Structure-Guided Engineering of a Multifunctional Glycosidase for Exclusive High-Yield Production of Ginsenoside F1 from Panax notoginseng - Simulation Files for the C-20 Glucosyl Group in Ginsenoside G-Rg1

This dataset contains the molecular docking and molecular dynamics (MD) simulation data generated for the study entitled "Structure-Guided Engineering of a Multifunctional Glycosidase for Exclusive High-Yield Production of Ginsenoside F1 from Panax notoginseng", investigating the catalytic positioning failure of the C-20 glucosyl group in ginsenoside G-Rg1 within wild-type (WT) and engineered DUase β-glucosidases. The simulations investigate the binding dynamics and conformational changes of the wild-type (WT) β-glucosidase BgDU (glycoside hydrolase family 3, GH3) and its DUase mutant in complex with substrate G-Rg1(C20) over 50-nanosecond (ns) production runs. Two independent simulations were performed: 1.WT enzyme + G-Rg1 substrate (C20) 2.DUase mutant + G-Rg1 substrate (C20) The data is organized into two main folders for clarity: 1.Docking Structure: Contains coordinate files in PDB format derived from computational modeling and database sources for molecular docking. 2.MD Structure: Contains coordinate files in PDB format sampled at key time points during the 50 ns production runs. Files represent snapshots at 0 ns, 10 ns, 20 ns, 30 ns, 40 ns, and 50 ns for each simulated system.