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Advanced electrostatic model for monovalent ions based on ab initio energy decomposition
Ions play important roles in the structures and functions of biomolecules. In biomolecular simulations, ions either directly interact with biomolecules or provide an ionic environment that influences electrostatic interactions of solutes. The AMOEBA+ water model has demonstrated significant advancem...
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| Publicado no: | J Chem Inf Model |
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| Main Authors: | , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2021
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC8323402/ https://ncbi.nlm.nih.gov/pubmed/34096706 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jcim.1c00426 |
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