Research Methodologies
- Molecular dynamics simulation
- Protein structure Prediction
- Comparative modelling methods
- AI-based methods
- Protein-ligand docking
- Protein-Protein interaction analysis
- Protein design combining physics-based and AI-based methods
- Quantum chemistry methods
- Enhanced sampling methods (e.g. metadynamics and umbrella sampling)
- Free-energy calculations
- Prediction of pKa values
- Constant-pH Molecular Dynamics Simulations
