Multiscale simulation of monoamine oxidase catalyzed decomposition of phenylethylamine analogs - Oanca, Gabriel; Stare, Jernej; Vianello, Robert; Mavri, Janez (European journal of pharmacology, 2017)
Keywords: Catalysis; Empirical valence bond; Models, Molecular; Molecular simulation; Monoamine oxidase; Monoamine Oxidase - metabolism; Neurotransmitters; Phenethylamines - metabolism; Phenylethylamine; QM/MM methodology; Molecular simulation; Neurotransmitters; Phenylethylamine; Monoamine oxidase; QM/MM methodology; Empirical valence bond