Source Data for the publication: "Binding pose depth modulates photoswitchable ligands' efficacy at the 5-HT2A receptor"

Zenodo (CERN European Organization for Nuclear Research)

Abstract

trans.frcmod and cis.frcmod contain the forcefield parameters for the trans and cis isomers, respectively. The .tar.xz files contain the first and last frames of all unbiased MD simulations (production), as well as the index, topology, and production mdp files.

Authors 7

1. Verena Weber Aachen

   Forschungszentrum Jülich · RWTH Aachen University

   Affiliation as printed

   Forschungszentrum Jülich

   RWTH Aachen University

2. Giacomo Salvadori

   Forschungszentrum Jülich

   Affiliation as printed

   Forschungszentrum Jülich

3. Federico Natale Aachen

   Forschungszentrum Jülich · RWTH Aachen University

   Affiliation as printed

   Forschungszentrum Jülich

   RWTH Aachen University

4. Hubert Gerwe

   University of Würzburg

   Affiliation as printed

   University of Würzburg

5. Michael W. Decker

   University of Würzburg

   Affiliation as printed

   University of Würzburg

6. Paolo Carloni

   Forschungszentrum Jülich

   Affiliation as printed

   Forschungszentrum Jülich

7. Giulia Rossetti Aachen

   Forschungszentrum Jülich · RWTH Aachen University

   Affiliation as printed

   Forschungszentrum Jülich

   RWTH Aachen University