期刊
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
卷 8, 期 8, 页码 2868-2877出版社
AMER CHEMICAL SOC
DOI: 10.1021/ct300331f
关键词
-
资金
- National Science Foundation [CHE-1111364, TG-CHE110009, TG-MCB090110]
- University of California through UC Lab [09-LR-06-117792]
- TRO award
- Department of Energy, Office of Biological and Environmental Research
- Department of Energy Office of Advanced Computing Research, SciDAC [DE-AC36-99G0-10337]
- Direct For Mathematical & Physical Scien
- Division Of Chemistry [1111364] Funding Source: National Science Foundation
The difference-based adaptive solvation quantum mechanics/molecular mechanics (adQM/MM) method (J. Chem. Theory Comput. 2009, 5, 2212) as implemented in the Amber software was applied to the study of several chemical processes in solution. The adQM/MM method is based on an efficient selection scheme that enables quantum mechanical treatment of the active region of a molecular system in solution taking explicitly into account diffusion of solvent molecules between the QM and the MM regions. Specifically, adQM/MM molecular dynamics simulations are carried out to characterize (1) the free energy profiles of halide exchange S(N)2 reactions in water, (2) the hydration structure of the Cl- ion, and (3) the solvation structure of the zwitterionic form of glycine in water. A comparison is made with the results obtained using standard MM and QM/MM methods as well as with the available fully QM and experimental data In all cases, it is shown that the adaptive QM/MM simulations provide a physically realistic description of the system of interest.
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