INTERCAAT

INTERCAAT identifies and classifies atomic interactions in macromolecular interfaces to map intermolecular contacts for structural and functional analysis.

Key Features:

• Voronoi tessellation-based interaction definition: Uses Voronoi tessellation with each atom as a seed point to determine spatial relationships and partition space around atoms for interaction mapping.
• Hyperplane sharing and distance criteria: Defines contacts when atoms share a Voronoi hyperplane and their distance is less than the sum of their Van der Waals radii plus the diameter of a solvent molecule.
• Adaptive atom classification: Implements an adaptive atom classification system to accommodate diverse atom types across macromolecular interfaces.
• Interaction filtering based on compatibility: Applies compatibility-based filtering to retain physically and chemically relevant contacts.

Scientific Applications:

• Protein-Protein Interaction Studies: Produces detailed atomic contact maps to analyze protein complexes and interface mechanisms.
• Drug Design and Discovery: Provides precise descriptions of intermolecular contacts to inform design of molecules that target or modulate interfaces.
• Macromolecular Complex Analysis: Maps interfaces within large assemblies to study structural organization and intermolecular networks.

Methodology:

Computational geometry via Voronoi tessellation partitions space around atoms; interactions are detected by Voronoi hyperplane sharing combined with distance thresholds defined as the sum of Van der Waals radii plus a solvent molecule diameter, followed by adaptive atom classification and compatibility-based filtering, grounded in molecular physics.