Séminaire de Dragos Horvath , en mode HYBRIDE

Conformational Sampling

par Dragos Horvath

Chimie de la matière complexe, Strasbourg

This is an introductory presentation of the challenges posed by in silico conformational sampling (basically, the "enumeration" of all (?) relevant geometries a molecule may take under given circumstances, and the estimation of energy levels associated to them). It starts with a very basic introduction of the empirical force field formalism typically used in "molecular mechanics", and continues to more and more complex
problems and therewith associated sampling heuristics - from simple systematic torsional angle searches to cluster-deployed, nature-inspired massively parallel heuristics. Some "toy" systems are used to illustrate key concepts in conformational sampling. Conclusion - this is an extremely difficult problem for which no rigorous solution can be envisaged, so we do our best !

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