QC Drug Design Documentation
Welcome to the QC Drug Design documentation. This project demonstrates practical applications of quantum computing in drug design and molecular modeling. We focus on using quantum algorithms and chemistry to solve real pharmaceutical challenges, like predicting prodrug activation and molecular properties.
Our tools and methods make complex quantum chemical calculations accessible on today’s quantum computers through careful system simplification and optimized quantum circuits. The documentation provides detailed tutorials and examples showing how to leverage quantum computing for tasks like:
- Calculating reaction energetics and activation barriers
- Modeling molecular dynamics with QM/MM methods
- Simulating chemical reactions and bond changes
- Incorporating environmental effects like solvation
You’ll find practical approaches for applying quantum methods to accelerate drug development.
Getting Started
Get started with the tutorials:
- Hartree-Fock (HF) Calculations for electronic structure
- HF with COSMO Solvation for solution-phase modeling
- Carbon-Carbon Bond Cleavage calculations and modeling.
- KRAS Covalent Bond Simulation.
More examples coming soon!