CECAM workshop: Frontiers of computational biomolecular spectroscopy and mass spectrometry

In recent years impressive methodological advances have pushed computational structural biology towards increasingly larger time and length scales bridging the gap to the relevant experimental scales. The applicability of computational spectroscopy has been continuously expanded towards increasingly complex problems in molecular biology and medicine. At the same time, the importance and necessity of understanding biological problems from a physical perspective has been recognized. This challenging task often requires an accurate description of the interactions at atomistic level, based on quantum mechanical laws. On the other hand, experimental static and time-resolved spectroscopies are progressively enhancing their capabilities to reveal new insights into molecular properties and biochemical processes with unprecedented detail. Vice versa, the increasing complexity of problems addressed in molecular biology and medicine poses severe challenges to the corresponding computational approaches to reconcile all requirements with respect to accuracy as well as length and time scales simultaneously.

This CECAM workshop is aimed at bridging the gap between quantum biology and life sciences. To this end we intend to bring together active researchers in the field of computational biomolecular spectroscopy. As the experimental validation of computational predictions is of crucial importance, each topical session will be complemented by experimentalists employing advanced spectroscopic techniques. Prospects and limitations of current methodologies will be discussed to define requirements for new developments to successfully address up-coming challenges for computational spectroscopy in molecular biology and medicine.

This CECAM Workshop is organized by Jens Dreyer (German Research School for Simulation Sciences, Germany), Emiliano Ippoliti (German Research School for Simulation Sciences, Julich, Germany), Giuseppe Brancato (Scuola Normale Superiore, Pisa, Italy), Vincenzo Barone (Scuola Normale Superiore Pisa, Italy), Paolo Carloni (Institute for Advanced Simulation (IAS-5) and German Research School for Simulation Sciences, Germany) and will take place at Forschungszentrum Jülich, Jülich Supercomputing Centre.