QM/MM MD Simulations on the Origin of Donor/Acceptor Selectivity of Family GH51 α-L-Arabinofuranosidase-Catalyzed Hydrolysis and Transglycosylation Reactions
收藏Figshare2025-10-29 更新2026-04-28 收录
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https://figshare.com/articles/dataset/_b_QM_MM_MD_Simulations_on_the_Origin_of_Donor_Acceptor_Selectivity_of_Family_GH51_-L-Arabinofuranosidase-Catalyzed_Hydrolysis_and_Transglycosylation_Reactions_b_/28547744
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资源简介：
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
