1. Introduction to Multi-scale modelling
2. Review of underlying electronic structure calculations
3. Modelling intermolecular interactions
4. Methods for atomistic scale simulations
5. Introduction to currently used molecular dynamics simulation softwares
6. Meso-scale simulation methods
7. Application of multi-scale modeling to protein structure and folding
8. Computer exercises
After the course, you should be able to
- outline the purpose and functions of multi-scale modeling;
- give examples of different types of intermolecular interactions;
- describe the fundamental concepts and important approaches in relation to a modeling scale;
- choose an appropriate modeling tool for a given property of a molecular system, with respect to the modeling scale, and apply the modeling tool to calculate the property;
- combine modeling tools at different scales to model a complex biological phenomenon;
- explain how the modeling approaches at different scales interrelate.