After completing the course the student has:
• understanding of molecular modelling and its specific applications in chemistry and life sciences (with a focus on classical methods)
• insight in the choices one has to make to model a system properly (for instance: which degrees of freedom are relevant to solve a certain problem? How can I describe the interactions between particles? Which conformational search method is most suitable for my problem?)
• experience with modelling of (bio)chemical systems on computers using different software
• knowledge of the basic principles of and the machinery required for NMR spectroscopy and analysis of NMR data
• insight into how magnetic resonance techniques are applied in diverse medical and chemical fields, mainly in structural biology
After completing the course the student is able:
• to choose the best modelling method for a certain application
• to combine experimental data with models to solve a problem
• to assign multidimensional NMR spectra
• to understand and judge modelling and NMR data described in literature
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This course teaches the principles of molecular modelling and NMR spectroscopy. Both have broad applications within the field of chemistry, life sciences and material sciences.
The part on molecular modelling accentuates classical modelling methods (so no quantum description) for application to biological molecules. The student learns how molecules, their interactions and energetics can be described in a computer, and different methods to search the conformational space for energy minima. These techniques are often used in structural biology (like X-ray crystallography and NMR) to calculate protein structures based on experimental data.
In the NMR part the basic principles of the NMR technique are explained as well as the different phenomena that underlie NMR experiments and the related observables, and the broad applications of NMR in analytical chemistry, life sciences and material sciences and imaging.
In the computer practical NMR and molecular modeling come together to predict on the basis of NMR data the structure of a biomolecular complex.
This course builds on knowledge acquired during first year courses, e.g. physics and mathematics, spectroscopy and analysis and quantum chemistry (chemistry students) or biophysical chemistry (MLS students). The modelling part introduced concepts that are at the basis of 3D structure determination by NMR, X-ray crystallography and cryo-electron microscopy. As such the course fits in the life sciences / biochemistry build-up of the curriculum. The techniques are however not limited to biomolecules, and for example in the NMR part of the courses applications in other areas of chemistry are discussed, which also makes this course fits in the physical chemistry build-up of the curriculum.
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