pyconsFold

pyconsFold predicts protein structures and models protein complexes by folding single chains or simultaneously folding and docking two protein chains using predicted inter- and intra-protein distance distributions and contact restraints with CNS (Crystallography & NMR System) as the folding engine.

Key Features:

• Distance-Based Modelling: Uses predicted inter- and intra-protein distance distributions to guide structure modelling and supports distance-based inputs in addition to binary contact restraints.
• Fold-and-Dock Protocol: Simultaneously folds and docks two protein chains using predicted inter-protein contacts for protein complex modelling.
• CNS-Based Folding Engine: Performs structure generation through CNS (Crystallography & NMR System) folding mechanisms using distance and contact restraints.
• Prediction Format Support: Accepts trRosetta distance predictions and CASP-format contact predictions.
• Modeling Throughput: Generates models with substantially lower per-model runtime relative to a pyRosetta pipeline.

Scientific Applications:

• Protein Structure Prediction: Produces structural models from predicted contact distances and distance distributions to support downstream functional interpretation.
• Protein–Protein Interaction Modelling: Builds models of protein complexes via simultaneous folding and docking of two chains using predicted inter-protein contacts.

Methodology:

Integrates predicted contact distances, inter-protein distance distributions, and contact restraints into a distance-based modelling workflow and uses CNS (Crystallography & NMR System) to perform the folding step for single-chain and two-chain fold-and-dock modelling.