ListarQFA_Articles por tema "Density functional theory (DFT) methods"
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QM/MM Study of L-Lactate Oxidation by Flavocytochrome b2
Royal Society of Chemistry (2016-05-18)In this work, we have performed molecular dynamics simulations using a hybrid Quantum Mechanics/Molecular Mechanics (QM/MM) scheme to study the mechanism of L-lactate oxidation by flavocytochrome b2 (Fcb2). Our results ...