OpenGBSA: molecular dynamics trajectories of anti-PD-1 antibody and OXA β-lactamase complexes

Molecular dynamics trajectories analysed in the manuscript "OpenGBSA: accelerating MM/GBSA calculations with GPUs in an OpenMM-native, multi-format analysis program" (Journal of Cheminformatics). anti_pd1_trajectories.zip: five anti-PD-1 antibody Fv–PD-1 complexes, two 100 ns replicas each (CHARMM36 jul2022, TIP3P, 0.15 M NaCl, 300 K, GROMACS 2025.2), with the cluster-imaged frames used for MM/GBSA and the Amber topologies of the reference calculation. oxa_trajectories.zip: nine OXA-family β-lactamase–ligand complexes, two replicas each (CHARMM36), with their GROMACS topologies and the force field. README.md describes every file. Derived results, configurations and analysis scripts are in the linked record doi:10.5281/zenodo.23796417.