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Accueil du site > Français > Les annonces de séminaires et thèses > Séminaire de Paranthaman Selvarengan (Géosciences Rennes)

Séminaire de Paranthaman Selvarengan (Géosciences Rennes)

Date : 21 octobre 2005 - 11h00

Titre : Molecular structure, interactions, and conformational analysis of some amino acids and dipeptide systems using quantum chemical calculations

Lieu : Salle 210, Bâtiment 10B

Résumé :

One of the main goals of studying the amino acids and peptides is the analysis and prediction of the three dimensional structure of proteins. Quantum chemical methods such as ab initio and density functional theory (dft) have been used to study the structure, interactions and conformations of some amino acids and dipeptides. From the results it can be noted that the B3LYP successfully predicts most stable conformer as predicted by high cost MP2 method. Due to the presence of cooperative effect, N-Methylacetamide is the suitable molecule for model the protein hydration. While studying the planarity dependent conformation, the highly correlated method should be needed to obtain the correct order of conformational stability in formylglycinamide molecule. Moreover it can be predicted that the order of stability of the conformers is changed when the metal ion interacts with the particular site.