Visualitzant per matèria "Molecular dynamics simulations"
Ara mostrant els elements 1-3 de 3
-
Comparison of two peroxidases with high potential for biotechnology applications – HRP vs. APEX2
(Computational and structural biotechnology journal. 2024,23:742-751, 2024-01-12)Peroxidases are essential elements in many biotechnological applications. An especially interesting concept involves split enzymes, where the enzyme is separated into two smaller and inactive proteins ... -
Protein flexibility drives sugar rotation and high substrate promiscuity in a GDP-sugar 4-epimerase
(Research Network of Computational and Structural Biotechnology 2025, 27, 2375-2385, 2025)UDP-galactose 4-epimerases (Gal4Es) catalyze the inversion of the 4-hydroxyl configuration of a sugar moiety from an NDP-sugar through a three-step process: oxidation, rotation and reduction. Despite ... -
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 ...