Molecular Dynamics Simulations
We develop and apply molecular dynamics (MD) simulations to investigate the structure, dynamics, and thermodynamics of complex molecular systems including proteins, enzymes, liquids, and nanomaterials.
Methods
- Classical and enhanced-sampling MD simulations
- Free energy calculations
- QM/MM approaches
- Development of force fields and simulation protocols
Goals
- Understand molecular recognition and binding
- Elucidate reaction mechanisms in enzymes
- Predict thermodynamic and transport properties of liquids
- Connect atomistic structure to macroscopic observables
Prof. Dr. Munir Salomão Skaf
Full Professor & Principal Investigator
Full Professor at IQ Unicamp working on computational biophysical chemistry, molecular dynamics simulations, and theoretical chemistry.