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General Model for Treating Short-Range Electrostatic Penetration in a Molecular Mechanics Force Field
[Image: see text] Classical molecular mechanics force fields typically model interatomic electrostatic interactions with point charges or multipole expansions, which can fail for atoms in close contact due to the lack of a description of penetration effects between their electron clouds. These short...
Gardado en:
| Publicado en: | J Chem Theory Comput |
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| Main Authors: | , , , , , , , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado: |
American
Chemical Society
2015
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| Acceso en liña: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4570253/ https://ncbi.nlm.nih.gov/pubmed/26413036 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.5b00267 |
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