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Currently viewing: 1-8 July | 2008 | Paris | France

About the Course

 

 

Molecular simulation techniques have never been as accessible and as valuable to biologists as they are now. The function of biological macromolecules is determined by their three-dimensional structure.

Knowledge of the structure is necessary for understanding their mechanism. This is the driving force behind structural genomics projects, which can therefore be understood as part of functional genomics.

In particular, for structures from these large-scale efforts, interpretation is difficult since independent biological experimental knowledge may be unavailable.

Modelling techniques help in identifying ligands and predicting the dynamics that is essential for the function of the molecule.

X-ray/electron crystal or NMR structures themselves are only stills of the biologically active, dynamic molecules. Disregarding some rare exceptions, there is no experimental technique that can observe dynamics in atomic detail, and interpretation of spectroscopic characterizations of dynamics is another important application of molecular simulation.

Even with structural genomics projects showing the first results, the structure- sequence gap is widening at an increasing speed. Modelling is therefore becoming a major source of structural information.

At the end of the course, it is the intention that each student will have a reasonable grasp of the theory behind different simulation methods and know how to put this into practice.

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Exercises will be done with software of minimal cost so that users can continue once they get home.

Assistance will be provided with the application of the methods to the students' own projects.

 

The course topics will include:

Molecular and Brownian dynamics simulation, Monte Carlo techniques, electrostatics, free energy calculations, QM/MM, homology modeling, drug design