ListarQFA_Articles por tema "QM/MM method"
Mostrando ítems 1-2 de 2
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A QM/MM study on the origin of retro-aldolase activity of a catalytic antibody
The Royal Society of Chemistry (2021-04-26)The retro-aldolase mechanism of methodol catalysed by the catalytic antibody 33F12 is described based on the exploration of the free energy landscape obtained with QM/MM methods. The amino acids involved in the reaction ... -
Enzyme Promiscuity in Enolase Superfamily. Theoretical Study of o-Succinylbenzoate Synthase Using QM/MM Methods
American Chemical Society (2015)The promiscuous activity of the enzyme o-succinylbenzoate synthase (OSBS) from the actinobacteria Amycolatopsis is investigated by means of QM/MM methods, using both density functional theory and semiempirical Hamiltonians. ...