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Further Optimization and Validation of the Classical Drude Polarizable Protein Force Field
The CHARMM Drude-2013 polarizable force field (FF) was developed to include the explicit treatment of induced electronic polarizability, resulting in a more accurate description of the electrostatic interactions in molecular dynamics (MD) simulations. While the Drude-2013 protein FF has shown succes...
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| Publicado en: | J Chem Theory Comput |
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| Autores principales: | , , , , , , |
| Formato: | Artigo |
| Lenguaje: | Inglês |
| Publicado: |
2020
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| Materias: | |
| Acceso en línea: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7306265/ https://ncbi.nlm.nih.gov/pubmed/32282198 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.0c00057 |
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