Supporting Data for Manuscript "Unraveling Thermally Regulated Gating Mechanisms in TPT Pore-Partitioned MOF-74: A Computational Endeavor"

This dataset contains the supplementary computational data associated with the research article titled "Unraveling Thermally Regulated Gating Mechanisms in TPT Pore-Partitioned MOF-74: A Computational Endeavor" (currnetly under review). It encompasses trajectory files and calculated properties of TPT-X ligands in various modeling scenarios, providing insights into their dynamic behavior within the MOF-74 framework under different conditions.