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

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: Diego E. Escalante, Courtney C. Aldrich, David M. Ferguson
Format: Article
Language:English
Published: MDPI AG 2022-04-01
Series:Molecules
Subjects:
Amber
force field
molecular mechanics
fluorinated
nucleoside
furanose
Online Access:https://www.mdpi.com/1420-3049/27/9/2616

Internet

https://www.mdpi.com/1420-3049/27/9/2616

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