Expertise
Methodological Expertise
The MMCG group has broad expertise in molecular modeling and simulations, including:
- Materials Modeling and Nanostructures
- Quantum Chemistry and QM/MM (electronic structure, photochemistry, catalysis)
- Molecular Dynamics and Enhanced Sampling
- Coarse-grained and multi-scale modeling
- Molecular Docking and Drug Discovery
- Machine Learning and Data-Driven Modeling