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dc.contributor.authorRedivo, Len_US
dc.contributor.authorAnastasiadi, R-Men_US
dc.contributor.authorPividori, Men_US
dc.contributor.authorBerti, Fen_US
dc.contributor.authorPeressi, Men_US
dc.contributor.authorDi Tommaso, Den_US
dc.contributor.authorResmini, Men_US
dc.date.accessioned2019-01-23T11:38:15Z
dc.date.available2018-12-19en_US
dc.date.issued2019-02-20en_US
dc.identifier.urihttps://qmro.qmul.ac.uk/xmlui/handle/123456789/54891
dc.description.abstractThe recent discovery of the role of adenosine-analogues as neuroprotectants and cognitive enhancers has sparked interest in these molecules as new therapeutic drugs. Understanding the behavior of these molecules in solution and predicting their ability to self-assemble will accelerate new discoveries. We propose a computational approach based on density functional theory, a polarizable continuum solvation description of the aqueous environment, and an efficient search procedure to probe the potential energy surface, to determine the structure and thermodynamic stability of molecular clusters of adenosine analogues in solution, using caffeine as a model. The method was validated as a tool for the prediction of the impact of small structural variations on self-assembly using paraxanthine. The computational results were supported by isothermal titration calorimetry experiments. The thermodynamic parameters enabled the quantification of the actual percentage of dimer present in solution as a function of concentration. The data suggest that both caffeine and paraxanthine are present at concentrations comparable to the ones found in biological samples.en_US
dc.format.extent4258 - 4267en_US
dc.languageengen_US
dc.relation.ispartofPhys Chem Chem Physen_US
dc.rightsOpen Access Article. Published on 15 January 2019. Downloaded on 1/23/2019 11:33:27 AM. This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
dc.rightsAttribution 3.0 United States*
dc.rights.urihttp://creativecommons.org/licenses/by/3.0/us/*
dc.titlePrediction of self-assembly of adenosine analogues in solution: a computational approach validated by isothermal titration calorimetry.en_US
dc.typeArticle
dc.rights.holder© The Author(s) 2019
dc.identifier.doi10.1039/c8cp05647aen_US
pubs.author-urlhttps://www.ncbi.nlm.nih.gov/pubmed/30644470en_US
pubs.issue8en_US
pubs.notesNot knownen_US
pubs.publication-statusPublisheden_US
pubs.volume21en_US
rioxxterms.funderDefault funderen_US
rioxxterms.identifier.projectDefault projecten_US


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Open Access Article. Published on 15 January 2019. Downloaded on 1/23/2019 11:33:27 AM. This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Except where otherwise noted, this item's license is described as Open Access Article. Published on 15 January 2019. Downloaded on 1/23/2019 11:33:27 AM. This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.