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dc.contributor.authorPomogaev, Valdimir A
dc.contributor.authorRamazanov, Ruslan R
dc.contributor.authorRuud, Kenneth
dc.contributor.authorArtyukhov, Victor Ya
dc.date.accessioned2019-01-18T08:39:35Z
dc.date.available2019-01-18T08:39:35Z
dc.date.issued2017-08-24
dc.description.abstractSpectroscopy is an important tool for detecting drug binding to amino acid sequences. One such important spectroscopic process is the fluorescence quenching due to charge transfer (CT) processes between a drug molecule and the chromophore center of Human Serum Albumin (HSA). We present a theoretical investigation of the CT occurring upon electronic excitation when a dimetridazole (Dmz) molecule incorporated in HSA interacts with tryptophan residue (Trp214). Structures of the donor–acceptor complexes were optimized using density-functional theory in vacuum as well as extracted from molecular dynamics (MD) trajectories of the Dmz and Trp214 complexes in HSA (Dmz&Trp214@HSA). Absorption, emission, and fluorescence quenching of the Trp214&Dmz complex in a large number of MD conformers were calculated using various quantum-mechanical approaches in order to generate statistical spectra that are then used for studying the CT between the non-bonded donor and the acceptor.en_US
dc.description.sponsorshipTomsk State University NOTURen_US
dc.descriptionAccepted manuscript version, licensed <a href=http://creativecommons.org/licenses/by-nc-nd/4.0/> CC BY-NC-ND 4.0.</a> Published version available at <a href=https://doi.org/10.1016/j.jphotochem.2017.08.041> https://doi.org/10.1016/j.jphotochem.2017.08.041</a>.en_US
dc.identifier.citationPomogaev, V.A., Ramazanov, R.R., Ruud, K. & Artyukhov, V.Y. (2018). Insight into the fluorescence quenching of Trp214 at HSA by the Dimetridazole ligand from simulation. <i>Journal of Photochemistry and Photobiology A: Chemistry, 354</i>, 86-100. https://doi.org/10.1016/j.jphotochem.2017.08.041en_US
dc.identifier.cristinIDFRIDAID 1560188
dc.identifier.doihttps://doi.org/10.1016/j.jphotochem.2017.08.041
dc.identifier.issn1010-6030
dc.identifier.issn1873-2666
dc.identifier.urihttps://hdl.handle.net/10037/14479
dc.language.isoengen_US
dc.publisherElsevieren_US
dc.relation.journalJournal of Photochemistry and Photobiology A: Chemistry
dc.relation.projectIDinfo:eu-repo/grantAgreement/RCN/SFF/179568/Norway/Centre for Theoretical and Computational Chemistry/CTCC/en_US
dc.rights.accessRightsopenAccessen_US
dc.subjectVDP::Mathematics and natural science: 400::Chemistry: 440en_US
dc.subjectVDP::Matematikk og Naturvitenskap: 400::Kjemi: 440en_US
dc.subjectHuman serum albuminen_US
dc.subjectTryptophan residueen_US
dc.subjectDimetridazole acceptoren_US
dc.subjectMolecular dynamicsen_US
dc.subjectQuantum-mechanicsen_US
dc.subjectCharge transferen_US
dc.titleInsight into the fluorescence quenching of Trp214 at HSA by the Dimetridazole ligand from simulationen_US
dc.typeJournal articleen_US
dc.typeTidsskriftartikkelen_US
dc.typePeer revieweden_US


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