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Molecular Modeling

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Molecular modeling is a central tool in biological sciences, chemistry, and material science. This course gives an overview of the most used methods, including quantum chemical methods including density functional theory (DFT), classical physics molecular mechanics models for large scale molecular dynamics, and methods for discovery of pharmaceuticals. There are six computer labs, where everything is performed on your own computer using simple Python code. There is no need for prior programming experience, but you will gain some insight into the capabilities of Python in molecular modeling, and after the course it is all installed on your computer if you want to use it for your own interests. The lectures will contain interactive examples, where you will put the equations to the test on realistic systems for studying chemical reactions, visualizing molecular orbitals, studying interaction between DNA base pairs, and conformational search to name a few.