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Hydration Free Energies in the FreeSolv Database Calculated with Polarized Iterative Hirshfeld Charges
Computer simulations of bio-molecular systems often use force fields, which are combinations of simple empirical atom-based functions to describe the molecular interactions. Even though polarizable force fields give a more detailed description of intermolecular interactions, nonpolarizable force fie...
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| Publicado en: | J Chem Inf Model |
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| Autores principales: | , , , , , |
| Formato: | Artigo |
| Lenguaje: | Inglês |
| Publicado: |
2018
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| Materias: | |
| Acceso en línea: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6195221/ https://ncbi.nlm.nih.gov/pubmed/30125107 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jcim.8b00180 |
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