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Deriving a Polarizable Force Field for Biomolecular Building Blocks with Minimal Empirical Calibration
[Image: see text] Force field parametrization involves a complex set of linked optimization problems, with the goal of describing complex molecular interactions by using simple classical potential-energy functions that model Coulomb interactions, dispersion, and exchange repulsion. These functions c...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical
Society
2020
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7061328/ https://www.ncbi.nlm.nih.gov/pubmed/32073849 http://dx.doi.org/10.1021/acs.jpcb.9b10903 |