MDCrow is an intelligent assistant that leverages large language models to automate complex molecular dynamics simulation workflows that previously required significant manual intervention.

• Integrates over 40 expert-designed tools for file handling, simulation setup, and analysis
• Employs chain-of-thought reasoning to navigate complex scientific decision-making
• Significantly reduces researcher time spent on repetitive technical tasks
• Enables more accessible and reproducible biomolecular research

This innovation represents a major advancement for biological research by democratizing access to sophisticated molecular dynamics techniques, accelerating drug discovery, and enhancing understanding of biomolecular systems.

MDCrow: Automating Molecular Dynamics Workflows with Large Language Models