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Nouvelle approche méthodologique pour la prise en compte de la flexibilité dans les interactions entre molecules biologiques: les Modes Statiques

Abstract : Knowledge of structural and physical-chemical properties of biomolecules requires a precise understanding of intra and inter-molecular interactions. Abundance of data and socio-economic issues require the development of powerfull analytical tools, such as in silico research. Developed algorithms remain unsatisfactory, particularly for the treatment of conformational flexibility of macromolecules. We propose in this thesis a new method, the Static Modes, to obtain an algorithm taking into account the flexibility of the entire system. This approach, based on the "induced-fit" concept, aims to identify all possible modes of deformation of a molecule. Each deformation, called a Static Mode, results from an external excitation on one atom of the biomolecule. These modes are calculated according to force constants in the energy model. They are then stored for future uses, docking in particular. The problem of docking is then reduced to interactions between sites, molecular deformations arising from pre-calculated Static Modes. This work has led to the development of a code: Flexible. We present here the first applications to the properties of various unique molecules : thermosensitive polymer, allosteric enzymes, nucleic acids
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https://tel.archives-ouvertes.fr/tel-00377792
Contributor : Arlette Evrard <>
Submitted on : Thursday, April 23, 2009 - 9:29:23 AM
Last modification on : Friday, October 23, 2020 - 4:39:36 PM
Long-term archiving on: : Thursday, June 10, 2010 - 6:44:41 PM

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  • HAL Id : tel-00377792, version 1

Citation

Marie Brut. Nouvelle approche méthodologique pour la prise en compte de la flexibilité dans les interactions entre molecules biologiques: les Modes Statiques. Micro et nanotechnologies/Microélectronique. Université Paul Sabatier - Toulouse III, 2009. Français. ⟨tel-00377792⟩

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