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Resonant Infrared Multiple Photon Dissociation Spectroscopy of Anionic Nucleotide Monophosphate Clusters
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SYSNO ASEP 0446133 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Resonant Infrared Multiple Photon Dissociation Spectroscopy of Anionic Nucleotide Monophosphate Clusters Author(s) Ligare, M. R. (US)
Rijs, A. M. (NL)
Berden, G. (NL)
Kabeláč, M. (CZ)
Nachtigallová, Dana (UOCHB-X) RID, ORCID
Oomens, J. (NL)
de Vries, M. S. (US)Number of authors 7 Source Title Journal of Physical Chemistry B. - : American Chemical Society - ISSN 1520-6106
Roč. 119, č. 25 (2015), s. 7894-7901Number of pages 8 s. Language eng - English Country US - United States Keywords DNA polymerase beta ; gas-phase conformations ; excited-state dynamics Subject RIV CF - Physical ; Theoretical Chemistry R&D Projects GAP208/12/1318 GA ČR - Czech Science Foundation (CSF) Institutional support UOCHB-X - RVO:61388963 UT WOS 000357139800012 EID SCOPUS 84933055310 DOI 10.1021/acs.jpcb.5b02222 Annotation We report mid-infrared spectra and potential energy surfaces of four anionic, 2'-deoxynucleotide-5'-monophosphates (dNMPs) and the ionic DNA pairs [dGMP-dCMP-H](1-), [dAMP-dTMP-H](1-) with a total charge of the complex equal to -1. We recorded IR action Spectra by resonant IR multiple-photon dissociation (IRMPD) using the FELIX free electron laser. The potential energy surface study employed an on-the-fly molecular dynamics quenching method (MD/Q), using a semiempirical AM1 method, followed by an optimization of the most stable structures using density functional theory. By employing infrared multiple-photon dissociation (IRMPD) spectroscopy in combination with high-level computational methods, we aim at a better understanding of the hydrogen bonding competition between the phosphate, moieties and the nucleobases. We find that, unlike in multimer double stranded DNA structures, the hydrogen bonds in these isolated nucleotide pairs are predominantly formed between the phosphate groups. This intermolecular interaction appears to exceed the stabilization energy resulting from base pairing and directs the overall cluster structure and alignment. Workplace Institute of Organic Chemistry and Biochemistry Contact asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Viktorie Chládková, Tel.: 232 002 434 Year of Publishing 2016
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