Institute for Biocomputation and Physics of Complex Systems of the University of Zaragoza

  1. 1. Experimental determination of biomolecular structures: X-ray, NMR, electronic microscopy, protein data bank.
  2. 2. Potential energy surfaces in biomolecules. Intermolecular forces. Molecular mechanics (MM): Force fields.
  3. 3. Molecular Dynamic simulations.
  4. 4. Algorithms and thermostats for molecular dynamic simulations.
  5. 5. Conformational sampling using Monte Carlo methods.
  6. 6. Analysis of the simulations. Principal Component Analysis, normal modes, free energies.
  7. 7. Quantum mechanics (QM) for enzymatic catalysis.
  8. 8. Mixed models for molecular simulations in enzymatic catalysis: QM/MM methodology.
  9. 9. Docking techniques for Protein-ligand interaction. Structure-activity relationships. Molecular descriptors. Quantitative structure-activity relationships (QSAR).