Séminaire de Dragos Horvath , en mode HYBRIDE
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 !
Contact pour disposer du lien :
http://www.ismo.universite-paris-saclay.fr/spip.php?article2670
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 !
Contact pour disposer du lien :
http://www.ismo.universite-paris-saclay.fr/spip.php?article2670