Published April 1, 2025 | Version v1
Dataset Open

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

Authors/Creators

  • 1. ROR icon Universidad Autónoma de Madrid
  • 2. ROR icon University of Groningen
  • 3. ROR icon University of Siena
  • 4. ROR icon Heinrich Heine University Düsseldorf
  • 5. Interdisciplinary Center for Scientific Computing IWR

Description

inputs folder
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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
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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
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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

Files

MD_dynamics_data.zip

Files (12.7 MB)

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md5:9eef9a7593c6b26ccf75f0ccc8dbcaff
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