DEA Analyse de Génomes et Modélisation Moléculaire

• DEA : «Etude des interactions ADN-protéine»

Abstract :

Forming and optimising the structure of a protein-DNA complex by molecular dynamics simulation is not feasible. However, much useful information could be obtained if we could calculate and analyse the energetics of such interactions. By using internal coordinates and an implicit solvent model, JUMNA is able to treat one element of this problem, namely the energetics of DNA deformation within such complexes. During this research project, we have attempted to reach this goal by creating "molecular moulds" with which DNA can be deformed. In this way we have accurately reproduced the deformation induced by different proteins within crystallographic complexes. This methodology enabled us to obtain many results on the deformation energy of DNA and can subsequently be included in a global approach to obtaining free energies of complexation (ongoing collaboration with the group of David Beveridge).

Rapport de DEA

Rapport présenté pour l’obtention du DEA AGM2