Article ID Journal Published Year Pages File Type
6877753 Journal of Molecular Graphics and Modelling 2013 10 Pages PDF
Abstract

- Neutral hydroxamic acids (HAs) are energetically favorable for class I HDACs.
- Classical tautomers of HAs exhibit monodentate coordination with the zinc metal.
- MM-GBSA calculation breaks down for deprotonated states of HAs.
Keywords
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
Preview
Quantum polarized ligand docking investigation to understand the significance of protonation states in histone deacetylase inhibitors
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