The DOI matches its Crossref record; 1 of the 1 references it cites were found in a registry or an index.
Building Force Fields: An Automatic, Systematic, and Reproducible Approach
Open accessAbstract
The development of accurate molecular mechanics force fields is a significant challenge that must be addressed for the continued success of molecular simulation. We developed the ForceBalance method to automatically derive accurate force field parameters using flexible combinations of experimental and theoretical reference data. The method is demonstrated in the parametrization of two rigid water models, yielding new parameter sets (TIP3P-FB and TIP4P-FB) that accurately describe many physical properties of water.
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Citations
Cites
An Algorithm for Least-Squares Estimation of Nonlinear Parameters
Marquardt, D. W. (1963) · Journal of the Society for Industrial and Applied Mathematics · doi:10.1137/0111030 · Cited by 30,728
Cited by
OpenMM 7: Rapid development of high performance algorithms for molecular dynamics
Eastman, P., Swails, J., Chodera, J. D., McGibbon, R. T., Zhao, Y., Beauchamp, K. A., Wang, L.-P., Simmonett, A. C., Harrigan, M. P., Stern, C. D., et al. (2017) · PLOS Computational Biology · doi:10.1371/journal.pcbi.1005659 · Cited by 2,748
Self-citationLindorff-Larsen, K., & Kragelund, B. B. (2021) · Journal of Molecular Biology · doi:10.1016/j.jmb.2021.167196 · Cited by 85
Greener, J. G., & Jones, D. T. (2021) · PLOS ONE · doi:10.1371/journal.pone.0256990 · Cited by 29
Shukla, D., Martin, J., Morcos, F., & Potoyan, D. A. (2025) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.4c01774 · Cited by 4
Elder, L. H., & Onufriev, A. V. (2025) · The Journal of Physical Chemistry B · doi:10.1021/acs.jpcb.5c02263 · Cited by 2
Metadata
- Authors
- Wang, L.-P., Martinez, T. J., & Pande, V. S.
- Venue
- The Journal of Physical Chemistry Letters
- Publisher
- American Chemical Society (ACS)
- Published
- 2014-05-16
- Volume
- 5
- Issue
- 11
- Pages
- 1885-1891
- ISSN
- 1948-7185 (ISSN-L)
- OpenAlex
- W2039588355
- Cited by
- 559
- References
- 1
- FWCI
- 15.85
- Type
- journal article
- Language
- en
- Open access
- green
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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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