Parameterization and Application of the General Amber Force Field to Model Fluoro Substituted Furanose Moieties and Nucleosides

Molecular mechanics force field calculations have historically shown significant limitations in modeling the energetic and conformational interconversions of highly substituted furanose rings. This is primarily due to the gauche effect that is not easily captured using pairwise energy potentials. In...

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Bibliographic Details
Main Authors: Aldrich, C.C (Author), Escalante, D.E (Author), Ferguson, D.M (Author)
Format: Article
Language:English
Published: MDPI 2022
Subjects:
NMR
Online Access:View Fulltext in Publisher