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Deciphering Reaction Determinants of Altered-Activity CYP2D6 Variants by Well-Tempered Metadynamics Simulation and QM/MM Calculations

Charleen G. Don, Martin Smiesko. Deciphering Reaction Determinants of Altered-Activity CYP2D6 Variants by Well-Tempered Metadynamics Simulation and QM/MM Calculations. Journal of Chemical Information and Computer Sciences, 60(12):6642-6653, 2020. [doi]

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