Guidelines for Free-Energy Calculations Involving Charge Changes
Article Properties
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LanguageEnglish
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DOI (url)
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Publication Date2024/01/02
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Indian UGC (journal)
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Refrences40
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Drazen Petrov Institute for Molecular Modeling and Simulation, Department of Material Sciences and Process Engineering, University of Natural Resources and Life Sciences, Vienna, Vienna 1190, Austria ORCID
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Jan Walther Perthold Institute for Molecular Modeling and Simulation, Department of Material Sciences and Process Engineering, University of Natural Resources and Life Sciences, Vienna, Vienna 1190, Austria ORCID
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Chris Oostenbrink Institute for Molecular Modeling and Simulation, Department of Material Sciences and Process Engineering, University of Natural Resources and Life Sciences, Vienna, Vienna 1190, AustriaChristian Doppler Laboratory for Molecular Informatics in the Biosciences, University of Natural Resources and Life Sciences, Vienna, Vienna 1190, Austria ORCID
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Bert L. de Groot Computational Biomolecular Dynamics Group, Department of Theoretical and Computational Biophysics, Max Planck Institute for Multidisciplinary Sciences, Göttingen 37077, Germany ORCID
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Vytautas Gapsys Computational Biomolecular Dynamics Group, Department of Theoretical and Computational Biophysics, Max Planck Institute for Multidisciplinary Sciences, Göttingen 37077, GermanyComputational Chemistry, Janssen Research & Development, Janssen Pharmaceutica N. V., Turnhoutseweg 30, Beerse B-2340, Belgium ORCID
Cite
Petrov, Drazen, et al. “Guidelines for Free-Energy Calculations Involving Charge Changes”. Journal of Chemical Theory and Computation, vol. 20, no. 2, 2024, pp. 914-25, https://doi.org/10.1021/acs.jctc.3c00757.
Petrov, D., Perthold, J. W., Oostenbrink, C., de Groot, B. L., & Gapsys, V. (2024). Guidelines for Free-Energy Calculations Involving Charge Changes. Journal of Chemical Theory and Computation, 20(2), 914-925. https://doi.org/10.1021/acs.jctc.3c00757
Petrov, Drazen, Jan Walther Perthold, Chris Oostenbrink, Bert L. de Groot, and Vytautas Gapsys. “Guidelines for Free-Energy Calculations Involving Charge Changes”. Journal of Chemical Theory and Computation 20, no. 2 (2024): 914-25. https://doi.org/10.1021/acs.jctc.3c00757.
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Petrov D, Perthold JW, Oostenbrink C, de Groot BL, Gapsys V. Guidelines for Free-Energy Calculations Involving Charge Changes. Journal of Chemical Theory and Computation. 2024;20(2):914-25.
Journal Categories
Science
Chemistry
Science
Chemistry
Physical and theoretical chemistry
Science
Physics
Atomic physics
Constitution and properties of matter
Refrences
| Title | Journal | Journal Categories | Citations | Publication Date |
|---|---|---|---|---|
| 10.1007/978-1-4939-1465-4_9 | ||||
| 10.1007/978-94-015-7658-1_21 | ||||
Computation of methodology-independent single-ion solvation properties from molecular simulations. IV. Optimized Lennard-Jones interaction parameter sets for the alkali and halide ions in water | The Journal of Chemical Physics |
| 124 | 2011 |
Computation of methodology-independent ionic solvation free energies from molecular simulations. II. The hydration free energy of the sodium cation | The Journal of Chemical Physics |
| 163 | 2006 |
Computation of methodology-independent ionic solvation free energies from molecular simulations. I. The electrostatic potential in molecular liquids | The Journal of Chemical Physics |
| 125 | 2006 |