期刊
FARADAY DISCUSSIONS
卷 160, 期 -, 页码 135-149出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c2fd20068f
关键词
-
资金
- National Institute of Health (NIH) [GM-072558, GM-051501]
- NIH/NSI [CAO 93577]
- NSF [MCB-0920261]
- NATIONAL CANCER INSTITUTE [R01CA093577] Funding Source: NIH RePORTER
- NATIONAL INSTITUTE OF GENERAL MEDICAL SCIENCES [R01GM072558, R01GM051501, R29GM051501] Funding Source: NIH RePORTER
The accuracy of empirical force fields is critical for meaningful molecular dynamics simulations of concentrated ionic solutions. Current models are typically developed on the basis of single ion properties such as the monohydrate energy in the gas phase, or the absolute hydration free energy at infinite dilution. However, the failure of these models to represent accurately the properties of concentrated solutions cannot be excluded. Here, these issues are illustrated for a polarizable potential based on classical Drude oscillators. To model accurately concentrated ionic solutions, the parameters of the potential functions are optimized to reproduce osmotic pressure data. The sodium-chloride potential of mean force in solution calculated from the empirically-adjusted model is consistent with the results from that calculated from ab initio CPMD simulations.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据