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FFParam: Standalone Package for CHARMM Additive and Drude Polarizable Force Field Parametrization of Small Molecules
Accurate force-field (FF) parameters are key to reliable prediction of properties obtained from molecular modeling (MM) and molecular dynamics (MD) simulations. With ever-widening applicability of MD simulations, robust parameters need to be generated for a wider range of chemical species. The CHARM...
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| Publicado no: | J Comput Chem |
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| Main Authors: | , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2019
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7323454/ https://ncbi.nlm.nih.gov/pubmed/31886576 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/jcc.26138 |
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