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Substrate distortion in the Michaelis complex of Bacillus 1,3–1,4-β-glucanase: insight from first principles molecular dynamics simulations
(Journal of Biological Chemistry. Vol.281, n.3 (2006), p.1432–1441, 2006-01)The structure and dynamics of the enzyme-substrate complex of Bacillus 1,3–1,4-β-glucanase, one of the most active glycoside hydrolases, is investigated by means of Car-Parrinello molecular dynamics ...