DOI: 10.1002/jcc.1092. Gas‐phase and liquid‐state properties of esters, nitriles, and nitro compounds with the OPLS‐AA force field

Gas‐phase and liquid‐state properties of esters, nitriles, and nitro compounds with the OPLS‐AA force field

10.1002/jcc.1092

Crossref journal-article

Wiley

Journal of Computational Chemistry (311)

Abstract

AbstractNonbonded 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

Bibliography

Price, M. L. P., Ostrovsky, D., & Jorgensen, W. L. (2001). Gasâphase and liquidâstate properties of esters, nitriles, and nitro compounds with the OPLSâAA force field. Journal of Computational Chemistry, 22(13), 1340â1352. Portico.

Authors 3

Melissa L. P. Price (first)
Dennis Ostrovsky (additional)
William L. Jorgensen (additional)

References 48 Referenced 445

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Dates

Type	When
Created	22 years, 11 months ago (Aug. 25, 2002, 5:50 p.m.)
Deposited	1 year, 10 months ago (Sept. 28, 2023, 12:29 p.m.)
Indexed	3 days, 18 hours ago (Aug. 21, 2025, 1:01 p.m.)
Issued	24 years ago (July 31, 2001)
Published	24 years ago (July 31, 2001)
Published Online	24 years ago (July 31, 2001)
Published Print	23 years, 10 months ago (Oct. 1, 2001)

Funders 0

None

BibTeX

@article{Price_2001, title={Gas‐phase and liquid‐state properties of esters, nitriles, and nitro compounds with the OPLS‐AA force field}, volume={22}, ISSN={1096-987X}, url={http://dx.doi.org/10.1002/jcc.1092}, DOI={10.1002/jcc.1092}, number={13}, journal={Journal of Computational Chemistry}, publisher={Wiley}, author={Price, Melissa L. P. and Ostrovsky, Dennis and Jorgensen, William L.}, year={2001}, month=jul, pages={1340–1352} }

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