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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...

Deskribapen osoa

Gorde:
Xehetasun bibliografikoak
Argitaratua izan da:J Chem Theory Comput
Egile Nagusiak: Turupcu, Aysegul, Tirado-Rives, Julian, Jorgensen, William L.
Formatua: Artigo
Hizkuntza:Inglês
Argitaratua: 2020
Gaiak:
Sarrera elektronikoa: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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