1.14*CM1A-LBCC：用于凝聚相模拟的局部键电荷修正 CM1A 电荷。
1.14*CM1A-LBCC: Localized Bond-Charge Corrected CM1A Charges for Condensed-Phase Simulations.
机构信息
Department of Chemistry, Yale University , New Haven, Connecticut 06520-8107, United States.
出版信息
J Phys Chem B. 2017 Apr 20;121(15):3864-3870. doi: 10.1021/acs.jpcb.7b00272. Epub 2017 Mar 2.
The quality of the 1.14CM1A and 1.20CM5 charge models was evaluated for calculations of free energies of hydration. For a set of 426 neutral molecules, 1.14CM1A and 1.20CM5 yield MADs of 1.26 and 1.21 kcal/mol, respectively. The 1.14CM1A charges, which can be readily obtained for large systems, exhibit large deviations only for a subset of functional groups. The results for these cases were systematically improved using localized bond-charge corrections (LBCC) by which offsetting adjustments are made to the partial charges for atoms in specified bond types. Only 19 LBCCs were needed to yield 1.14CM1A-LBCC charges that reduce the errors for the 426 ΔG values to only 0.61 kcal/mol. The modified charge method was also tested in computation of heats of vaporization and densities for pure organic liquids, yielding average errors of 1.40 kcal/mol and 0.024 g/cm, similar to those for 1.14*CM1A.
评估了 1.14CM1A 和 1.20CM5 电荷模型在水合自由能计算中的质量。对于 426 个中性分子的集合，1.14CM1A 和 1.20CM5 分别产生 1.26 和 1.21 kcal/mol 的 MAD。1.14CM1A 电荷可以很容易地应用于大型系统，对于一组特定的官能团，其偏离较大。通过局部键电荷校正（LBCC）系统地改进了这些情况的结果，对指定键类型的原子的部分电荷进行了抵消调整。仅需 19 个 LBCC 即可生成 1.14CM1A-LBCC 电荷，将 426 个ΔG 值的误差降低至仅 0.61 kcal/mol。该修改后的电荷方法还在纯有机液体的汽化热和密度计算中进行了测试，产生的平均误差分别为 1.40 kcal/mol 和 0.024 g/cm，与 1.14*CM1A 相似。
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