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• W2149397893 endingPage "1352" @default.
• W2149397893 startingPage "1340" @default.
• W2149397893 abstract "Abstract 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. © 2001 John Wiley & Sons, Inc. J Comput Chem 22: 1340–1352, 2001" @default.
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• W2149397893 creator A5009946631 @default.
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• W2149397893 date "2001-07-31" @default.
• W2149397893 modified "2023-10-14" @default.
• W2149397893 title "Gas‐phase and liquid‐state properties of esters, nitriles, and nitro compounds with the OPLS‐AA force field" @default.
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• W2149397893 doi "https://doi.org/10.1002/jcc.1092" @default.
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