Multiscale Modelling Methods

About

Computer simulations have become a valuable tool for expanding our knowledge in many areas. The steadily increasing performance of supercomputers or even desktop computers allows us to simulate bigger systems more accurately. However, proper predictions can only be obtained if correct models and theoretical approaches are employed. Therefore, this course aims to provide essential foundations for performing computer simulations and ways to avoid typical errors from misunderstanding employed approximations. In addition to physically based approaches, we will discuss utilising Artificial intelligence methods for biomolecular structure predictions and molecular docking. The lectures will span various molecular modelling methods addressing problems from supramolecular chemistry to structural biology. The course will comprise theoretical lectures complemented by practical sessions exercising typical simulation techniques in each discipline.

This programme is designed as a part of our Intensive 2 Week Summer School, where multiple courses from a wide variety of Masaryk University study programmes and departments will be offered. These courses will be arranged in an intensive and dynamic form, each working day there will be an academic session. In the afternoon and evenings students come together from across disciplines to enjoy everything Brno has to offer!

Course leader

Petr Kulhánek

Target group

This course is targeted for students enrolled in chemistry or physics studies of bachelor, master and early stage doctoral levels.

Course aim

In the end of the course, students should be able to:
- Understand the fundamental principles of molecular modelling
- Learn advanced sampling techniques for free energy calculations
- Utilize machine learning tools to predict biomolecular structures
- Simulate supramolecular and biomolecular systems at various conditions and scales

Fee info

The cost breakdowns as follows: Accommodation in Brno (12-26 July); Breakfast; Orientation; Daily cultural and social activities including welcome and farewell receptions; Saturday trip to one of the local Czech UNESCO sites; 24/7 support. Students should budget an additional €200-500 depending on their spending habits for food (lunch, dinner) and other expenses. Public transport ticket is in additional costs.