文献类型：期刊文献

英文题名：A Site Density Functional Theory for Water: Application to Solvation of Amino Acid Side Chains

作者：Liu, Yu[1,2];Zhao, Shuangliang[3];Wu, Jianzhong[1,2]

机构：[1]Univ Calif Riverside, Dept Chem & Environm Engn, Riverside, CA 92521 USA;[2]Univ Calif Riverside, Dept Math, Riverside, CA 92521 USA;[3]E China Univ Sci & Technol, State Key Lab Chem Engn, Shanghai 200238, Peoples R China

年份：2013

卷号：9

期号：4

起止页码：1896

外文期刊名：JOURNAL OF CHEMICAL THEORY AND COMPUTATION

收录：;WOS:【SCI-EXPANDED(收录号:WOS:000317438100005)】；

基金：For the financial support of this research, the authors are grateful to the U.S. Department of Energy (DE-FG02-06ER46296). S.Z. also acknowledges the support from the National Natural Science Foundation of China (No. 21206036) and the Fundamental Research Funds for the Centre Universities of China.

语种：英文

摘要：We report a site density functional theory (SDFT) based on the conventional atomistic models of water and the universality ansatz of the bridge functional. The excess Helmholtz energy functional is formulated in terms of a quadratic expansion with respect to the local density deviation from that of a uniform system and a universal functional for all higher-order terms approximated by that of a reference hard-sphere system. With the atomistic pair direct correlation functions of the uniform system calculated from MD simulation and an analytical expression for the bridge functional from the modified fundamental measure theory, the SDFT can be used to predict the structure and thermodynamic properties of water under inhomogeneous conditions with a computational cost negligible in comparison to that of brute-force simulations. The numerical performance of the SDFT has been demonstrated with the predictions of the solvation free energies of 15 molecular analogs of amino acid side chains in water represented by SPC/E, SPC, and TIP3P models. For the TIP3P model, a comparison of the theoretical predictions with MD simulation and experimental data shows agreement within 0.64 and 1.09 kcal/mol on average, respectively.