Q6: A comprehensive toolkit for empirical valence bond and related free energy calculations
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DOI: 10.1016/j.softx.2017.12.001
Abstract: Q Version 6, a comprehensive toolkit for empirical valence bond and related free energy calculations. read more here.
Keywords: related free; empirical valence; bond related; comprehensive toolkit ... See more keywords
Hydride Abstraction as the Rate-Limiting Step of the Irreversible Inhibition of Monoamine Oxidase B by Rasagiline and Selegiline: A Computational Empirical Valence Bond Study
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DOI: 10.3390/ijms21176151
Abstract: Monoamine oxidases (MAOs) catalyze the degradation of a very broad range of biogenic and dietary amines including many neurotransmitters in the brain, whose imbalance is extensively linked with the biochemical pathology of various neurological disorders,… read more here.
Keywords: empirical valence; limiting step; rasagiline selegiline; inhibition ... See more keywords