Development of an accurate and robust polarizable molecular mechanics force field from ab initio quantum chemistry
Development of an accurate and robust polarizable molecular mechanics force field from ab initio quantum chemistry
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DOI：
10.1021/jp0301103
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发表时间：
2004-01-29
影响因子：
2.9
通讯作者：
Friesner, RA
中科院分区：
文献类型：
--
作者：
Kaminski, GA;Stern, HA;Friesner, RA
我们为一系列小分子生成了一个可极化力场，这些小分子代表了在有机和生化系统中发现的官能团。我们使用了高水平的从头算结果来拟合所有参数的值，但 -B/r(6) 能量项中的色散项系数B除外，该系数虽然是通过与实验凝聚相数据比较获得的，但仅取决于所涉及位点的原子序数。通过分子动力学计算的纯液体的汽化热和密度分别与实验值相差约0.5千卡/摩尔和5%以内。
We have produced a polarizable force field for a series of small molecules, representative of functional groups found in organic and biochemical systems. We have used high-level ab initio results for fitting values of all the parameters except for the dispersion-term coefficient B in the -B/r(6) energy term, which, although obtained from comparison with experimental condensed-phase data, depended only on atomic number of the site in hand. Heats of vaporization and densities of the pure liquids, computed with molecular dynamics, agreed with experiment within ca. 0.5 kcal/mol and 5%, respectively.