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Overall Objectives
Scientific Foundations
New Results
Other Grants and Activities

Section: Overall Objectives

Highlights of the year

Because all biological functions are accounted for by macro-molecular complexes, modeling the interfaces between the partners found within this complexes is a key endeavour. To carry out this modeling, fundamental biophysical parameters are the geometry and the structure of the interfaces [44] , their chemical composition in terms of amino-acids [22] , the dynamics of the water molecules in-between the partners [39] , as well as the conservation of residues [35] .

We introduced a geometric model for interfaces based on the $ \alpha$ -complex [10] , and proposed a process which amounts to shelling this model into concentric shells [11] . Doing so enables the definition of a notion of depth of atoms at the interface, from which the study of correlations between the aforementioned quantities can be significantly refined. The paper made the front cover of the journal Proteins , which is a reference venue for structural biology. See Fig. 2 .

While our results are substantiated by statistical calculations (p-values), they actually call for further development in the realm of percolation theory, so as to provide quantitative physical models describing the behavior of the solvent molecules at the interface. This bridges the gap between an important problem in biophysics, and state-of-the-art developments in mathematics—cf the work of the Fields medalist Wendelin Werner.

Figure 2. Modeling the bahaviour of water molecules at protein - protein interfaces. Cover of the Proteins journal. See [11] .


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