri Sponer, Michal Otyepka, Petr Jurecka, Thomas E Cheatham III
发表日期
2016/8/9
期刊
Journal of chemical theory and computation
卷号
12
期号
8
页码范围
4114-4127
出版商
American Chemical Society
简介
The utility of molecular dynamics (MD) simulations to model biomolecular structure, dynamics, and interactions has witnessed enormous advances in recent years due to the availability of optimized MD software and access to significant computational power, including GPU multicore computing engines and other specialized hardware. This has led researchers to routinely extend conformational sampling times to the microsecond level and beyond. The extended sampling time has allowed the community not only to converge conformational ensembles through complete sampling but also to discover deficiencies and overcome problems with the force fields. Accuracy of the force fields is a key component, along with sampling, toward being able to generate accurate and stable structures of biopolymers. The Amber force field for nucleic acids has been used extensively since the 1990s, and multiple artifacts have been …
引用总数
20162017201820192020202120222023202462739314569777546
学术搜索中的文章
R Galindo-Murillo, JC Robertson, M Zgarbova… - Journal of chemical theory and computation, 2016