Application of Bridge Functions in Statistical Mechanical Integral Equation Theory 3d-RISM-HNC and Improvement in the Calculation of Solvation Free Energy

Acta Chimica Sinica ›› 2004, Vol. 62 ›› Issue (2): 120-126. Previous Articles Next Articles

桥函数在统计力学积分方程理论3d-RISM-HNC的应用和溶剂化自由能计算的改进

杜奇石, 魏冬青

天津师范大学, 生物信息与药物开发研究所, 天津, 300074

投稿日期:2003-04-08 修回日期:2003-07-24 发布日期:2014-01-26
通讯作者: 杜奇石,E-mail:du70_45@hotmail.com;Fax:022-23540187. E-mail:du70_45@hotmail.com
基金资助:
天津市科委基础科学重点项目(No.023618211)资助.

Application of Bridge Functions in Statistical Mechanical Integral Equation Theory 3d-RISM-HNC and Improvement in the Calculation of Solvation Free Energy

DU Qi-Shi, WEI Dong-Qing

Institute of Bioinformatics and Drug Discovery, Tianjin Normal University, Tianjin 300074

Received:2003-04-08 Revised:2003-07-24 Published:2014-01-26

Abstract

The hydrogen and oxygen bridge functions were applied in 3d-RISM-HNC based on the integral equation theory of statistical mechanics, which was used to improve the calculations of thermodynamic properties of polar and non polar solutions. The effects of bridge functions on solvent sites and average excess chemical potentials 〈Δμ(r)〉 are checked using radial and three-dimensional figures. Promising improvements in average excess chemical potentials and solvent particle density distributions were observed with the complement of hydrogen and oxygen bridge functions. However, there is still a distance in the quantitative calculations of thermodynamic properties of polar solutions. More accurate bridge functions are needed for further improvement in accuracy of 3d-RISM-HNC.

Key words: statistical mechanics, integral equation theory, solvation free energy, solution theory

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DU Qi-Shi, WEI Dong-Qing. Application of Bridge Functions in Statistical Mechanical Integral Equation Theory 3d-RISM-HNC and Improvement in the Calculation of Solvation Free Energy[J]. Acta Chimica Sinica, 2004, 62(2): 120-126.

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桥函数在统计力学积分方程理论3d-RISM-HNC的应用和溶剂化自由能计算的改进

Application of Bridge Functions in Statistical Mechanical Integral Equation Theory 3d-RISM-HNC and Improvement in the Calculation of Solvation Free Energy

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