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The effects of different protonation states of the hydroxamic acid (HA) inhibitors against the class I histone deacetylase enzymes (HDACs) have been studied using the state of the art quantum polarized ligand docking (QPLD) and molecular mechanics-generalized Born surface area (MM-GBSA) approaches. The binding modes of the inhibitors and their inter-molecular interactions with class I HDACs, in response...
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