molclaw-prolif-protein-protein

What problem does it solve?

Quickly identify and quantify protein-protein interface interactions from molecular dynamics trajectories, enabling rapid assessment of binding interfaces and stability across simulations.

Core Features & Use Cases

• ProLIF-based fingerprinting of protein-protein interfaces to map interaction networks.
• Stability profiling across frames and selection pairs (e.g., chain A vs chain B) to identify key residues.
• Use Case: compare interface fingerprints between alternative complex conformations or docking poses to prioritize candidates.

Quick Start

Run prolif_protein_protein on a trajectory with topology_path, trajectory_path, selection_a, and selection_b to produce interface fingerprints and summary metrics.