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
Keywords
ChemistryOPLSNitroForce field (fiction)Ab initioMoleculeComputational chemistryEnthalpy of vaporizationGas phaseStandard enthalpy of formationVaporizationThermodynamicsPhase (matter)Liquid phasePhysical chemistryOrganic chemistryHydrogen bondEnthalpy
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Publication Info
- Year
- 2001
- Type
- article
- Volume
- 22
- Issue
- 13
- Pages
- 1340-1352
- Citations
- 481
- Access
- Closed
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Cite This
Melissa L. P. Price,
Dennis Ostrovsky,
William L. Jorgensen
(2001).
Gas‐phase and liquid‐state properties of esters, nitriles, and nitro compounds with the OPLS‐AA force field.
Journal of Computational Chemistry
, 22
(13)
, 1340-1352.
https://doi.org/10.1002/jcc.1092
Identifiers
- DOI
- 10.1002/jcc.1092