V600E biases the BRAF kinase domain toward an activation-compatible conformational ensemble through long-range dynamic rewiring

This dataset contains twelve molecular dynamics (MD) simulation trajectory files (XTC format) generated in our study. Six trajectories correspond to the wild‑type system (WT-md1.xtc, WT-md2.xtc, WT-md3.xtc, WT-md1.tpr, WT-md2.tpr, WT-md3.tpr), and the other six correspond to the V600E mutant system (V600E-md1.xtc, V600E-md2.xtc, V600E-md3.xtc, V600E-md1.tpr, V600E-md2.tpr, V600E-md3.tpr). The MD simulations were performed using GROMACS. The trajectories and their corresponding input run files are provided as supporting data to facilitate the reproduction of our analyses and to enable further investigations by the research community. File list: WT-md1.xtc, WT-md2.xtc, WT-md3.xtc – three independent replicas of the wild‑type system (trajectories)WT-md1.tpr, WT-md2.tpr, WT-md3.tpr – corresponding GROMACS run input files for the wild‑type system V600E-md1.xtc, V600E-md2.xtc, V600E-md3.xtc – three independent replicas of the V600E mutant system (trajectories)V600E-md1.tpr, V600E-md2.tpr, V600E-md3.tpr – corresponding GROMACS run input files for the V600E mutant system