Docking Flexible Proteins using Polynomial Expansions

Mots clé :

• normal mode analysis
• exhaustive search
• sampling
• FFT

Structural bioinformatics is the branch of computational science that deals with the analysis and prediction of the three-dimensional structure of biological macromolecules.
Classical problems in structural bioinformatics include molecular docking, fitting a molecular model into a density map and computing large-scale collective motions of macromolecules, where the first and the second problems can be mathematically formulated in the same way.

This thesis addresses these three computational problems. The first part of the thesis is concerned with the development of new methods for flexible docking and fitting. The second part is the development of a new extrapolation technique for instantaneous motions.

Directeurs:

• Mme Valérie Perrier (Professeure - Grenoble INP )
• Mr Sergei Grudinin (Chargé de recherche - CNRS )

Raporteurs:

• Mme Slavica Jonic (Chargé de recherche - IMPMC, Sorbonne Université )
• Mme Florence Tama (Professeure - Nagoya University )

Examinateurs:

• Mr Marc Delarue (Directeur de recherche - Institut Pasteur/CNRS )
• Mr Roland Hildebrand (Chargé de Recherche - CNRS )