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Section: New Results

Highlights of the Year

In 2014, two achievements are worth noticing:

Analysis of large assemblies using native mass spectrometry data. Native mass spectrometry is about to revolutionize structural biology, since such experiments give access to the composition in terms of subunits of large macro-molecular assemblies, usually beyond reach for classical experimental techniques. In this context, we designed an algorithm to infer pairwise contacts within subunits of large macro-molecular assemblies – see section 6.3.1 . To the best of our knowledge, our algorithm is the only one whose performances can be precisely analyzed, the contenders being of heuristic nature.

Analysis and comparison of conformational ensembles and sampled energy landscapes. A key property governing the behavior of many biophysical systems is the classical enthalpy - entropy balance, which is the root of thermodynamics. Therefore, studying the way a protein folds or the way two proteins assemble requires unveiling properties of ensembles of conformations of the system scrutinized. In this context, we designed novel methods to analyze and compare collections of conformations and the associated energy landscape – see section 6.4.1 . The algorithms are based on state-of-the-art techniques from computational topology (Morse theory, Morse homology), and optimal transportation.