Tunneling Group repository
Published April 10, 2026 | Version v1
Dataset Open

Pre-reactive organisation and hydration-coupled processing of the TLR8 Z-loop cleavage - DATASET

Authors/Creators

  • 1. Tunneling Group, Biotechnology Centre, Silesian University of Technology, Gliwice, Poland
  • 2. Department of Organic Chemistry, Bioorganic Chemistry and Biotechnology, Faculty of Chemistry, Silesian University of Technology, Gliwice, Poland
  • 3. Max Planck Institute for Dynamics of Complex Technical Systems, Magdeburg, Germany
  • 4. Institute of Organic Chemistry and Biochemistry, Czech Academy of Sciences, Prague, Czech Republic
  • 5. Faculty of Science, Charles University, Prague, Czech Republic
  • 6. Jerzy Haber Institute of Catalysis and Surface Chemistry, Polish Academy of Sciences

Description

The dataset comprises:
i) AlphaFold-Multimer predictions for TLR8LRR-furin complex
ii) The optimised structures of QM cluster models for reactant (RE), intermediate1-3 (INT1-INT3), product (PROD) and TS1-TS4 using BP-86/def2-TZVPD/COSMO-RS εr=78
iii) The optimised structures of QM/MM model for RE, INT1-INT3, PROD
iv) Input structures used in MD simulations for RE, INT1-INT3, PROD and parameterisation files for non-standard residues 
v) PyMOL sessions from AQUA-DUCT calculations for RE, INT1-INT3, PROD

Files

DATASET.zip

Files (45.9 MB)

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