Jorgensen William L
Department of Chemistry, Yale University, New Haven, Connecticut 06520-8107, USA.
J Chem Phys. 2024 Aug 14;161(6). doi: 10.1063/5.0222659.
A summary of the development of Monte Carlo statistical mechanics simulations for the computation of free energies of hydration of organic molecules is followed by presentation of results with the latest version of the optimized potentials for liquid simulations-all atom force field and the TIP4P water model. Scaling of the Lennard-Jones interactions between water, oxygen, and carbon atoms by a factor of 1.25 is found to improve the accuracy of free energies of hydration for 50 prototypical organic molecules from a mean unsigned error of 1.0-1.2 to 0.4 kcal/mol.
首先总结了用于计算有机分子水合自由能的蒙特卡罗统计力学模拟的发展情况，随后展示了使用最新版本的液体模拟优化势——全原子力场和TIP4P水模型得到的结果。研究发现，将水分子、氧原子和碳原子之间的 Lennard-Jones 相互作用按 1.25 的因子进行缩放，可将 50 种典型有机分子水合自由能的计算精度从平均无符号误差 1.0 - 1.2 kcal/mol 提高到 0.4 kcal/mol。
