期刊
JOURNAL OF PHYSICAL CHEMISTRY B
卷 119, 期 17, 页码 5588-5597出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcb.5b01291
关键词
-
资金
- Alberta Prion Research Institute, APRI [201300009, 201300023]
- University of Alberta
- National Institute for Nanotechnology
The octanol-water partition coefficient is an important physical-chemical characteristic widely used to describe hydrophobic/hydrophilic properties of chemical compounds. The partition coefficient is related to the transfer free energy of a compound from water to octanol. Here, we introduce a new protocol for prediction of the partition coefficient based on the statistical-mechanical, 3D-RISM-KH Molecular theory of solvation. It was shown recently that with the compound-solvent correlation functions obtained from the 3D-RISM-KH molecular theory of solvation, the free energy-functional supplemented with the correction linearly related to the partial molar volume obtained from the Kirkwood-Buff/3D-RISM theory, also called the universal correction (UC), provides accurate prediction of the hydration free energy of small compounds, compared to explicit solvent molecular dynamics [Palmer, D. S.; et al. J. Phys.: Condens. Matter 2010, 22, 492101]. Here we report that with the UC reparametrized accordingly this theory also provides an excellent agreement with the experimental data for the solvation free energy in nonpolar solvent (1-octanol) and so accurately predicts the octanol-water partition coefficient. The performance of the Kovalenko-Hirata (KH) and Gaussian fluctuation (GF) functionals of the solvation free energy, with and without UC, is tested on a large library of small compounds with diverse functional groups. The best agreement with the experimental data for octanol-water partition coefficients is obtained with the KH-UC solvation free energy functional.
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