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dc.contributor.authorMarques, Igor
dc.contributor.authorCosta, Pedro M.R.
dc.contributor.authorMiranda, Margarida Q.
dc.contributor.authorBusschaert, Nathalie
dc.contributor.authorHowe, Ethan N.W.
dc.contributor.authorClarke, Harriet J.
dc.contributor.authorHaynes, Cally J.E.
dc.contributor.authorKirby, Isabelle L.
dc.contributor.authorRodilla, Ananda M.
dc.contributor.authorPérez-Tomás, Ricardo
dc.contributor.authorGale, Philip A.
dc.contributor.authorFélix, Vítor
dc.date.accessioned2019-08-26
dc.date.available2019-08-26
dc.date.issued2018-06-29
dc.identifier.citationMarques, I., Costa, P. M. R., Q. Miranda, M., Busschaert, N., Howe, E. N. W., Clarke, H. J., … Félix, V. (2018). Full elucidation of the transmembrane anion transport mechanism of squaramides using in silico investigations. Physical Chemistry Chemical Physics, 20(32), 20796–20811. https://doi.org/10.1039/c8cp02576ben_AU
dc.identifier.urihttp://hdl.handle.net/2123/20953
dc.description.abstractA comprehensive experimental and theoretical investigation of the transmembrane chloride transport promoted by four series of squaramide derivatives, with different degrees of fluorination, number of convergent N–H binding units and conformational shapes, is reported. The experimental chloride binding and transport abilities of these small synthetic molecules in liposomes were rationalised with quantum descriptors and molecular dynamics simulations in POPC bilayers. The tripodal tren-based compounds, with three squaramide binding motifs, have high chloride affinity, isolating the anion from water molecules within the membrane model and preventing its release to the aqueous phase, in agreement with the absence of experimental transport activity. In contrast, the symmetrical monosquaramides, with moderate chloride binding affinity, are able to bind and release chloride either in the aqueous phase or at the membrane interface level, in line with experimentally observed high transport activity. The PMF profiles associated with the diffusion of these free transporters and their chloride complexes across phospholipid bilayers show that the assisted chloride translocation is thermodynamically favoured.en_AU
dc.description.sponsorshipARC, EPSRC, Wolfson Foundation, The Royal Societyen_AU
dc.language.isoenen_AU
dc.publisherRoyal Society of Chemistryen_AU
dc.relationARC DP170100118, DP180100612 and LE180100050en_AU
dc.subjectIn silicoen_AU
dc.subjectAnion transporten_AU
dc.titleFull elucidation of the transmembrane anion transport mechanism of squaramides using in silico investigationsen_AU
dc.typeArticleen_AU
dc.subject.asrc030302en_AU
dc.identifier.doi10.1039/c8cp02576b
dc.type.pubtypePre-printen_AU


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