Published 2025 | Version v2
Peer review Restricted

Decoding Allosteric Inhibition in MALT1: The Hidden Role of Conformational Plasticity in Metastable States via Biased MD and Deep Learning

Authors/Creators

  • 1. Laboratory of Molecular Modelling, Department of Chemistry, Federal University of Lavras

Description

The ZIP files contain the data for both non-inhibited (system 1) and inhibited (system 2) MALT1 systems. Being them:

  • COLVAR files obtained from biased MD simulations;
  • Filtered hbonds used for DeepTICA analysis, DeepTICA 1 and 2 values with the associated labels of the conformation, and the trained DeepTICA weights; 
  • Trained ANN classifier weights with the separated 1000 samples for ANN external validation;
  • Selected representative metastable monomers as a .pdb file;
  • Python notebook codes for analysis;
  • Simulations Input files.

Files

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