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Tautomers of a Fluorescent G Surrogate and Their Distinct Photophysics Provide Additional Information Channels (35 views)

Sholokh M, Improta R, Mori M, Sharma R, Kenfack C, Shin D, Voltz K, Stote RH, Zaporozhets OA, Botta M, Tor Y, Mely Y

Angew Chem Int Ed (ISSN: 1521-3773electronic, 1433-7851linking), 2016 Jun 8; N/D: N/D-N/D.

Abstract
Thienoguanosine (th G) is an isomorphic nucleoside analogue acting as a faithful fluorescent substitute of G, with respectable quantum yield in oligonucleotides. Photophysical analysis of th G reveals the existence of two ground-state tautomers with significantly shifted absorption and emission wavelengths, and high quantum yield in buffer. Using (TD)-DFT calculations, the tautomers were identified as the H1 and H3 keto-amino tautomers. When incorporated into the loop of (-)PBS, the (-)DNA copy of the HIV-1 primer binding site, both tautomers are observed and show differential sensitivity to protein binding. The red-shifted H1 tautomer is strongly favored in matched (-)/(+)PBS duplexes, while the relative emission of the H3 tautomer can be used to detect single nucleotide polymorphisms. These tautomers and their distinct environmental sensitivity provide unprecedented information channels for analyzing G residues in oligonucleotides and their complexes.

Affiliations ▼
*** IBB - CNR Affiliation

Laboratoire de Biophotonique et Pharmacologie, Faculte de Pharmacie, UMR 7213 CNRS, Universite de Strasbourg, 74 route du Rhin, 67401, Illkirch, France., Department of Chemistry, Kyiv National Taras Shevchenko University, 60 Volodymyrska street, 01033, Kyiv, Ukraine., Consiglio Nazionale delle Ricerche, Istituto di Biostrutture e Bioimmagini, Via Mezzocannone 16, 80134, Napoli, Italy., Dipartimento di Biotecnologie, Chimica e Farmacia, Universita degli Studi di Siena, Via Aldo Moro 2, 53100, Siena, Italy., Center for Life Nano Science@Sapienza, Istituto Italiano di Tecnologia, viale Regina Elena 291, 00161, Roma, Italy., Laboratoire O'Optique et Applications, Centre de Physique Atomique Moleculaire et Optique Quantique, Universite de Douala, BP 8580, Douala, Cameroon., Department of Chemistry and Biochemistry, University of California, San Diego, 9500 Gilman Dr, La Jolla, CA, 92093-0358, USA., Department of Integrative Structural Biology, Institut de Genetique et de Biologie Moleculaire et Cellulaire, INSERM U964 UMR 7104 CNRS, Universite de Strasbourg, 67400, Illkirch, France., Department of Chemistry and Biochemistry, University of California, San Diego, 9500 Gilman Dr, La Jolla, CA, 92093-0358, USA. ytor@ucsd.edu., Laboratoire de Biophotonique et Pharmacologie, Faculte de Pharmacie, UMR 7213 CNRS, Universite de Strasbourg, 74 route du Rhin, 67401, Illkirch, France. yves.mely@unistra.fr.,

Details ▼
Impact factor: 11.994, 5-year impact factor: 11.838

Paper type: Journal Article,

Keywords: Ab Initio Calculations, Fluorescence, Molecular Modeling, Nucleic Acids, Tautomerism,

Url: Not available.

References ▼
Not available.

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* Electronic spectroscopy of a solvatochromic dye in water: comparison of static cluster/implicit and dynamical/explicit solvent models on structures and energies (16 views)
Cerezo J, Petrone A, Avila Ferrer FJ, Donati G, Santoro F, Improta R, Rega N
Theoretical Chemistry Accounts, 2016 Dec; N/D: N/D-N/D.

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* Computing the Absorption and Emission Spectra of 5-Methylcytidine in Different Solvents: A Test-Case for Different Solvation Models (16 views)
Martinez-fernandez L, Pepino AJ, Segarra-marti J, Banyasz A, Garavelli M, Improta R
J Chem Theory Comput (ISSN: 1549-9626electronic, 1549-9618linking), 2016 Sep 13; 12(9): 4430-4439.

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* Intramolecular vibrational redistribution in the non-radiative excited state decay of uracil in the gas phase: An ab initio molecular dynamics study (51 views)
Carbonniere P, Pouchan C, Improta R
Phys Chem Chem Phys (ISSN: 1463-9076, 1463-3907, 1463-9084electronic), 2015; 17(17): 11615-11626.

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* Efficient UV-induced charge separation and recombination in an 8-oxoguanine-containing dinucleotide (67 views)
Zhang Y, Dood J, Beckstead AA, Li X-B, Nguyen KV, Burrows CJ, Improta R, Kohler B
Proc Natl Acad Sci U S A (ISSN: 0027-8424, 1091-6490, 0027-8424print), 2014 Sep 12; 111(32): 11612-11617.

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Mode-specific vibrational relaxation of photoexcited guanosine 5'-monophosphate and its acid form: a femtosecond broadband mid-IR transient absorption and theoretical study (11 views)
Zhang Y, Improta R, Kohler B
Phys Chem Chem Phys (ISSN: 1463-9084electronic, 1463-9076linking), 2014 Jan 28; 16(4): 1487-1499.

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* Effects of molecular dynamics and solvation on the electronic structure of molecular probes (54 views)
Caruso P, Causà M, Cimino P, Crescenzi O, D'Amore M, Improta R, Pavone M, Rega N
Theor Chem Acc (ISSN: 1432-881x), 2012 Apr; 131(4): 1211-1212.

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* Vibrationally resolved absorption and emission spectra of dithiophene in the gas phase and in solution by first-principle quantum mechanical calculations (50 views)
Stendardo E, Avila FJA, Santoro F, Improta R
J Chem Theory Comput (ISSN: 1549-9618, 1549-9626electronic, 1549-9618linking), 2012; 8(11): 4483-4493.

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* Computing the inhomogeneous broadening of electronic transitions in solution: A first-principle quantum mechanical approach (47 views)
Avila FF, Improta R, Santoro F, Barone V
Phys Chem Chem Phys (ISSN: 1463-9076, 1463-3907, 1463-9084electronic), 2011; 13(38): 17007-17012.

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* Stability of single sheet GNNQQNY aggregates analyzed by replica exchange molecular dynamics: antiparallel versus parallel association (60 views)
Vitagliano L, Esposito L, Pedone C, De Simone A
Biochem Biophys Res Commun (ISSN: 1090-2104, 0006-291x, 1090-2104electronic), 2008 Dec 26; 377(4): 1036-1041.

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* Ab initio calculations of absorption spectra of large molecules in solution: Coumarin C153 (50 views)
Improta R, Barone V, Santoro F
Angew Chem Int Ed (ISSN: 1433-7851, 1521-3773electronic), 2007; 46(3): 405-408.

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* A Parameter Free Quantum Mechanical Approach To The Calculation Of Electron Transfer Rates For Large Systems In Solution (37 views)
Improta R, Barone V, Newton MD
Chemphyschem (ISSN: 1439-4235, 1439-7641, 1439-7641electronic), 2006 Jun 12; 7(6): 1211-1215.

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* A computational protocol to probe the role of solvation effects on the reduction potential of azurin mutants (39 views)
Barone V, De Rienzo F, Langella E, Menziani MC, Rega N, Sola M
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12 Records (12 excluding Abstracts and Conferences).
Total impact factor: 56.72 (56.72 excluding Abstracts and Conferences).
Total 5-year impact factor: 57.441 (57.441 excluding Abstracts and Conferences).



Your bibliography query: (([btitle, keywords, abstract] INITIO AND [btitle, keywords, abstract] CALCULATIONS)) AND NOT [id] = 53284



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