Masters/PhD Course: Multiscale Modeling

Course description

This course is aimed at providing students with basic knowledge of multi-scale modeling. In this course, you will learn some fundamental concepts and important methods in multi-scale modeling. You will also learn how to use some widely-used modeling tools to calculate the properties of some molecular systems at different scales.

Course Objectives

After a successful course completion, the student will 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.

Course Content

1. Introduction to Multi-scale modelling
2. Review of underlying electronic structure calculation methods
3. Modelling interatomic interactions
4. Methods for atomistic scale simulations
5. Meso-scale simulation methods
6. Application of multi-scale modeling to protein structure and folding
7. Computer exercises

Language

The course is given in English. Reports can be written in English or Swedish.

Literature

1. Andrew R. Leach, "Molecular Modeling, Principles and Applications", 2nd edition.

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