Refinement of the Drude Polarizable Force Field for Hexose Monosaccharides: Capturing Ring Conformational Dynamics with Enhanced Accuracy.
Journal
Journal of chemical theory and computation
ISSN: 1549-9626
Titre abrégé: J Chem Theory Comput
Pays: United States
ID NLM: 101232704
Informations de publication
Date de publication:
09 Oct 2024
09 Oct 2024
Historique:
medline:
9
10
2024
pubmed:
9
10
2024
entrez:
9
10
2024
Statut:
aheadofprint
Résumé
We present a revised version of the Drude polarizable carbohydrate force field (FF), focusing on refining the ring and exocyclic torsional parameters for hexopyranose monosaccharides. This refinement addresses the previously observed discrepancies between calculated and experimental NMR
Identifiants
pubmed: 39383338
doi: 10.1021/acs.jctc.4c00656
doi:
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM