Course on
Computational approches to structural biology
in Hungarian
1.
Introduction. Problems in structural biology. Modell generation
2.
Force fields. Optimization techniques
3. Molecular dynamics calculations
and their application in structure determination methods
4. Monte Carlo calculations. Biased
sampling.
5. Structure-prediction methods.
Homology modelling.
6. Microscopic and macroscopic
approaches in computing electrostatic properties. pKa calculations
8. Quantum chemical description of
chemical reactions
9. Modelling reactions in solution
10. Computing activation free
energies of enzymatic reactions
11. Understanding enzymatic catalysis