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dc.contributor.authorHameed, Rabia
dc.contributor.authorvan Mourik, Tanja
dc.identifier.citationHameed , R & van Mourik , T 2020 , ' A computational study of TyrGly hydration ' , Computational and Theoretical Chemistry , vol. In press , 113011 .
dc.identifier.otherPURE: 269765607
dc.identifier.otherPURE UUID: 0ccd16d3-175b-47d4-b121-9979ad8eb140
dc.identifier.otherORCID: /0000-0001-7683-3293/work/79564834
dc.identifier.otherScopus: 85090159310
dc.identifier.otherWOS: 000576948100008
dc.description.abstractTwenty-two conformers of the neutral tyrosine-glycine (TyrGly) dipeptide have been studied at the mPW2PLYP-D2/def2-TZVP level in the gas phase, in implicit solvent and with one explicit water molecule. Implicit solvation brings the conformers closer in energy, whereas explicit monosolvation significantly extends the range of stability of the complexes. Thus, interaction with a single water molecule preferentially stabilises some conformers over others. The most stable conformer in the gas phase remains the most stable in implicit solvation and explicit monosolvation, though the third most stable conformer in the gas phase is nearly iso-energetic in implicit solvation. The two most stable monohydrated complexes are based on the folded most stable conformer in the gas phase and only differ slightly in the orientation of the water molecule. The water molecule increases the foldedness of these structures by bridging the carboxylic acid group and phenyl OH.
dc.relation.ispartofComputational and Theoretical Chemistryen
dc.rightsCopyright © 2020 Elsevier B.V. All rights reserved. This work has been made available online in accordance with publisher policies or with permission. Permission for further reuse of this content should be sought from the publisher or the rights holder. This is the author created accepted manuscript following peer review and may differ slightly from the final published version. The final published version of this work is available at
dc.subjectImplicit solvationen
dc.subjectDensity functional theoryen
dc.subjectDouble hybrid functionalen
dc.subjectQD Chemistryen
dc.titleA computational study of TyrGly hydrationen
dc.typeJournal articleen
dc.contributor.institutionUniversity of St Andrews.Centre for Research into Equality, Diversity & Inclusionen
dc.contributor.institutionUniversity of St Andrews.EaSTCHEMen
dc.contributor.institutionUniversity of St Andrews.School of Chemistryen
dc.description.statusPeer revieweden

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