Molecular dynamics trajectories of an actinobacterial alpha/beta-hydrolase (UniProt A0A1C5JP75), IsPETase and human PAF-AH

Apo molecular dynamics trajectories (21 runs of 100 ns each, OpenMM 8.1.2, Amber ff14SB, TIP3P) of an uncharacterised alpha/beta-hydrolase from Micromonospora inositola (UniProt A0A1C5JP75; AlphaFold 3 model and ESMFold model, 3 runs each), of the PET hydrolase IsPETase (PDB 6EQE, 9 runs) and of human plasma platelet-activating factor acetylhydrolase (PDB 6M07, 6 runs). Each trajectory is an XTC file of 10,000 frames (one frame every 10 ps) that contains the protein only (hydrogens included, no water or ions). The protein topology (PDB) needed to read each trajectory is included. README_Zenodo.txt lists every file with its system, run number, replica number in the companion manuscript and hardware. Supplementary_File_S1.zip contains the input structures, scripts, docking results and per-replica analysis files that belong to these trajectories. The trajectories support the companion manuscript "Sequence Analysis, Structure Modelling, BHET Docking and Molecular Dynamics of an Actinobacterial alpha/beta-Hydrolase with a PET Hydrolase-Like Catalytic Triad in the Static Model" (in preparation). The AlphaFold 3 trajectories are derivatives of AlphaFold Server output and are subject to the AlphaFold Server Output Terms (non-commercial use only); the whole record is therefore licensed for non-commercial use.