Solvation thermodynamics of polar molecules in aqueous solution by the XRISM method
Solvation thermodynamics of polar molecules in aqueous solution by the XRISM method
复制标题
利用 XRISM 方法研究水溶液中极性分子的溶剂化热力学
DOI：
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发表时间：
1993
期刊：
影响因子：
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通讯作者：
G. Maggiora
中科院分区：
文献类型：
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作者：
Pil H. Lee;G. Maggiora
基于优化液相模拟电位（OPLS）参数集，采用XRISM（扩展参考相互作用现场模型）方法计算了不同有机分子的水溶液溶剂化自由能和溶质-溶剂平均相互作用能。结果与实验和其他理论方法得到的数据进行了比较。具有给定势能函数参数集的XRISM方法对许多分子产生合理的自由能值，但并非对所研究的所有分子都产生合理的自由能值。对于某些分子，结果对所使用的势能函数参数也相当敏感
The aqueous solvation free energies and the average solute-solvent interaction energies of a diverse set of organic molecules were calculated by the XRISM (extended reference interaction-site model) method for two related potential-energy functions based upon the optimized potentials for liquid simulation (OPLS) parameter set. The results are compared with available data obtained from experimental and other theoretical methods. The XRISM method with the given potential-energy function parameter sets produces reasonable free-energy values for a number of molecules but not for all of the molecules studied. For some molecules, the results were also quite sensitive to the potential-energy function parameters used