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Polarizable Force Fields: History, Test Cases, and Prospects
Abstract
A consistent treatment of electrostatic energies is arguably the most important requirement for the realistic modeling of biological systems. An important part of electrostatic modeling is the ability to account for the polarizability of the simulated system. This can be done both macroscopically and microscopically, but the use of macroscopic models may lead to conceptual traps, which do not exist in the microscopic treatments. The present work describes the development of microscopic polarizable force fields starting with the introduction of these powerful tools and following some of the subsequent developments in the field. Special effort has been made to review a wide range of applications and emphasize cases when the use of polarizable force fields is important. Finally, a brief perspective is given on the future of this rapidly growing field.
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Citations
Cited by
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Allen, M. P., & Tildesley, D. J. (2017) · doi:10.1093/oso/9780198803195.001.0001 · Cited by 20,945
The Rosetta All-Atom Energy Function for Macromolecular Modeling and Design
Alford, R. F., Leaver-Fay, A., Jeliazkov, J. R., O’Meara, M. J., DiMaio, F. P., Park, H., Shapovalov, M. V., Renfrew, P. D., Mulligan, V. K., Kappel, K., et al. (2017) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.7b00125 · Cited by 1,532
Biomolecular simulation and modelling: status, progress and prospects
van der Kamp, M. W., Shaw, K. E., Woods, C. J., & Mulholland, A. J. (2008) · Journal of The Royal Society Interface · doi:10.1098/rsif.2008.0105.focus · Cited by 90
Suárez, D., Rayón, V. M., Díaz, N., & Valdés, H. (2011) · The Journal of Physical Chemistry A · doi:10.1021/jp205101z · Cited by 11
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Metadata
- Authors
- Warshel, A., Kato, M., & Pisliakov, A. V.
- Venue
- Journal of Chemical Theory and Computation
- Publisher
- American Chemical Society (ACS)
- Published
- 2007-09-25
- Volume
- 3
- Issue
- 6
- Pages
- 2034-2045
- ISSN
- 1549-9618 (ISSN-L)
- 1549-9626
- OpenAlex
- W2048094270
- Cited by
- 377
- References
- 0
- FWCI
- 16.09
- Type
- journal article
- Language
- en
- Open access
- closed
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- Warshel, A., Kato, M., & Pisliakov, A. V. (2007). Polarizable Force Fields: History, Test Cases, and Prospects. Journal of Chemical Theory and Computation. https://doi.org/10.1021/ct700127w
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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.
