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Issue 19, 2013
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Probing micro-solvation in “numbers”: the case of neutral dipeptides in water

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Abstract

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 dipeptidewater 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.

Graphical abstract: Probing micro-solvation in “numbers”: the case of neutral dipeptides in water

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Article information


Submitted
19 Dec 2012
Accepted
20 Mar 2013
First published
22 Mar 2013

Phys. Chem. Chem. Phys., 2013,15, 7354-7362
Article type
Paper

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

P. G. Takis, K. D. Papavasileiou, L. D. Peristeras, V. S. Melissas and A. N. Troganis, Phys. Chem. Chem. Phys., 2013, 15, 7354
DOI: 10.1039/C3CP44606A

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