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Improved Description of Sulfur Charge Anisotropy in OPLS Force Fields. Model Development and Parameterization
The atomic point-charge model used in most molecular mechanics force fields does not represent well the electronic anisotropy that is featured in many directional non-covalent interactions. Sulfur participates in several types of such interactions with its lone pairs and σ-holes. The current study d...
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| Publicado no: | J Phys Chem B |
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| Main Authors: | , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2017
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5816952/ https://ncbi.nlm.nih.gov/pubmed/28627890 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jpcb.7b04233 |
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