Please use this identifier to cite or link to this item: http://dr.iiserpune.ac.in:8080/xmlui/handle/123456789/7336
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dc.contributor.authorDATAR, AVDHOOTen_US
dc.contributor.authorPAITHANKAR, HARSHADen_US
dc.contributor.authorDeb, Pranaben_US
dc.contributor.authorCHUGH, JEETENDERen_US
dc.contributor.authorBagchi, Sayanen_US
dc.contributor.authorMUKHERJEE, ARNABen_US
dc.contributor.authorHAZRA, ANIRBANen_US
dc.date.accessioned2022-08-26T11:53:43Z
dc.date.available2022-08-26T11:53:43Z
dc.date.issued2022-08en_US
dc.identifier.citationJournal of Physical Chemistry B, 126(31), 5735–5743.en_US
dc.identifier.issn1520-6106en_US
dc.identifier.issn1520-5207en_US
dc.identifier.urihttps://doi.org/10.1021/acs.jpcb.2c02507en_US
dc.identifier.urihttp://dr.iiserpune.ac.in:8080/xmlui/handle/123456789/7336
dc.description.abstractBarbituric acid is believed to be a proto-RNA nucleobase that was used for biological information transfer on prebiotic earth before DNA and RNA in their present forms evolved. Nucleobases have various tautomeric forms and the relative stability of these forms is critical to their biological function. It has been shown that barbituric acid has a tri-keto form in the gas phase and an enol form in the solid state. However, its dominant tautomeric form in aqueous medium that is most relevant for biology has been investigated only to a limited extent and the findings are inconclusive. We have used multiple approaches, namely, molecular dynamics, quantum chemistry, NMR, and IR spectroscopy to determine the most stable tautomer of barbituric acid in solution. We find a delicate balance in the stability of the two tautomers, tri-keto and enol, which is tipped toward the enol as the extent of solvation by water increases.en_US
dc.language.isoenen_US
dc.publisherAmerican Chemical Societyen_US
dc.subjectCluster chemistryen_US
dc.subjectEnergyen_US
dc.subjectMolecular structureen_US
dc.subjectMoleculesen_US
dc.subjectNoncovalent interactionsen_US
dc.subject2022-AUG-WEEK4en_US
dc.subjectTOC-AUG-2022en_US
dc.subject2022en_US
dc.titleWater-Controlled Keto–Enol Tautomerization of a Prebiotic Nucleobaseen_US
dc.typeArticleen_US
dc.contributor.departmentDept. of Biologyen_US
dc.contributor.departmentDept. of Chemistryen_US
dc.identifier.sourcetitleJournal of Physical Chemistry Ben_US
dc.publication.originofpublisherForeignen_US
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