Thermodynamic origin of cis/trans isomers of a proline-containing beta-turn model dipeptide in aqueous solution: A combined variable temperature H-1-NMR, two-dimensional H-1,H-1 gradient enhanced nuclear Overhauser effect spectroscopy (NOESY), one-dimensional steady-state intermolecular C-13,H-1 NOE, and molecular dynamics study

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dc.contributor.authorTroganis, A.en
dc.contributor.authorGerothanassis, I. P.en
dc.contributor.authorAthanassiou, Z.en
dc.contributor.authorMavromoustakos, T.en
dc.contributor.authorHawkes, G. E.en
dc.contributor.authorSakarellos, C.en
dc.date.accessioned2015-11-24T16:51:32Z
dc.date.available2015-11-24T16:51:32Z
dc.identifier.issn0006-3525-
dc.identifier.urihttps://olympias.lib.uoi.gr/jspui/handle/123456789/9745
dc.rightsDefault Licence-
dc.subjecthydrationen
dc.subjectcis/trans isomerismen
dc.subjectgradient enhanced h-1-nmren
dc.subjectc-13-nmren
dc.subjectnoeen
dc.subjectmolecular dynamicsen
dc.subjectenthalpyen
dc.subjectentropyen
dc.subjectmagnetic-resonanceen
dc.subjectfree-energiesen
dc.subjectmultidimensional nmren
dc.subjectprotein hydrationen
dc.subjectsolid-stateen
dc.subjectpeptideen
dc.subjectwateren
dc.subjectconformationsen
dc.subjectrequirementsen
dc.subjectdistancesen
dc.titleThermodynamic origin of cis/trans isomers of a proline-containing beta-turn model dipeptide in aqueous solution: A combined variable temperature H-1-NMR, two-dimensional H-1,H-1 gradient enhanced nuclear Overhauser effect spectroscopy (NOESY), one-dimensional steady-state intermolecular C-13,H-1 NOE, and molecular dynamics studyen
heal.abstract(H2O) C-13, H-1 NOE indicates that the water accessibility of the acetyl carbonyl carbons is nearly the same for both isomers. This is consistent with rapid fluctuations of the conformational ensemble and the absence of a highly shielded acetyl oxygen from the bulk solvent. Variable temperature H-1-nmr studies of the cis/trans conformational equilibrium indicate that the trans form is enthalpically favored (Delta H degrees = -5.14 KJ mole(-1)) and entropically (Delta S degrees = -5.47 J . K-1 mole(-1)) disfavored relative to the cis form. This demonstrates that, in the absence of strongly stabilizing sequence-specific interresidue interactions involving side chains and/or charged terminal groups, the thermodynamic difference of the cis/trans isomers is due to the combined effect of intramolecular and intermolecular (hydration) induced conformational changes. (C) 2000 John Wiley & Sons, Inc.en
heal.accesscampus-
heal.fullTextAvailabilityTRUE-
heal.identifier.primaryDoi 10.1002/(Sici)1097-0282(200001)53:1<72::Aid-Bip7>3.0.Co;2-5-
heal.identifier.secondary<Go to ISI>://000084335200007-
heal.identifier.secondaryhttp://onlinelibrary.wiley.com/store/10.1002/(SICI)1097-0282(200001)53:1<72::AID-BIP7>3.0.CO;2-5/asset/7_ftp.pdf?v=1&t=hmn3kxpc&s=2ab5069f75ec5fce378b0315518e821572d40b0d-
heal.journalNameBiopolymersen
heal.journalTypepeer reviewed-
heal.languageen-
heal.publicationDate2000-
heal.publisherWiley-Blackwellen
heal.recordProviderΠανεπιστήμιο Ιωαννίνων. Σχολή Θετικών Επιστημών. Τμήμα Χημείαςel
heal.typejournalArticle-
heal.type.elΆρθρο Περιοδικούel
heal.type.enJournal articleen

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