New QM/MM opportunities for in silico macromolecular photochemistry

Location: Salle de réunion LR6 C 023, Centre Blaise Pascal, ENS-Lyon, France
February 28, 2012 to March 2, 2012

Organizing committee:

• Antonio Monari ( University of Lorraine-Nancy, France)
• Elise Dumont (Ecole Normale Supérieure de Lyon, France)
• Yohann Moreau (University Joseph Fourier, Grenoble, France)
• Nicolas Ferré ( University of Aix-Marseille, France)

Administrative coordination:

• Samantha Barendson, CBP, ENS de Lyon, France (samantha.barendson @ ens-lyon.fr)

The workshop is supported by:
CECAM
Réseau Français de Chimie Théorique
Région Rhône-Alpes
Bull
SCF Lorraine

Sunlight is the predominant energy on Earth, and a key factor in photosynthesis. It is intimately related to life. The in-depth understanding of the nature of electronic excited states in biological or other complex systems is uncontestedly one of the key subjects in present days chemical and physical sciences.

Interaction between light and matter has indeed many important consequences in biological process or in advanced materials elaboration. From the comprehension of physiological process (for instance vision) to the development of phototherapeutic drugs, from the elaboration of molecular photoelectronic devices to the design of efficient solar cells.

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).