Structure-based modeling of Caligus rogercresseyi innexin-2 reveals a conserved intersubunit pocket targeted by hemichannel inhibitors

This dataset contains the structural and computational data generated for the characterization of the Caligus rogercresseyi innexin-2 hemichannel and its interaction with boldine and mefloquine. It includes structural models, docking results, molecular dynamics simulation data. To reduce repository size and standardize trajectory sampling, trajectories originally containing approximately 5,000 frames were uniformly subsampled using a temporal stride of 5 prior to further processing, resulting in 1,000-frame trajectories. Trajectories originally containing 1,000 frames were retained without temporal subsampling.