期刊
JOURNAL OF COMPUTATIONAL CHEMISTRY
卷 22, 期 13, 页码 1340-1352出版社
JOHN WILEY & SONS INC
DOI: 10.1002/jcc.1092
关键词
OPLS force field; esters; nitriles; nitroalkanes; liquid state
Nonbonded and torsional parameters for carboxylate esters, nitriles, and nitro compounds have been developed for the OPLS-AA force field. In addition, torsional parameters for alkanes have been updated. These parameters were fit to reproduce ab initio, gas-phase structures and conformational energetics, experimental condensed-phase structural and thermodynamic properties, and experimental free energies of hydration. The computed densities, heats of vaporization, and heat capacities for fifteen liquids are in excellent agreement with experimental values. The new parameters permit accurate molecular modeling of compounds containing a wider variety of functional groups, which are common in organic molecules and drugs. (C) 2001 John Wiley & Sons, Inc.
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