Data of Computational Design of an Improved Photoswitchable Psychedelic Based on Light Absorption, Membrane Permeation and Protein Binding
Abstract
inputs folder --------------------------- Restart (coordinates) and parameters files for lsd and the cis and trans isomers 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 for lsd 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 Force profiles for the cis and trans isomers of compounds 1 and 34
Topics & conditions
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