Conformation- and Compound-Dependence of Ribose/2′-Deoxyribose Discrimination in Pyrimidine-Nucleoside Phosphorylase from Bacillus subtilis: A Four-Structure Molecular Dynamics Study

Production MD trajectories (156 runs = 4 conformational states x 13 ligands x 3 replicates, 100 ns each, 15.6 microseconds cumulative) of Bacillus subtilis pyrimidine nucleoside phosphorylase with purine-like ribose/2'-deoxyribose probes and inhibitors. Solvent-stripped and periodic-boundary-corrected (protein + ligand + neutralising ions), with matching frame-0 reference topologies. Deposited to support independent verification of the associated ACS Omega manuscript (transferred from J. Chem. Inf. Model. ci-2026-01778h). Force field: AMBER ff14SB / TIP3P / GAFF2, GROMACS. See README_deposit.md for full provenance and file layout.