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ZENODO
Dataset
Data sources: ZENODO
Zenodo
Claim

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

Research datakeyboard_double_arrow_right Dataset Under curationPublisher:Zenodo
Authors: Bzówka, Maria; Szleper, Katarzyna; Stańczak, Agnieszka; Borowski, Tomasz; Góra, Artur;

doi: 10.5281/zenodo.19492602

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

Abstract

The dataset comprises:i) AlphaFold-Multimer predictions for TLR8LRR-furin complexii) 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=78iii) The optimised structures of QM/MM model for RE, INT1-INT3, PRODiv) 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

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