Explicit Ligand Sampling (ELS) Simulations for Gas Permeation Through SoPIP2;1 and Engineered Aquaporins

This dataset contains Explicit Ligand Sampling (ELS; flooding) simulations of O₂ and CO₂ diffusion through the central pore of Spinach PIP2;1 (SoPIP2;1) and three mutant constructs (W79A/L200A, W79A/L75A, W79A/L75A/L200A). These simulations were used to compute free‑energy profiles and assess the structural determinants of gas permeability. WT simulations were 600 ns, and mutant simulations were 200 ns. The dataset includes structure files, raw and aligned trajectories, and analysis scripts. These data correspond to the figures and analysis presented in Raeisi Najafi et al. (2026).