getcontacts

getcontacts computes interatomic interactions and enables comparative analysis of protein interaction networks from static structures and molecular dynamics simulations.

Key Features:

• Rapid computation of interatomic interactions: Computes detailed interatomic contacts across structures and trajectories.
• Comparative analysis across structures and simulations: Compares interaction patterns between different protein structures and molecular dynamics simulations.
• Support for protein families: Includes analysis tailored to families such as G-protein-coupled receptors (GPCRs), G proteins, and kinases.
• Visualization of interaction networks: Generates interaction network visualizations using Flareplots and the NGL Viewer.
• Contact Comparison Atlas: Provides organized, precomputed interaction networks to facilitate identification of conserved and distinct interaction patterns across proteins and simulations.

Scientific Applications:

• Structure modeling: Informs comparative interpretation of interaction networks to support model building and refinement.
• Drug discovery: Identifies interaction patterns relevant to ligand binding and mechanistic differences among targets.
• Protein engineering: Reveals interactions that can be targeted to modify protein stability, specificity, or function.
• Prediction of disease-associated mutations: Assesses how mutations alter interaction networks to infer potential impacts on function and disease mechanisms.

Methodology:

Precomputes interaction networks for various molecular families and makes these networks available for visualization and comparative analysis.