Implicit Ligand Sampling (ILS) Calculations for O₂ Partitioning in SoPIP2;1 and Mutant Variants

This dataset contains Implicit Ligand Sampling (ILS) calculations used to compute O₂ insertion free‑energy maps (ΔG_i) inside the central pore of wild‑type SoPIP2;1 and two mutant constructs (W79A/L200A and W79A/L75A/L200A). ILS was performed on eight 10‑ns segments derived from the last 80 ns of each 100‑ns equilibrium trajectory. These data support the insertion free‑energy maps and segment‑resolved uncertainties shown in the associated manuscript. These data correspond to the figures and analysis presented in Raeisi Najafi et al. (2026).