Computational approches to structural biology
Introduction. Problems in structural biology. Modell generation
Force fields. Optimization techniques
3. Molecular dynamics calculations
and their application in structure determination methods
4. Monte Carlo calculations. Biased
5. Structure-prediction methods.
6. Microscopic and macroscopic
approaches in computing electrostatic properties. pKa calculations
7. Free energy techniques
8. Quantum chemical description of
9. Modelling reactions in solution
10. Computing activation free
energies of enzymatic reactions
11. Understanding enzymatic catalysis
12. Rational drug design.