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Explicit Representation of Cation-π Interactions in Force Fields with 1/r(4) Non-bonded Terms
The binding energies for cation-π complexation are underestimated by traditional fixed-charge force fields owing to their lack of explicit treatment of ion-induced dipole interactions. To address this deficiency, explicit treatment of cation-π interactions has been introduced into the OPLS-AA force...
Gardado en:
| Publicado en: | J Chem Theory Comput |
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| Main Authors: | , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado: |
2020
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| Assuntos: | |
| Acceso en liña: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7935430/ https://ncbi.nlm.nih.gov/pubmed/33048555 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.0c00847 |
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