Communication: Combining non-Boltzmann sampling with free energy perturbation to calculate free energies of hydration of quantum models from a simulation of an approximate model

被引：2
|
作者：
Wood, Robert H. [1 ]
Dong, Haitao [1 ]
机构：
[1] Univ Delaware, Dept Chem & Biochem, Newark, DE 19716 USA
来源：
JOURNAL OF CHEMICAL PHYSICS | 2011年 / 134卷 / 10期
基金：
美国国家科学基金会;
关键词：
QUASI-CHEMICAL THEORY; AB-INITIO MODEL; HIGH-TEMPERATURES; SUPERCRITICAL WATER; SODIUM-CHLORIDE; AQUEOUS NA+; MEAN FORCE; ION; THERMODYNAMICS; POTENTIALS;
D O I：
10.1063/1.3561685
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
This paper proposes combining non-Boltzmann sampling with free energy perturbation to allow calculations of the free energy of hydration of a solute with both solute-water and water-water interactions with the nearest waters calculated by high-level quantum models. The method involves simulation of an approximate model of all interactions and uses both free energy perturbation and non-Boltzmann sampling to calculate the difference in energy between the approximate and quantum models. (C) 2011 American Institute of Physics. [doi:10.1063/1.3561685]
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