Published September 21, 2023
| Version v1
Dataset
Open
Unexpected single ligand occupancy and negative cooperativity in the SARS-CoV-2 Main protease
Authors/Creators
- 1. RWTH Aachen University Aachen, Nordrhein-Westfalen, DE 52056
- 2. Elettra Sincrotrone Trieste SCpA Trieste, Friuli-Venezia Giulia, IT 34149
- 3. Forschungszentrum Julich GmbH Julich, DE 52428
- 4. Fraunhofer-Institute for Translational Medicine and Pharmacology ITMP Drug Discovery Research ScreeningPort Hamburg, Hamburg, DE 22525
- 5. Rheinisch Westfalische Technische Hochschule Aachen, Institute of Organic Chemistry Landoltweg 1 Aachen, DE 52056
- 6. Istituto Italiano di Tecnologia, Atomistic simulations Italian Institute of Technology, Via Melen 83 Genova Genova, Liquria, IT 16152
- 7. Elettra – Sincrotrone Trieste, Hard X-Ray Diffraction Beamline S.S. 14 Km163.5 in Area Science Park Basovizza, Trieste, IT 34149
- 8. Vietnam National University University of Science, Key Laboratory for Multiscale Simulation of Complex Systems 334 Nguyen Trai street, Thanh Xuan Hanoi, VN 100000
- 9. University of Geneva School of Pharmaceutical Sciences Geneve, GE, CH 1211
- 10. Uniklinik RWTH Aachen Aachen, Nordrhein-Westfalen, DE 52074
- 11. Rheinisch Westfalische Technische Hochschule Aachen Institut fuer Organische Chemie Aachen, DE 52056
- 12. Fraunhofer Institute for Translational Medicine and Pharmacology (ITMP) Schnackenburgallee 114 Fraunhofer Cluster of Excellence for Immune mediated diseases (CIMD) Theodor Stern Kai 7Frankfurt, Germany Hamburg, Hessen, DE 22525
- 13. Institute for Advanced Simulations IAS-5, Computational Biomedicine Wilhelm-Johnen-Straße Building 16.15 Room 3010 Forschungszentrum Jülich Jülich, DE D-52425
- 14. Elettra Sincrotrone Trieste, Structural Biology Laboratory SS14 km163,5 in Area Science Park Trieste , Outside U.S. & Canada, IT 34149
- 15. Forschungszentrum Julich Julich Supercomputing Centre Wilhelm-Johnen-Straße Juelich, DE 52425
Description
This directory contains files for the project:
Unexpected single ligand occupancy and negative cooperativity in the SARS-CoV-2 Main protease
Authors: Simone Albani, Elisa Costanzi, Gia Linh Hoang, Maria Kuzikov, Marcus Frings, Narjes Ansari, Nicola Demitri, The Toan Nguyen, Valerio Rizzi, Jörg Bernhard Schulz, Carsten Bolm, Andrea Zaliani, Paolo Carloni, Paola Storici, Giulia Rossetti
Preprint DOI:10.26434/chemrxiv-2023-n1x1n
Three sets of simulations were performed. This directory contains input files for simulations of three systems,
and link to scripts for water analysis.
Files
6W63_params.zip
Files
(78.3 MB)
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