Please use this identifier to cite or link to this item: https://olympias.lib.uoi.gr/jspui/handle/123456789/8949
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dc.contributor.authorTakis, P. G.en
dc.contributor.authorPapavasileiou, K. D.en
dc.contributor.authorPeristeras, L. D.en
dc.contributor.authorMelissas, V. S.en
dc.contributor.authorTroganis, A. N.en
dc.date.accessioned2015-11-24T16:45:33Z-
dc.date.available2015-11-24T16:45:33Z-
dc.identifier.issn1463-9076-
dc.identifier.urihttps://olympias.lib.uoi.gr/jspui/handle/123456789/8949-
dc.rightsDefault Licence-
dc.subjectamino-acidsen
dc.subjectmolecular-dynamicsen
dc.subjectaqueous-solutionsen
dc.subjectnmr relaxationen
dc.subjecthydrogenen
dc.subjecthydrationen
dc.subjectspectroscopyen
dc.subjectrangeen
dc.subjectsimulationen
dc.subjectpeptidesen
dc.titleProbing micro-solvation in "numbers": the case of neutral dipeptides in wateren
heal.typejournalArticle-
heal.type.enJournal articleen
heal.type.elΆρθρο Περιοδικούel
heal.identifier.primaryDoi 10.1039/C3cp44606a-
heal.identifier.secondary<Go to ISI>://000317980600042-
heal.identifier.secondaryhttp://pubs.rsc.org/en/Content/ArticleLanding/2013/CP/c3cp44606a-
heal.languageen-
heal.accesscampus-
heal.recordProviderΠανεπιστήμιο Ιωαννίνων. Σχολή Θετικών Επιστημών. Τμήμα Χημείαςel
heal.publicationDate2013-
heal.abstractHow 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
heal.publisherRoyal Society of Chemistryen
heal.journalNamePhysical Chemistry Chemical Physicsen
heal.journalTypepeer reviewed-
heal.fullTextAvailabilityTRUE-
Appears in Collections:Άρθρα σε επιστημονικά περιοδικά ( Ανοικτά)

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