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
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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Cites
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Self-citationApplequist, J., Carl, J. R., & Fung, K.-K. (1972) · Journal of the American Chemical Society · doi:10.1021/ja00764a010 · Cited by 905
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QM/MM Methods for Biomolecular Systems
Senn, H. M., & Thiel, W. (2009) · Angewandte Chemie International Edition · doi:10.1002/anie.200802019 · Cited by 2,684
Force Fields for Protein Simulations
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Development and current status of the CHARMM force field for nucleic acids
MacKerell, A. D., Banavali, N., & Foloppe, N. (2000) · Biopolymers · doi:10.1002/1097-0282(2000)56:4<257::aid-bip10029>3.0.co;2-w · Cited by 1,077
Lemkul, J. A., Huang, J., Roux, B., & MacKerell, A. D. (2016) · Chemical Reviews · doi:10.1021/acs.chemrev.5b00505 · Cited by 623
Theoretical Methods for the Description of the Solvent Effect in Biomolecular Systems
Orozco, M., & Luque, F. J. (2000) · Chemical Reviews · doi:10.1021/cr990052a · Cited by 622
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
- OpenAlex
- W1977095916
- Cited by
- 270
- References
- 17
- FWCI
- 6.96
- Type
- journal article
- Language
- en
- Open access
- closed
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- Stern, H. A., Kaminski, G. A., Banks, J. L., Zhou, R., Berne, B. J., & Friesner, R. A. (1999). Fluctuating Charge, Polarizable Dipole, and Combined Models: Parameterization from ab Initio Quantum Chemistry. The Journal of Physical Chemistry B. https://doi.org/10.1021/jp984498r
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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