Hybrid integral equation/Monte Carlo approach to complexation thermodynamics
Hybrid integral equation/Monte Carlo approach to complexation thermodynamics
复制标题
络合热力学的混合积分方程/蒙特卡罗方法
DOI：
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发表时间：
2002
期刊：
影响因子：
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通讯作者：
S. Kast
中科院分区：
文献类型：
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作者：
K. F. Schmidt;S. Kast
提出了一种快速计算溶液中络合自由能面的新方法。溶质-溶质统计的蒙特卡罗（MC）模拟技术与溶质-溶剂和纯溶剂统计的参考相互作用位点模型（RISM）积分方程理论相结合。统计力学微扰理论用于确定平均力的络合势，并从这些，结合的标准自由能。采用RISM/MC方法计算了刚性18-冠-6在甲醇和乙腈中对碱金属离子的选择性。一个完整的原子模型的主机在其D3 h构象用于计算。各种离子之间的结合自由能的差异被发现是在良好的协议与实验数据的情况下，甲醇，乙腈不太准确。通过扫描其形貌来提取关于FES结构的附加信息。通过FES的二维切片是...
A new method for the rapid calculation of complexation free energy surfaces (FES) in solution is presented. The Monte Carlo (MC) simulation technique for solute−solute statistics is combined with the reference interaction site model (RISM) integral equation theory for solute−solvent and pure solvent statistics. Statistical-mechanical perturbation theory is used to determine complexation potentials of mean force and, from these, standard free energies of binding. The hybrid RISM/MC method is applied to calculate the selectivity of rigid 18-crown-6 for alkali metal ions in liquid methanol and acetonitrile. A full atom model of the host in its D3h conformation is used for the calculations. The difference of binding free energies between the various ions is found to be in excellent agreement with the experimental data in the case of methanol, less accurate for acetonitrile. Additional information about the structure of the FES is extracted by scanning its topography. Two-dimensional slices through the FES are...