Molecular dynamics trajectories of OLPVR1 calcium inhibition and ion binding

This dataset contains molecular dynamics trajectories supporting the study of calcium-dependent inhibition in the viral channelrhodopsin OLPVR1. The simulations include OLPVR1 in ground, calcium-bound illuminated, and calcium-blocked states, as well as candidate-site simulations testing water, Ca²⁺, and Na⁺ occupancy at the proposed site B. The trajectories were generated with GROMACS 2022 using the CHARMM36m force field, TIP3P water model, and a multi-site Ca²⁺ model, and were used to evaluate ion stability, site A destabilization, E44 fluctuations, and membrane embedding.