Microscopic Insights into Ligand Escape Pathway and Energetics in Leucine-Isoleucine-Valine Binding Protein

This dataset accompanies the study “Microscopic Insights into Ligand Escape Pathway and Energetics in Leucine-Isoleucine-Valine Binding Protein” and comprises atomistic molecular dynamics trajectories generated using unbiased simulations and well-tempered metadynamics. The simulations capture ligand binding and escape events in the leucine-isoleucine-valine binding protein, providing detailed conformational information along the escape pathway. The deposited trajectories enable independent analyses in the future. In addition, representative conformations can be extracted for visualization, comparison with experiments, or use as starting points for further enhanced-sampling or extended simulations. This dataset is intended to support reproducibility, methodological benchmarking, and future computational studies.