The DOI matches its Crossref record; 10 of the 10 references it cites were found in a registry or an index.
Avoiding singularities and numerical instabilities in free energy calculations based on molecular simulations
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Citations
Cites
CHARMM: A program for macromolecular energy, minimization, and dynamics calculations
Brooks, B. R., Bruccoleri, R. E., Olafson, B. D., States, D. J., Swaminathan, S., & Karplus, M. (1983) · Journal of Computational Chemistry · doi:10.1002/jcc.540040211 · Cited by 14,944
Statistical Mechanics of Fluid Mixtures
Kirkwood, J. G. (1935) · The Journal of Chemical Physics · doi:10.1063/1.1749657 · Cited by 3,454
Free energy calculations: a breakthrough for modeling organic chemistry in solution
Jorgensen, W. L. (1989) · Accounts of Chemical Research · doi:10.1021/ar00161a004 · Cited by 634
Protein folding by restrained energy minimization and molecular dynamics
Levitt, M. (1983) · Journal of Molecular Biology · doi:10.1016/s0022-2836(83)80129-6 · Cited by 363
MEZEI, M., & BEVERIDGE, D. L. (1986) · Annals of the New York Academy of Sciences · doi:10.1111/j.1749-6632.1986.tb20933.x · Cited by 356
Thermodynamics of cavity formation in water. A molecular dynamics study
Postma, J. P. M., Berendsen, H. J. C., & Haak, J. R. (1982) · Faraday Symposia of the Chemical Society · doi:10.1039/fs9821700055 · Cited by 253
Dynamics and design of enzymes and inhibitors
Wong, C. F., & McCammon, J. A. (1986) · Journal of the American Chemical Society · doi:10.1021/ja00273a048 · Cited by 249
Free energy perturbation calculations on binding and catalysis after mutating Asn 155 in subtilisin
Rao, S. N., Singh, U. C., Bash, P. A., & Kollman, P. A. (1987) · Nature · doi:10.1038/328551a0 · Cited by 229
Jorgensen, W. L., Blake, J. F., & Buckner, J. K. (1989) · Chemical Physics · doi:10.1016/0301-0104(89)80004-7 · Cited by 190
Free energy of sickling: A simulation analysis.
Kuczera, K., Gao, J., Tidor, B., & Karplus, M. (1990) · Proceedings of the National Academy of Sciences · doi:10.1073/pnas.87.21.8481 · Cited by 54
Cited by
GROMACS: Fast, flexible, and free
Van Der Spoel, D., Lindahl, E., Hess, B., Groenhof, G., Mark, A. E., & Berendsen, H. J. C. (2005) · Journal of Computational Chemistry · doi:10.1002/jcc.20291 · Cited by 19,182
Self-citationCHARMM: The biomolecular simulation program
Brooks, B. R., Brooks, C. L., Mackerell, A. D., Nilsson, L., Petrella, R. J., Roux, B., Won, Y., Archontis, G., Bartels, C., Boresch, S., et al. (2009) · Journal of Computational Chemistry · doi:10.1002/jcc.21287 · Cited by 8,939
An Automated Force Field Topology Builder (ATB) and Repository: Version 1.0
Malde, A. K., Zuo, L., Breeze, M., Stroet, M., Poger, D., Nair, P. C., Oostenbrink, C., & Mark, A. E. (2011) · Journal of Chemical Theory and Computation · doi:10.1021/ct200196m · Cited by 1,872
Self-citationAn improved GROMOS96 force field for aliphatic hydrocarbons in the condensed phase
Schuler, L. D., Daura, X., & van Gunsteren, W. F. (2001) · Journal of Computational Chemistry · doi:10.1002/jcc.1078 · Cited by 907
Self-citationLi, P., Roberts, B. P., Chakravorty, D. K., & Merz, K. M. (2013) · Journal of Chemical Theory and Computation · doi:10.1021/ct400146w · Cited by 785
Metadata
- Authors
- Beutler, T. C., Mark, A. E., van Schaik, R. C., Gerber, P. R., & van Gunsteren, W. F.
- Venue
- Chemical Physics Letters
- Publisher
- Elsevier BV
- Published
- 1994-06
- Volume
- 222
- Issue
- 6
- Pages
- 529-539
- ISSN
- 0009-2614 (ISSN-L)
- OpenAlex
- W2155554859
- Cited by
- 1,148
- References
- 10
- FWCI
- 5.32
- Type
- journal article
- Language
- en
- Open access
- closed
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Registry, retraction, Cites and statistics results are computed, not judged, with one exception: a printed reference that no index lists is read once by a model before it counts as a citation error. Claims are extracted by a model and kept only when their quote appears verbatim in the text; each cited source is then checked, with a model’s help, for whether it says what the claim relies on. Those verdicts can be wrong — read the claim’s quote and the cited source before relying on one.
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How to cite
Cite CoChat for the checks on this page, and the paper for its own findings.
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- CoChat. (2026). Citation check: Avoiding singularities and numerical instabilities in free energy calculations based on molecular simulations. https://app.cochat.ai/papers/10.1016/0009-2614(94)00397-1
- The paper
- Beutler, T. C., Mark, A. E., van Schaik, R. C., Gerber, P. R., & van Gunsteren, W. F. (1994). Avoiding singularities and numerical instabilities in free energy calculations based on molecular simulations. Chemical Physics Letters. https://doi.org/10.1016/0009-2614(94)00397-1
Data sources
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.
