The DOI matches its Crossref record; 1 of the 1 references it cites were found in a registry or an index.
Development of an Accurate and Robust Polarizable Molecular Mechanics Force Field from ab Initio Quantum Chemistry
Abstract
We have produced a polarizable force field for a series of small molecules, representative of functional groups found in organic and biochemical systems. We have used high-level ab initio results for fitting values of all the parameters except for the dispersion-term coefficient B in the − B / r 6 energy term, which, although obtained from comparison with experimental condensed-phase data, depended only on atomic number of the site in hand. Heats of vaporization and densities of the pure liquids, computed with molecular dynamics, agreed with experiment within ca. 0.5 kcal/mol and 5%, respectively.
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Cites
Computer Simulation of Liquids
Allen, M. P., & Tildesley, D. J. (2017) · doi:10.1093/oso/9780198803195.001.0001 · Cited by 20,945
Cited by
The Amber biomolecular simulation programs
Case, D. A., Cheatham, T. E., Darden, T., Gohlke, H., Luo, R., Merz, K. M., Onufriev, A., Simmerling, C., Wang, B., & Woods, R. J. (2005) · Journal of Computational Chemistry · doi:10.1002/jcc.20290 · Cited by 9,535
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
Jorgensen, W. L., & Tirado-Rives, J. (2005) · Proceedings of the National Academy of Sciences · doi:10.1073/pnas.0408037102 · Cited by 1,621
Current Status of the AMOEBA Polarizable Force Field
Ponder, J. W., Wu, C., Ren, P., Pande, V. S., Chodera, J. D., Schnieders, M. J., Haque, I., Mobley, D. L., Lambrecht, D. S., DiStasio, R. A., et al. (2010) · The Journal of Physical Chemistry B · doi:10.1021/jp910674d · Cited by 1,440
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Brunk, E., & Rothlisberger, U. (2015) · Chemical Reviews · doi:10.1021/cr500628b · Cited by 494
QM/MM Methods for Biological Systems
Senn, H. M., & Thiel, W. (2006) · Topics in Current Chemistry · doi:10.1007/128_2006_084 · Cited by 428
Hickey, A. L., & Rowley, C. N. (2014) · The Journal of Physical Chemistry A · doi:10.1021/jp502475e · Cited by 319
Classical Electrostatics for Biomolecular Simulations
Cisneros, G. A., Karttunen, M., Ren, P., & Sagui, C. (2014) · Chemical Reviews · doi:10.1021/cr300461d · Cited by 259
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
Metadata
- Authors
- Kaminski, G. A., Stern, H. A., Berne, B. J., & Friesner, R. A.
- Venue
- The Journal of Physical Chemistry A
- Publisher
- American Chemical Society (ACS)
- Published
- 2003-12-30
- Volume
- 108
- Issue
- 4
- Pages
- 621-627
- ISSN
- 1089-5639 (ISSN-L)
- 1520-5215
- OpenAlex
- W2010531790
- Cited by
- 230
- References
- 1
- FWCI
- 9.49
- Type
- journal article
- Language
- en
- Open access
- closed
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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.
