Polarizable continuum models provide an effective electrostatic embedding model for fragment-based chemical shift prediction in challenging systems

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Détails bibliographiques
Publié dans:Journal of computational chemistry. - 1984. - 41(2020), 26 vom: 05. Okt., Seite 2251-2265
Auteur principal: Unzueta, Pablo A (Auteur)
Autres auteurs: Beran, Gregory J O
Format: Article en ligne
Langue:English
Publié: 2020
Accès à la collection:Journal of computational chemistry
Sujets:Journal Article Research Support, N.I.H., Extramural Research Support, Non-U.S. Gov't Research Support, U.S. Gov't, Non-P.H.S. biomolecules, density functional theory fragment methods molecular crystals nuclear magnetic resonance chemical shifts Proteins