In all these cases, the interplay of the molecular and macromolecular environment should be taken into account as precisely as possible to get a meaningful description and hence to allow for a predictive approach and molecular design.
New and more powerful techniques, both theoretical and experimental, have emerged. Hybrid QM/MM methodologies have proven to be capable to provide such a description to reproduce experimental data and to give them a deeper insight.
In our workshop, the state of the art of the different approaches will be presented, their limitation and the need of of development will be underlined, the interaction between theory and experience will especially be considered.
Together with cutting-edge scientific results, considerable amount of time will be devoted to discussion between the different participants.
Young researchers and students are particularly encouraged to participate and to present their results with poster or oral communications. The workshop scientific committee is formed by: U. Röthlisberger (EPF Lausanne), M. Olivucci (Univ. Siena and B.G.U Ohio), Ph. Sautet (ENS Lyon), and S. Ménage (CEA Grenoble).
Centre Blaise Pascal