https://tue.osiris-student.nl/onderwijscatalogus/extern/cursus?cursuscode=8CM20&collegejaar=2025&taal=enNext to theory and experiment, computer simulations are widely used in physical sciences to study diverse physical, chemical and biological problems. Such simulations are not only useful to study processes at time and length scales difficult to reach experimentally, like often the case in cellular processes, but can also be applied as a cheap alternative to time consuming experiments. Molecular simulation methods that we will treat, like (ab initio / atomistic / coarse grained) molecular dynamics, Monte Carlo, DPD and Brownian dynamics, are nice examples that can serve a wide range of applications, They are not only applied to investigate the shape or properties of chemical structures and their interactions in various physical and chemical processes, but can also be applied in the field of nano-technology. Also, we will consider computational modelling and analysis as they are increasingly often applied within computation biology for instance for de novo protein design, enzyme design, ligand docking, and structure prediction of biological macromolecules and macromolecular complexes. In this course, apart from the physical, chemical and numerical basis of these molecular simulation methods, the focus is on a number of practical applications
- Understanding knowledge of possibilities and impossibilities of various molecular simulation techniques
- Understanding knowledge of the functioning of and theory behind the various molecular simulation techniques
- Practical application of various molecular simulation techniques for studying relevant molecular systems
Assignment + oral examination