Probing micro-solvation in "numbers": the case of neutral dipeptides in water

 
This item is provided by the institution :

Repository :
Repository of UOI Olympias
see the original item page
in the repository's web site and access all digital files if the item*
share




2013 (EN)

Probing micro-solvation in "numbers": the case of neutral dipeptides in water (EN)

Takis, P. G. (EN)

Πανεπιστήμιο Ιωαννίνων. Σχολή Θετικών Επιστημών. Τμήμα Χημείας (EL)
Takis, P. G. (EN)

How many solvent molecules and in what way do they interact directly with biomolecules? This is one of the most challenging questions regarding a deep understanding of biomolecular functionalism and solvation. We herein present a novel NMR spectroscopic study, achieving for the first time the quantification of the directly interacting water molecules with several neutral dipeptides. Our proposed method is supported by both molecular dynamics simulations and density functional theory calculations, advanced analysis of which allowed the identification of the direct interactions between solute-solvent molecules in the zwitterionic L-alanyl-L-alanine dipeptide-water system. Beyond the quantification of dipeptide-water molecule direct interactions, this NMR technique could be useful for the determination and elucidation of small to moderate bio-organic molecular groups' direct interactions with various polar solvent molecules, shedding light on the biomolecular micro-solvation processes and behaviour in various solvents. (EN)

amino-acids (EN)


Physical Chemistry Chemical Physics (EN)

English

2013


Royal Society of Chemistry (EN)




*Institutions are responsible for keeping their URLs functional (digital file, item page in repository site)