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Identification of ion pairs in solution by IR spectroscopy: crucial contributions of gas phase data and simulations

Archive ouverte | Habka, Sana | CCSD

International audience. Ion pairs between sodium and acetate are evidenced by IR spectroscopy in solution with the help of gas phase data and simulations.

Selenium in Proteins: Conformational Changes Induced by Se Substitution on Methionine, as Studied in Isolated Model Peptides by Optical Spectroscopy and Quantum Chemistry

Archive ouverte | Goldsztejn, Gildas | CCSD

International audience. The side-chain of methionine residues is long enough to establish NH⋯S H-bonds with neighboring carbonyl groups of the backbone, giving rise to so-called intra-residue 6δ and inter-residue 7δ...

Non-covalent interactions reveal the protein chain δ conformation in a flexible single-residue model

Archive ouverte | Imani, Zeynab | CCSD

International audience. The δ conformation is a local secondary structural feature in proteins that implicates a πamide N-H···N interaction between a backbone N atom and the NH of the following residue. Small molecu...

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