caa a22 4500 605511284 CHVBK 20210128100650.0 cr unu---uuuuu 210128e20150901xx s 000 0 eng 10.1007/s00894-015-2788-9 doi (NATIONALLICENCE)springer-10.1007/s00894-015-2788-9 A computational study of the interaction between dopamine and DNA/RNA nucleosides [Elektronische Daten] [Katarína Skúpa, Milan Melicherčík, Ján Urban] The interaction between protonated dopamine and neutral RNA and DNA nucleosides was studied by means of density functional theory calculations in vacuum and in implicit water. On the most stable complexes formed with each of the nucleosides, the vertical absorption excitation energies were evaluated and compared with the values of separated dopamine and corresponding nucleoside. The most stable complex was formed with guanosine and the spectral changes in this complex resulted in a significant reduction of the oscillator strength of the first dopamine's transition. In the first guanosine's transition, a redshift of 0.2eV was found combined with a reduction of the oscillator strength. Springer-Verlag Berlin Heidelberg, 2015 Dopamine nationallicence Excitation nationallicence Interaction nationallicence Nucleoside nationallicence Skúpa Katarína Faculty of Mathematics, Physics and Informatics, Comenius University in Bratislava, Bratislava, Slovakia aut Melicherčík Milan Faculty of Mathematics, Physics and Informatics, Comenius University in Bratislava, Bratislava, Slovakia aut Urban Ján Faculty of Mathematics, Physics and Informatics, Comenius University in Bratislava, Bratislava, Slovakia aut Journal of Molecular Modeling Springer Berlin Heidelberg 21/9(2015-09-01), 1-10 1610-2940 21:9<1 2015 21 894 https://doi.org/10.1007/s00894-015-2788-9 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00894-015-2788-9 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Skúpa Katarína Faculty of Mathematics, Physics and Informatics, Comenius University in Bratislava, Bratislava, Slovakia aut NATIONALLICENCE 700 1- Melicherčík Milan Faculty of Mathematics, Physics and Informatics, Comenius University in Bratislava, Bratislava, Slovakia aut NATIONALLICENCE 700 1- Urban Ján Faculty of Mathematics, Physics and Informatics, Comenius University in Bratislava, Bratislava, Slovakia aut NATIONALLICENCE 773 0- Journal of Molecular Modeling Springer Berlin Heidelberg 21/9(2015-09-01), 1-10 1610-2940 21:9<1 2015 21 894