Data of Computational Design of an Improved Photoswitchable Psychedelic Based on Light Absorption, Membrane Permeation and Protein Binding

inputs folder--------------------------- Restart (coordinates) and parameters files for lsd and the cis and transisomers of compounds 1 and 34 Dynamic input files for the full protocol of minimization, heating and production mmgbsa folder--------------------------- Ligand/protin binding free energies and per-residue decomposition contributions forlsd and the cis and trans isomers of compounds 1 and 34 umbrella folder--------------------------- Input example of a window for umbrella sampling simulations and Potential of Mean Forceprofiles for the cis and trans isomers of compounds 1 and 34