GO19 glyphosate oxidoreductase: structural models, docking, molecular dynamics inputs, analysis outputs and scripts

Data, input files and scripts supporting Angel-Lerma et al. (2026), Structural and evolutionary basis of glyphosate specificity in a naturally occurring glyphosate oxidoreductase, Frontiers in Chemical Biology 5:1996804. Includes AlphaFold 3 models, GNINA docking inputs and poses, glyphosate parameters, GROMACS/AMBER inputs for the wild-type, R53A, R272L and R53A/R272L systems, per-replicate MD analysis outputs, MM-GBSA results, and phylogenetic and conservation data.