Data from "Unraveling the link between thermal adaptation and latent allostery in malate dehydrogenase from Methanococcales"

These data accompany the manuscript “Unraveling the link between thermal adaptation and latent allostery in malate dehydrogenase from Methanococcales.” The ZIP archive is organized by system—wild type (WT) and mutants C7 and C7GP—and by simulation temperature. Each system directory contains: md — Unrestrained MD trajectories (GROMACS .xtc), with protein coordinates saved every 100 ps. Subdirectories named meta_min contain runs initiated from structures extracted from the metadynamics simulations; all other runs start from reference models (WT and C7 from crystal structures, C7GP from an AlphaFold model). meta — Metadynamics outputs: the free-energy profile fes_A.dat and the corresponding HILLS file.