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 

Howdy, Brian Dunnigan