Section: Overall Objectives

Highlights of the Year

Three key achievements were obtained in 2012.

The first one deals with the problem of modeling high resolution protein complexes, a topic for which we came up with an original binding patch model [14] . Our model not only provides more accurate descriptors of key quantities (the binding affinity in particular), but also sheds new light on the flexibility of proteins upon docking. These developments will in particular be used to investigate complexes from the immune system in the future.

The second one deals with the problem of modeling large protein assemblies, involving up to hundreds of polypeptide chains. We finalized the application of our Toleranced Models framework to the nuclear pore complex [13] , [19] , and started to produce novel algorithms for mass-spectrometry data [18] , an emerging technique to infer structural information on large molecular machines.

Finally, we have also made a steady progress on algorithmic foundations, in particular on the problem of developing a Morse theory for point cloud data, in the perspective of analyzing molecular dynamics data. Tests are currently on the way, so that this work will be advertised in 2013.