期刊
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
卷 17, 期 2, 页码 1030-1044出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jctc.0c00939
关键词
-
资金
- Core Research for Evolutional Science and Technology (CREST) of the Japan Science and Technology Agency (JST)
- Ministry of Education, Culture, Sports, Science and Technology (MEXT) in Japan
- MEXT
The CS-CpH method is a new molecular simulation method for obtaining pH-dependent physical properties, which generates configurations with changed protonation states through short equilibrium MD and searching MD, and accepts or rejects them according to the Metropolis MC procedure.
We have proposed a new constant-pH (CpH) hybrid Monte Carlo (MC) method with a configuration-selection (CS) scheme, called the CS-CpH method, to obtain pH-dependent physical properties within a framework of atomistic molecular simulation. The CS-CpH method consists of carrying out a short equilibrium molecular dynamics (MD) and a searching MD coupled with thermostats and barostats to generate physically plausible configurations with changed protonation states (PSs) that are subsequently accepted or rejected according to the Metropolis MC procedure. As an example, we have applied it to glutamic acid in aqueous solution and have demonstrated that it can work to generate reasonably the pH-dependent microscopic configuration ensemble compatible with the experimental pK(a) value and also to show interestingly the molecular diffusivity correlated with pH-dependent solvation shell. In conclusion, we believe that the present CS-CpH method becomes a quite useful tool to study the microscopic origin of various pH-dependent phenomena, interpreting them in the atomistic chemical processes.
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