Structure-function-dynamics study of malate dehydrogenase from the deep-sea bacterium Thermaerobacter marianensis explains its pressure-dependent behaviour.

These data accompany the manuscript “Structure-function-dynamics study of malate dehydrogenase from thedeep-sea bacterium Thermaerobacter marianensis explains its pressure-dependent behaviour.” The ZIP archive is organized by system (T. marianensis and C. aurantiacus) and by simulation pressure condition (0.1, 150, and 350 MPa). Each system directory contains the following subdirectories: md_0.1MPa, md_150MPa, and md_350MPa — Unrestrained molecular dynamics (MD) trajectories in GROMACS .xtc format, with protein coordinates saved every 100 ps. All simulations were initiated from the corresponding crystal structures (PDB IDs: 7AOB and 4CL3). meta_0.1MPa, meta_150MPa, and meta_350MPa — Metadynamics simulation outputs for the respective pressure conditions. Each directory contains the free-energy surface file fes_A.dat and the corresponding HILLS file used for free-energy reconstruction.