Interactions non-covalentes et propriétés physico-chimiques de petits systèmes biologiques : approches théoriques

Abstract : The three-dimensional structure and physico-chemical properties of biomolecules such as peptides are not only governed by their elementary composition but also various non-covalent intra-and inter-molecular interactions. The characterization, measurement and effects of these interactions are currently at the center of many researches at the interface between biology and physical chemistry. In this context, the aim of our thesis is a better understanding of these interactions in biomolecules and aggregates using the tools of quantum chemistry and molecular modeling. In this regard, due to the complexity and size of the real biological systems, chemical models have been developed. These have allowed us to study and understand the nature and effects of these interactions taken "individually" on the geometric and electronic structure of molecular systems such as small peptides and aggregates of glycine betaine. The role of non-covalent interactions on the reactivity of various physico-chemical conditions (electronic reduction, gas phase, microsolvation) is also one of the several approaches of our work. Among the systems examined, many of them included at least one ammonium, guanidinium or imidazolium charged groups, which are founded in the side chains of the amino acids lysine, arginine and histidine. We have shown that the chemical environment of these electronic charges greatly influences the structure and reactivity of the molecules that contain these groups. Eventually, we both performed a calibration of modeling methods for the study of the electronic properties of radical peptides and developed new protocols for the potential energy surface exploration starting from the AMOEBA polarizable force field, in order to optimize the conformational searches exhaustivity for flexible biological systems.
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Submitted on : Thursday, November 20, 2014 - 11:19:34 AM
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Vanessa Riffet. Interactions non-covalentes et propriétés physico-chimiques de petits systèmes biologiques : approches théoriques. Chimie. Ecole polytechnique, 2014. Français. ⟨tel-01084858⟩

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