<b>QM/MM MD Simulations on the Origin of Donor/Acceptor Selectivity of Family GH51 α-L-Arabinofuranosidase-Catalyzed Hydrolysis and Transglycosylation Reactions</b>
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This dataset accompanies the paper: " QM/MM MD Simulations on the Origin of Donor/Acceptor Selectivity of Family GH51 α-L-Arabinofuranosidase-catalyzed Hydrolysis and Transglycosylation Reactions". It contains sample CHARMM input and output files, and topologies required for QM/MM MD and QM/MM umbrella sampling simulation of hydrolysis and transglycosylation reactions in a GH51 α-L-arabinofuranosidase.
创建时间：
2025-10-29
