Role of Enzyme and Active Site Conformational Dynamics in the Catalysis by α-Amylase Explored with QM/MM Molecular Dynamics
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DOI: 10.1021/acs.jcim.2c00691
Abstract: We assessed enzyme:substrate conformational dynamics and the rate-limiting glycosylation step of a human pancreatic α-amylase:maltopentose complex. Microsecond molecular dynamics simulations suggested that the distance of the catalytic Asp197 nucleophile to the anomeric carbon of the… read more here.
Keywords: buried glucoside; molecular dynamics; amylase; conformational dynamics ... See more keywords