The thorough understanding of multi-faceted properties of proteins in realistic environments is considered to be a major challenge to both modelers and experimentalists, due to the complexity of the systems. Enzyme-catalyzed reactions or functional biomaterials are described by different interacting structures and coupled processes on a braod range of length and time scales. Systematic reporting and analyzing of available high-throughput experimental data is still hampered by the lack of standards and of platforms which integrate data with models.
In the CECAM Workshop on "Proteins in realistic environments: simulation meets experiment" experts from complementary research fields in modelling and experimentation met to exchange their view on the current challenges and to discuss how to overcome limitations. There was a general agreement that integration on different levels is crucial: of experimental data from different types of experiments to link those to simulation results and of simulations on different scales to obtain a holistic view of the investigated complex biomolecular systems. Data integration, scale bridging, and multiphysics approaches are promising strategies to establish holistic models from first principles descriptions which can be applied for the rational engineering of bioprecesses.
The workshop was organized by Niels Hansen (Stuttgart), Antje Spieß (Braunschweig) and Jürgen Pleiss (Stuttgart) and funded by the Collaborative Research Center 716 and the Cluster of Excellence SimTech.
CECAM (Centre Européen de Calcul Atomique et Moléculaire) was founded in Paris in 1969 by Dr Carl Moser. It is an organization devoted to the promotion of fundamental research on advanced computational methods and to their application to important problems in frontier areas of science and technology. For further information please click here.