molclaw-prolif-md

What problem does it solve?

Automates the analysis of molecular dynamics trajectories to quantify protein-ligand interactions using ProLIF fingerprints, enabling researchers to monitor binding stability across frames without manual inspection.

Core Features & Use Cases

• Compute ProLIF fingerprints for MD trajectories and produce standardized metrics and high-frequency interaction reports.
• Support frame slicing, residue selection controls, and optional proximity-based interaction analysis.
• Use case: evaluate whether a ligand maintains key contacts during a simulation to inform lead optimization.

Quick Start

Run prolif_md with your topology and trajectory inputs to generate ProLIF fingerprints and summary metrics.