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Cited by 270

The DOI matches its Crossref record; 17 of the 17 references it cites were found in a registry or an index.

Fluctuating Charge, Polarizable Dipole, and Combined Models: Parameterization from ab Initio Quantum Chemistry

Stern, Harry A., Kaminski, George A., Banks, Jay L., Zhou, Ruhong, Berne, B. J., Friesner, Richard A.·1999·The Journal of Physical Chemistry B
DOI 10.1021/jp984498r
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Abstract

We performed studies of fluctuating charge, fluctuating dipole, and combined models for substituted benzenes and concluded that dipoles are necessary to avoid errors in important cases. Force fields incorporating fluctuating dipoles for alanine, serine, and phenylalanine were developed that accurately reproduce both relative conformational energies and cooperative many-body energies as given by ab initio quantum chemical calculations. The polarization model was fit to quantum chemical calculations of changes in the electrostatic potential (ESP) induced by applied perturbations. The electrostatic model was completed by adding fixed charges fit to the zero-field quantum chemical ESP. All intramolecular and Lennard−Jones parameters, and some torsional parameters, were taken from the OPLS-AA force field of Jorgensen and co-workers. Key torsional parameters were refit to quantum chemical structures and energies.

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Metadata

Authors
Stern, H. A., Kaminski, G. A., Banks, J. L., Zhou, R., Berne, B. J., & Friesner, R. A.
Venue
The Journal of Physical Chemistry B
Publisher
American Chemical Society (ACS)
Published
1999-05-13
Volume
103
Issue
22
Pages
4730-4737
ISSN
  • 1520-5207 (ISSN-L)
  • 1520-6106
DOI
10.1021/jp984498r
OpenAlex
W1977095916
Cited by
270
References
17
FWCI
6.96
Type
journal article
Language
en
Open access
closed

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Bibliographic data: Semantic Scholar, OpenAlex, Crossref.

Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).

Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.