HDR

Jeudi 19 Novembre 2020 à 14h00.

Physico-Chemical Properties of Biologically-relevant Molecules : Numerical Modeling Approaches

''The understanding of biological phenomena at the molecular level has undergone remarkable developments in recent decades. Beyond fundamental knowledge about biomolecules, this insight can help to identify new therapeutic targets, or to develop of innovative pharmacological concepts. Nearby experimental methods, numerical modeling approaches can provide information on the the structure, dynamics and physico-chemical properties of biomolecules that govern their biological function.

For the assessment of the work I have carried out in the last years as a CNRS research associate, I shall present how numerical simulation methods can be applied to study the structure and dynamics of lipids, peptides or proteins. First, I shall present molecular dynamics simulations of lipid membranes under a shear mimicking the mechanical constraints present at the contact point between two cartilages. Then I shall explore some results and projects concerning the conformational dynamics of peptides or proteins. Finally, I shall discuss some challenges for quantum chemistry calculations to describe nonlinear optical properties of (bio)molecules.

Membres du jury : ​
Mr Biben Thierry. Professor, Intitut Lumière Matière, France
Mr Böckmann Rainer (reviewer). Professor, Friedrich-Alexander-University of Erlangen, Germany
Mr Hénin Jérôme (reviewer). Researcher, Institut de Biologie Physico-Chimique, France
Mss Milet Anne (reviewer). Professor, Université Grenobles Alpes, France
Mss Rossi Gulia. Associate Professor, University of Genoa, Italy
Mr Walker Olivier. Associate Professor, Institut des Sciences Analytiques, France
''