Development and Testing of Force Field Parameters for Phenylalanine and Tyrosine Derivatives

Development and Testing of Force Field Parameters for Phenylalanine and Tyrosine Derivatives

Theoretical analyses are valuable for the exploration of the effects of unnatural amino acids on enzyme functions; however, many necessary parameters for unnatural amino acids remain lacking. In this study, we developed and tested force field parameters compatible with Amber ff14SB for 18 phenylalan...

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Bibliographic Details
Main Authors: Xiaowen Wang, Wenjin Li
Format: Article
Language:English
Published: Frontiers Media S.A. 2020-12-01
Series:Frontiers in Molecular Biosciences
Subjects:
unnatural amino acids
charge parameters
Amber ff14SB
relative energy
molecular dynamics
MM/PBSA
Online Access:https://www.frontiersin.org/articles/10.3389/fmolb.2020.608931/full

Internet

https://www.frontiersin.org/articles/10.3389/fmolb.2020.608931/full

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