Dataset: Energetics and Exchange of Xenon and Water in a Prototypic Cryptophane-A Biosensor Structure

metadynamics: The .xyz trajectories of the six MTD runs that produced the Xe dissociation event, and an example input file. Detailed input parameters can be found in the article and the ESI therein. Snapshot interval is 0.1 ps. molecular_dynamics: The .xyz trajectories of the MD runs and an example input file. Detailed input parameters can be found in the article and the ESI therein. Each simulation is initialised from the GFN2 geometry-optimised structure (the first snapshot). Snapshot interval is 0.1 ps. polarisability_volumes: Input and output files of the quantum-chemical polarisability volume calculations of Xe, H2O, and prototypic CrA.