Abstract
DNA demethylases play a crucial role in DNA repair mechanisms and have been linked to pathologies. AlkB enzyme and its human homolog AlkBH2 have been very intensively studied both experimentally and computationally. It is well known also that AlkB exhibits broader substrate specificity than AlkBH2. Applying MD and QM/MM methods here we focus on: i) on the differences between the dynamical properties and collective motions between both enzymes: ii) the different impact on the protein environment on the reaction mechanisms in AlkB and AlkBH2. The provided atomistic insight can be used in designing enzyme‐selective inhibitors and demonstrate the power of computational methods to complement experimental studies.This abstract is from the Experimental Biology 2019 Meeting. There is no full text article associated with this abstract published in The FASEB Journal.
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