Thèse de DOCTORAT

Spécialité: Mathématiques Appliquées

Mr Alexandre HOFFMAN

soutiendra le Jeudi 1 Février 2018 à 14h00 Auditorium - RDC - Batiment IMAG

Titre:

Docking Flexible Proteins using Polynomial Expansions

Ces travaux se sont déroulés sous la direction de Mme Valérie PERRIER (Professeure, GINP) et de Mr Sergei GRUDININ (Chargé de recherche, CNRS)

Résumé:

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.

Mots-Clés:

Structural bioinformatics, normal mode analysis, exhaustive search, sampling, FFT

Membres du Jury:

Rapporteurs:

Mme Slavica JONIC (Chargé de recherche, IMPMC, Sorbonne Universités)
Mme Florence TAMA (Professeure, Nagoya University)

Examinateurs:

Mr Marc DELARUE (Directeur de recherche, Institut Pasteur/CNRS)
Mr Roland HILDEBRAND (Chargé de Recherche, CNRS)

(sans cadre)