Quantum mechanical calculations unveil the structure and properties of the absorbing and emitting excited electronic states of guanine quadruplex (1085 views)
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2014 Jun 23; 20(26): 8106-8115.
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Paper type: Journal Article, Research Support, Non-U. S. Gov'T,
Impact factor: 5.731, 5-year impact factor: 5.635
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Keywords: Density Functional Calculations, Excited States, Optical Spectra, Quadruplex, Charge Transfer, Continuum Mechanics, Density Functional Theory, Dimers, Electronic Properties, Monomers, Quantum Theory, Solvents, Topology, Absorption And Fluorescence Spectra, Electronic Circular Dichroism, Electronic Excited State, Polarizable Continuum Model, Quantum-Mechanical Calculation, Quantum-Mechanical Study, Positive Ions,
Affiliations:
*** IBB - CNR ***
Istituto Biostrutture e Bioimmagini, Consiglio Nazionale Delle Ricerche, Via Mezzocannone 16, I-80134, Napoli, Italy
References:
Not available.
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2014 Jun 23; 20(26): 8106-8115.
Export to BibTeX Export to EndNote
Paper type: Journal Article, Research Support, Non-U. S. Gov'T,
Impact factor: 5.731, 5-year impact factor: 5.635
Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-84902964600&partnerID=40&md5=e5609a4946c1249ebc6b6f499a5559ad
Keywords: Density Functional Calculations, Excited States, Optical Spectra, Quadruplex, Charge Transfer, Continuum Mechanics, Density Functional Theory, Dimers, Electronic Properties, Monomers, Quantum Theory, Solvents, Topology, Absorption And Fluorescence Spectra, Electronic Circular Dichroism, Electronic Excited State, Polarizable Continuum Model, Quantum-Mechanical Calculation, Quantum-Mechanical Study, Positive Ions,
Affiliations:
*** IBB - CNR ***
Istituto Biostrutture e Bioimmagini, Consiglio Nazionale Delle Ricerche, Via Mezzocannone 16, I-80134, Napoli, Italy
References:
Not available.
Quantum mechanical calculations unveil the structure and properties of the absorbing and emitting excited electronic states of guanine quadruplex
Herein, a full quantum mechanical study, in solution, of several models of guanine-quadruplex helices, both parallel and antiparallel, containing up to eight guanine residues, in their electronic excited state is reported. By exploiting TD-DFT calculations and including solvent effects by the polarizable continuum model, we provide the first atomistic description of the processes triggered by the absorption of UV light, reproducing and assigning the experimental optical and electronic circular dichroism spectra. The absorbing excited states are delocalized over multiple bases, whereas emission involves a stacked guanine dimer or a monomer. Several states, with a varying degree of localization and charge-transfer character, rule the photoexcited dynamics, which are deeply affected by the quadruplex topology. The lowest excited-state minimum for parallel quadruplex is an asymmetric excimer involving two stacked guanines, with a small charge transfer character, whereas for the anti-parallel structure, with the same topology of the thrombin binding aptamer, it is a fully symmetric excimer, characterized by a strong decrease of the stacking distance. A monomer-like decay path is the most relevant nonradiative decay pathway. Insights on the effect of the ions (K+ or Na+) on the excited state decay are also provided. Shedding light on quadruple helices: Quantum mechanical calculations show what happens when a guanine quadruplex absorbs UV radiation, allowing the assignment of the absorption and fluorescence spectra and giving insights into the factors ruling their photoexcited behavior (see figure). © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
Herein, a full quantum mechanical study, in solution, of several models of guanine-quadruplex helices, both parallel and antiparallel, containing up to eight guanine residues, in their electronic excited state is reported. By exploiting TD-DFT calculations and including solvent effects by the polarizable continuum model, we provide the first atomistic description of the processes triggered by the absorption of UV light, reproducing and assigning the experimental optical and electronic circular dichroism spectra. The absorbing excited states are delocalized over multiple bases, whereas emission involves a stacked guanine dimer or a monomer. Several states, with a varying degree of localization and charge-transfer character, rule the photoexcited dynamics, which are deeply affected by the quadruplex topology. The lowest excited-state minimum for parallel quadruplex is an asymmetric excimer involving two stacked guanines, with a small charge transfer character, whereas for the anti-parallel structure, with the same topology of the thrombin binding aptamer, it is a fully symmetric excimer, characterized by a strong decrease of the stacking distance. A monomer-like decay path is the most relevant nonradiative decay pathway. Insights on the effect of the ions (K+ or Na+) on the excited state decay are also provided. Shedding light on quadruple helices: Quantum mechanical calculations show what happens when a guanine quadruplex absorbs UV radiation, allowing the assignment of the absorption and fluorescence spectra and giving insights into the factors ruling their photoexcited behavior (see figure). © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
Quantum mechanical calculations unveil the structure and properties of the absorbing and emitting excited electronic states of guanine quadruplex
Quantum mechanical calculations unveil the structure and properties of the absorbing and emitting excited electronic states of guanine quadruplex
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Romanucci V, Milardi D, Campagna T, Gaglione M, Messere A, D'Urso A, Crisafi E, La Rosa C, Zarrelli A, Balzarini J, Di Fabio G
* Synthesis, biophysical characterization and anti-HIV activity of d(TG(3)AG) Quadruplexes bearing hydrophobic tails at the 5 '-end (672 views)
Bioorg Med Chem (ISSN: 0968-0896, 1464-3391, 0968-0896linking), 2014 Feb 1; 22(3): 960-966.
Impact Factor: 2.793
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Russo Krauss I, Parkinson GN, Merlino A, Mattia CA, Randazzo A, Novellino E, Mazzarella L, Sica F
* A regular thymine tetrad and a peculiar supramolecular assembly in the first crystal structure of an all-LNA G-quadruplex (945 views)
Acta Crystallogr D Biol Crystallogr (ISSN: 0907-4449, 0907-4449linking), 2014 Feb; 70(2): 362-370.
Impact Factor: 7.232
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Pica A, Russo Krauss I, Merlino A, Nagatoishi S, Sugimoto N, Sica F
* Dissecting the contribution of thrombin exosite I in the recognition of thrombin binding aptamer (911 views)
Febs Journal (ISSN: 1742-464x), 2013 Dec; 280(24): 6581-6588.
Impact Factor: 3.986
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Russo Krauss I, Pica A, Merlino A, Mazzarella L, Sica F
* Duplex-quadruplex motifs in a peculiar structural organization cooperatively contribute to thrombin binding of a DNA aptamer (2425 views)
Acta Crystallogr D Biol Crystallogr (ISSN: 0907-4449, 0907-4449linking), 2013 Dec; 69(12): 2403-2411.
Impact Factor: 7.232
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Russo Krauss I, Merlino A, Vergara A, Sica F
* An overview of biological macromolecule crystallization (1582 views)
Int J Mol Sc (ISSN: 1422-0067, 1661-6596, 1422-0067electronic), 2013 May 31; 14(6): 11643-11691.
Impact Factor: 2.339
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Banyasz A, Gustavsson T, Onidas D, Changenet-Barret P, Markovitsi D, Improta R
* Multi-pathway excited state relaxation of adenine oligomers in aqueous solution: A joint theoretical and experimental study (829 views)
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2013 Mar; 19(11): 3762-3774.
Impact Factor: 5.696
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Russo Krauss I, Pica A, Merlino A, Mazzarella L, Sica F
* Duplex-Quadruplex Motifs In A Novel Structural Organization Cooperatively Contribute To Thrombin Binding Of Hd22-27mer (598 views)
Acta Crystallogr D Biol Crystallogr (ISSN: 0907-4449, 0907-4449linking), 2013; D69: 2403-2411.
Impact Factor: 7.232
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Santoro F, Improta R, Avila Ferrer FJ, Segado M, Lami A
* The interplay between neutral exciton and charge transfer states in single-strand polyadenine: A quantum dynamical investigation (845 views)
Photochem Photobiol Sci (ISSN: 1474-905x), 2013; 12(8): 1527-1543.
Impact Factor: 2.939
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Improta R
* Photophysics and photochemistry of thymine deoxy-dinucleotide in water: A PCM/TD-DFT quantum mechanical study (611 views)
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2012 Dec 13; 116(49): 14261-14274.
Impact Factor: 3.607
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Banyasz A, Douki T, Improta R, Gustavsson T, Onidas D, Vaya I, Perron M, Markovitsi D
* Electronic excited states responsible for dimer formation upon UV absorption directly by thymine strands: Joint experimental and theoretical study (743 views)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2012 Sep 12; 134(36): 14834-14845.
Impact Factor: 10.677
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Hua Y, Changenet-Barret P, Improta R, Vaya I, Gustavsson T, Kotlyar AB, Zikich D, Sket P, Plavec J, Markovitsi D
* Cation effect on the electronic excited states of guanine nanostructures studied by time-resolved fluorescence spectroscopy (767 views)
J Phys Chem C (ISSN: 1932-7447), 2012 Jul 12; 116(27): 14682-14689.
Impact Factor: 4.814
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Musumeci D, Oliviero G, Roviello GN, Bucci EM, Piccialli G
* G-quadruplex-forming oligonucleotide conjugated to magnetic nanoparticles: Synthesis, characterization, and enzymatic stability assays (1519 views)
Bioconjug Chem (ISSN: 1043-1802, 1520-4812, 1520-4812electronic), 2012 Mar 21; 23(3): 382-391.
Impact Factor: 4.58
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Biemann L, Kovalenko SA, Kleinermanns K, Mahrwald R, Markert M, Improta R
* Excited state proton transfer is not involved in the ultrafast deactivation of Guanine-cytosine pair in solution (803 views)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2011 Dec 14; 133(49): 19664-19667.
Impact Factor: 9.907
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Improta R, Barone V
* Interplay between "neutral" and "charge-transfer" excimers rules the excited state decay in adenine-rich polynucleotides (1050 views)
Angew Chem Int Ed (ISSN: 1433-7851, 1521-3773electronic, 1433-7851linking), 2011 Dec 9; 50(50): 12016-12019.
Impact Factor: 13.455
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Haider SM, Autiero I, Neidle S
Surface area accessibility and the preferred topology of telomeric DNA quadruplex-ligand complexes (215 views)
Biochimie (ISSN: 0300-9084linking), 2011 Aug; 93 (8 ): 1275-1279.
Impact Factor:
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Picconi D, Barone V, Lami A, Santoro F, Improta R
* The Interplay between ππ*/nπ* excited states in gas-phase thymine: A quantum dynamical study (557 views)
Chemphyschem (ISSN: 1439-4235, 1439-7641, 1439-7641electronic), 2011 Jul 11; 12(10): 1957-1968.
Impact Factor: 3.412
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Banyasz A, Karpati S, Mercier Y, Reguero M, Gustavsson T, Markovitsi D, Improta R
* The peculiar spectral properties of amino-substituted uracils: A combined theoretical and experimental study (665 views)
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2010 Oct 7; 114(39): 12708-12719.
Impact Factor: 3.603
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Changenet-Barret P, Emanuele E, Gustavsson T, Improta R, Kotlyar AB, Markovitsi D, Vaya I, Zakrzewska K, Zikich D
* Optical properties of guanine nanowires: Experimental and theoretical study (542 views)
J Phys Chem C (ISSN: 1932-7447), 2010 Sep 2; 114(34): 14339-14346.
Impact Factor: 4.524
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Russo Krauss I, Merlino A, Randazzo A, Mazzarella L, Sica F
* Crystallization and preliminary X-ray analysis of the complex of human alpha-thrombin with a modified thrombin-binding aptamer (678 views)
Nucleosides Nucleotides Nucleic Acids (ISSN: 1744-3091, 1744-4309, 1532-2335electronic), 2010 Aug 1; 66(Pt8): 961-963.
Impact Factor: 0.563
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Gustavsson T, Improta R, Markovitsi D
DNA/RNA: Building blocks of life under UV irradiation (532 views)
J Phys Chem Lett (ISSN: 1948-7185, 1948-7185electronic, 1948-7185linking), 2010 Jul 1; 1(13): 2025-2030.
Impact Factor: 6.687
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Improta R, Santoro F, Barone V, Lami A
* Vibronic model for the quantum dynamical study of the competition between bright and charge-transfer excited states in single-strand polynucleotides: the adenine dimer case (494 views)
J Phys Chem A (ISSN: 1089-5639, 1520-5215electronic, 1089-5639linking), 2009 Dec 31; 113(52): 15346-15354.
Impact Factor: 2.899
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Improta R, Barone V
* PCM/TD-DFT study of the two lowest excited states of uracil derivatives in solution: The effect of the functional and of the cavity model (535 views)
J Mol Struct Theochem (ISSN: 0166-1280), 2009 Nov 30; 914(1-3): 87-93.
Impact Factor: 1.216
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Karunakaran V, Kleinermanns K, Improta R, Kovalenko SA
* Photoinduced dynamics of guanosine monophosphate in water from broad-band transient absorption spectroscopy and quantum-chemical calculations (529 views)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2009; 131(16): 5839-5850.
Impact Factor: 8.58
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Santoro F, Barone V, Improta R
* The Excited States Decay Of The A-T Dna: A Pcm/Td-Dft Study In Aqueous Solution Of The (9-Methyl-Adenine) 2 (1-Methyl-Thymine) 2 Stacked Tetramer (570 views)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2009; 131(42): 15232-15245.
Impact Factor: 8.58
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Mercier Y, Santoro F, Reguero M, Improta R
* The decay from the dark nπ* excited state in uracil: An integrated CASPT2/CASSCF and PCM/TD-DFT study in the gas phase and in water (578 views)
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2008 Sep 4; 112(35): 10769-10772.
Impact Factor: 4.189
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Improta R, Barone V
The excited states of adenine and thymine nucleoside and nucleotide in aqueous solution: A comparative study by time-dependent DFT calculations (587 views)
Theor Chem Acc (ISSN: 1432-881x), 2008 Jul; 120(4-6): 491-497.
Impact Factor: 2.37
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Gustavsson T, Bányász A, Sarkar N, Markovitsi D, Improta R
* Assessing solvent effects on the singlet excited state lifetime of uracil derivatives: A femtosecond fluorescence upconversion study in alcohols and D2O (537 views)
Chem Phys (ISSN: 0301-0104), 2008 Jun 23; 350(1-3): 186-192.
Impact Factor: 1.961
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Gustavsson T, Banyasz A, Sarkar N, Markovitsi D, Improta R
* Statin: New life for an old drug (816 views)
Pharmacol Res Academic Press, 2008 Jun 23; 350(1-3): 1-2.
Impact Factor: 3.976
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Santoro F, Lami A, Improta R, Bloino J, Barone V
* Effective method for the computation of optical spectra of large molecules at finite temperature including the Duschinsky and Herzberg-Teller effect: The Qx band of porphyrin as a case study (1166 views)
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2008 Jun 14; 128(22): 17-17.
Impact Factor: 3.149
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Santoro F, Barone V, Improta R
* Can TD-DFT calculations accurately describe the excited states behavior of stacked nucleobases? The cytosine dimer as a test case (539 views)
J Comput Chem (ISSN: 0192-8651, 1096-987xelectronic, 0192-8651linking), 2008 Apr 30; 29(6): 957-964.
Impact Factor: 3.39
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Improta R
The Excited States Of Pi-Stacked 9-Methyl Adenine Oligomers: A Td-Dft Study In Aqueous Solution (327 views)
Physical Chemistry Chemical Physics, 2008; 10: 2656-2664.
Impact Factor: 2.028
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Santoro F, Lami A, Improta R, Barone V
* Effective method to compute vibrationally resolved optical spectra of large molecules at finite temperature in the gas phase and in solution (881 views)
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2007 May 14; 126(18): 184102-184102.
Impact Factor: 3.044
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Santoro F, Barone V, Benzi C, Improta R
* Excited state properties of sizable molecules in solution: From structure to reactivity (635 views)
Theor Chem Acc (ISSN: 1432-881x), 2007 May; 117(5-6): 1073-1084.
Impact Factor: 2.537
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Santoro F, Improta R, Lami A, Bloino J, Barone V
* Effective method to compute Franck-Condon integrals for optical spectra of large molecules in solution (507 views)
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2007 Feb 28; 126(8): 084509-084509.
Impact Factor: 3.044
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Improta R, Barone V, Santoro F
* Ab initio calculations of absorption spectra of large molecules in solution: Coumarin C153 (871 views)
Angew Chem Int Ed (ISSN: 1433-7851, 1521-3773electronic, 1433-7851linking), 2007; 46(3): 405-408.
Impact Factor: 10.031
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Santoro F, Improta R, Lami A, Bloino J, Barone V
* Erratum: Effective Method To Compute Franck-Condon Integrals For Optical Spectra Of Large Molecules In Solution (699 views)
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2007; 126(16): N/D-N/D.
Impact Factor: 3.247
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Santoro F, Barone V, Improta R
* Influence of base stacking on excited-state behavior of polyadenine in water, based on time-dependent density functional calculations (1252 views)
P Natl Acad Sci Usa (ISSN: 0027-8424, 1091-6490, 0027-8424print), 2007; 104(24): 9931-9936.
Impact Factor: 9.598
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Santoro F, Barone V, Gustavsson T, Improta R
* Solvent effect on the singlet excited-state lifetimes of nucleic acid bases: A computational study of 5-fluorouracil and uracil in acetonitrile and water (1597 views)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2006 Dec 20; 128(50): 16312-16322.
Impact Factor: 7.696
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Barone V, Newton MD, Improta R
* Dissociative electron transfer in donor - Peptide - Acceptor systems: Results for kinetic parameters from a density functional/polarizable continuum model (586 views)
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2006 Jun 29; 110(25): 12632-12639.
Impact Factor: 4.115
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Improta R, Antonello S, Formaggio F, Maran F, Rega N, Barone V
* Understanding Electron Transfer across Negatively-Charged Aib Oligopeptides (1281 views)
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2005 Jan 20; 109(2): 1023-1033.
Impact Factor: 4.033
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Barone V, Formaggio F, Improta R, Polo F, Maran F
* Electron transfer to and conformational preferences of Aib oligo-peptides (676 views)
Proc Electrochem Soc, 2004; 10: 29-32.
Impact Factor: 0
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Improta R, Kudin KN, Scuseria GE, Barone V
* Structure and magnetic properties of nitroxide molecular crystals by density functional calculations employing periodic boundary conditions (582 views)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2002 Jan 9; 124(1): 113-120.
Impact Factor: 6.201
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* Binding of G-quadruplex DNA and serum albumins by synthetic non-proteinogenic amino acids: Implications for c-Myc-related anticancer activity and drug delivery (15 views) (PDF 11 views)
Molecular Therapeutics Nucleic Acids, 2025 Apr 2025; 36: 102478-102478.
Impact Factor: 6.5
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Falanga AP, Piccialli I, Greco F, D'Errico S, Nolli MG, Borbone N, Oliviero G, Roviello GN
* Nanostructural Modulation of G-Quadruplex DNA in Neurodegeneration: Orotate Interaction Revealed Through Experimental and Computational Approaches (32 views)
Journal Of Neurochemistry, 2025 Jan 20; N/D: N/D-N/D.
Impact Factor: 4.2
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Giunta D, Roviello GN, Solinas M
* Design and synthesis of new benzoxazole derivatives and study of their interactions with a G4 model by UV spectroscopy and in silico methods (283 views)
Journal Of Molecular Liquids, 2024 Jul; N/D: N/D-N/D.
Impact Factor: 5.3
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Napolitano E, Criscuolo A, Riccardi C, Esposito CL, Catuogno S, Coppola G, Roviello GN, Montesarchio D, Musumeci D
* Directing in Vitro Selection towards G-quadruplex-forming Aptamers to Inhibit HMGB1 Pathological Activity (291 views)
Angewandte Chemie, 2024 Feb 15; https://doi.org/10.1: N/D-N/D.
Impact Factor: 16.6
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Scognamiglio PL, Vicidomini C, Roviello GN
* Dancing with Nucleobases: Unveiling the Self-Assembly Properties of DNA and RNA Base-Containing Molecules for Gel Formation (373 views)
Gels, 2023 Dec 23; 10: 16-16.
Impact Factor: 4.6
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Falanga AP, Terracciano M, Oliviero G, Roviello GN, Borbone N
* Exploring the relationship between G-quadruplex nucleic acids and plants: from plant G-quadruplex function to phytochemical G4 ligands with pharmaceutic potential (380 views)
Pharmaceutics, 2022 Nov 4; N/D: N/D-N/D.
Impact Factor: 6.525
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Greco F, Musumeci D, Borbone N, Falanga AP, D , #xerrico S, Terracciano M, Piccialli I, Roviello GN, Oliviero G
* Exploring the Parallel G-Quadruplex Nucleic Acid World: A Spectroscopic and Computational Investigation on the Binding of the c-myc Oncogene NHE III1 Region by the Phytochemical Polydatin (433 views)
Molecules (ISSN: 1420-3049linking, 1420-3049electronic), 2022 May 7; 27(9): 2997-3006.
Impact Factor: 4.412
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Platella C, Capasso D, Riccardi C, Musumeci D, Dellagreca M, Montesarchio D
* Natural compounds from Juncus plants interacting with telomeric and oncogene G-quadruplex structures as potential anticancer agents (298 views)
Org Biomol Chem (ISSN: 1477-0520linking, 1477-0539electronic), 2021 Nov 8; N/D: N/D-N/D.
Impact Factor: 3.876
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Platella C, Gaglione R, Napolitano E, Arciello A, Pirota V, Doria F, Musumeci D, Montesarchio D
* DNA Binding Mode Analysis of a Core-Extended Naphthalene Diimide as a Conformation-Sensitive Fluorescent Probe of G-Quadruplex Structures (313 views)
Int J Mol Sc (ISSN: 1422-0067linking, 1422-0067electronic), 2021 Sep 30; 22 (19 ): N/D-N/D.
Impact Factor: 2.598
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Balanikas E, Martinez-fernandez L, Improta R, Podbevšek P, Baldacchino G, Markovitsi D
* The Structural Duality of Nucleobases in Guanine Quadruplexes Controls Their Low-Energy Photoionization (331 views)
J Phys Chem Lett (ISSN: 1948-7185linking, 1948-7185electronic), 2021 Sep 2; 12(34): 8309-8313.
Impact Factor: 6.475
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Asha H, Green JA, Martinez-fernandez L, Esposito L, Improta R
* Electronic Circular Dichroism Spectra of DNA Quadruple Helices Studied by Molecular Dynamics Simulations and Excitonic Calculations including Charge Transfer States (384 views)
Molecules (ISSN: 1420-3049linking, 1420-3049electronic), 2021 Aug 7; 26(16): N/D-N/D.
Impact Factor: 4.411
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Wang X, Martínez-fernández L, Zhang Y, Zhang K, Improta R, Kohler B, Xu J, Chen J
* Solvent-Dependent Stabilization of a Charge Transfer State is the Key to Ultrafast Triplet State Formation in an Epigenetic DNA Nucleoside (293 views)
Chemistry (ISSN: 0947-6539linking, 1521-3765electronic), 2021 Jul 26; 27(42): 10932-10940.
Impact Factor: 5.236
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Troisi R, Balasco N, Santamaria A, Vitagliano L, Sica F
* Structural and functional analysis of the simultaneous binding of two duplex/quadruplex aptamers to human α-thrombin (365 views)
Int J Biol Macromol (ISSN: 0141-8130linking, 1879-0003electronic), 2021 Jun 30; 181: 858-867.
Impact Factor: 5.162
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Mulliri S, Laaksonen A, Spanu P, Farris R, Farci M, Mingoia F, Roviello GN, Mocci F
* Spectroscopic and In Silico Studies on the Interaction of Substituted Pyrazolo[1, 2-a]benzo[1, 2, 3, 4]tetrazine-3-one Derivatives with c-Myc G4-DNA (416 views)
Int J Mol Sc (ISSN: 1422-0067linking, 1422-0067electronic, 1661-6596), 2021 Jun 2; 22(11): 6028-6028.
Impact Factor: 5.923
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Platella C, Napolitano E, Riccardi C, Musumeci D, Montesarchio D
* Disentangling the Structure-Activity Relationships of Naphthalene Diimides as Anticancer G-Quadruplex-Targeting Drugs (279 views)
J Med Chem (ISSN: 0022-2623linking, 0022-2623print, 1520-4804), 2021 Apr 8; 64(7): 3578-3603.
Impact Factor: 7.446
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Green JA, Asha H, Santoro F, Improta R
* Excitonic Model for Strongly Coupled Multichromophoric Systems: The Electronic Circular Dichroism Spectra of Guanine Quadruplexes as Test Cases (486 views)
J Chem Theory Comput (ISSN: 1549-9618linking, 1549-9626electronic), 2021 Jan 12; 17(1): 405-415.
Impact Factor: 5.39
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Riccardi C, Napolitano E, Platella C, Musumeci D, Melone MAB, Montesarchio D
* Anti-VEGF DNA-based aptamers in cancer therapeutics and diagnostics (268 views)
Med Res Rev (ISSN: 0198-6325linking, 1098-1128electronic), 2021 Jan; 41(1): 464-506.
Impact Factor: 9.3
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Riccardi C, Napolitano E, Platella C, Musumeci D, Montesarchio D
* G-quadruplex-based aptamers targeting human thrombin: Discovery, chemical modifications and antithrombotic effects (206 views)
Pharmacol Ther (ISSN: 0163-7258linking), 2021 Jan; 217: 107649-107649.
Impact Factor: 11.127
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Ogloblina AM, Iaccarino N, Capasso D, Di Gaetano S, Garzarella EU, Dolinnaya NG, Yakubovskaya MG, Pagano B, Amato J, Randazzo A
* Toward G-Quadruplex-Based Anticancer Agents: Biophysical and Biological Studies of Novel AS1411 Derivatives (297 views)
Int J Mol Sc (ISSN: 1422-0067linking, 1422-0067electronic, 1661-6596), 2020 Oct 21; 21(20): N/D-N/D.
Impact Factor: 4.556
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Yaghoubi Jouybari M, Liu Y, Improta R, Santoro F
* Ultrafast Dynamics of the Two Lowest Bright Excited States of Cytosine and 1-Methylcytosine: A Quantum Dynamical Study (265 views)
J Chem Theory Comput (ISSN: 1549-9618linking, 1549-9626electronic), 2020 Sep 8; 16(9): 5792-5808.
Impact Factor: 5.313
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Musumeci D, Mokhir A, Roviello GN
* Synthesis and nucleic acid binding evaluation of a thyminyl L-diaminobutanoic acid-based nucleopeptide (373 views)
Bioorg Chem (ISSN: 0045-2068linking, 1090-2120electronic), 2020 Jul; 100: 103862-103870.
Impact Factor: 4.831
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Platella C, Raucci U, Rega N, D’atri S, Levati L, Roviello GN, Fuggetta MP, Musumeci D, Montesarchio D
* Shedding light on the interaction of polydatin and resveratrol with G-quadruplex and duplex DNA: a biophysical, computational and biological approach (578 views)
Int J Biol Macromol (ISSN: 0141-8130linking, 1879-0003electronic), 2020 May 15; 151: 1163-1172.
Impact Factor: 5.162
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Fik-jaskółkaa MA, Mkrtchyand AF, Saghyand AS, Palumbo R, Belter A, Hayriyand LA, Simonyane H, Roviello V, Roviello GN
* Biological macromolecule binding and anticancer activity of synthetic alkyne-containing L-phenylalanine derivatives (464 views)
Amino Acids (ISSN: 0939-4451linking, 1438-2199electronic), 2020 May; 52(5): 755-769.
Impact Factor: 3.063
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Martínez-fernández L, Esposito L, Improta R
* Studying the excited electronic states of guanine rich DNA quadruplexes by quantum mechanical methods: main achievements and perspectives (538 views)
Photochem Photobiol Sci (ISSN: 1474-905xlinking), 2020 Apr 15; 19(4): 436-444.
Impact Factor: 2.831
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Fik-jaskółka MA, Mkrtchyan AF, Saghyan AS, Palumbo R, Belter A, Hayriyan LA, Simonyan H, Roviello V, Roviello GN
* Spectroscopic and SEM evidences for G4-DNA binding by a synthetic alkyne-containing amino acid with anticancer activity (582 views) (PDF 159 views)
Spectrochim Acta A (ISSN: 1386-1425linking), 2020 Mar 15; 229: 117884-117884.
Impact Factor: 3.232
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Pelliccia S, Amato J, Capasso D, Di Gaetano S, Massarotti A, Piccolo M, Irace C, Tron GC, Pagano B, Randazzo A, Novellino E, Giustiniano M
* Bio-Inspired Dual-Selective BCL-2/c-MYC G-Quadruplex Binders: Design, Synthesis, and Anticancer Activity of Drug-like Imidazo[2, 1-i]purine Derivatives (432 views)
J Med Chem (ISSN: 0022-2623linking, 0022-2623print, 1520-4804), 2020 Mar 12; 63(5): 2035-2050.
Impact Factor: 6.205
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Riccardi C, Capasso D, Rozza GM, Platella C, Montesarchio D, Di Gaetano S, Marzo T, Pratesi A, Messori L, Roviello GN, Musumeci D
* Synthesis, DNA binding studies, and antiproliferative activity of novel Pt(II)- complexes with an L-alanyl-based ligand (521 views)
J Chem Res (ISSN: 0162-0134linking, 0162-0134print, 1873-3344), 2020 Feb; 203: 110868-110868.
Impact Factor: 3.224
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Marzano M, Falanga AP, Marasco D, Borbone N, D , #errico S, Piccialli G, Roviello GN, Oliviero G
* Evaluation of an Analogue of the Marine ε-PLL Peptide as a Ligand of G-quadruplex DNA Structures (483 views) (PDF 118 views)
Mar Drugs (ISSN: 1660-3397linking), 2020 Jan 11; 18(1): 49-60.
Impact Factor: 4.073
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Martinez-fernandez L, Changenet P, Banyasz A, Gustavsson T, Markovitsi D, Improta R
* Comprehensive Study of Guanine Excited State Relaxation and Photoreactivity in G-quadruplexes (241 views)
J Phys Chem Lett (ISSN: 1948-7185linking, 1948-7185electronic), 2019 Nov 7; 10(21): 6873-6877.
Impact Factor: 6.687
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Banyasz A, Balanikas E, Martinez-fernandez L, Baldacchino G, Douki T, Improta R, Markovitsi D
* Radicals Generated in Tetramolecular Guanine Quadruplexes by Photoionization: Spectral and Dynamical Features (426 views)
J Phys Chem B (ISSN: 1520-5207linking, 1520-6106), 2019 Jun 13; 123(23): 4950-4957.
Impact Factor: 3.603
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Martinez-fernandez L, Gavvala K, Sharma R, Didier P, Richert L, Segarra Marti J, Mori M, Mely Y, Improta R
* Excited-State Dynamics of Thienoguanosine, an Isomorphic Highly Fluorescent Analogue of Guanosine (445 views)
Chemistry (ISSN: 0947-6539linking, 1521-3765electronic), 2019 May 28; 25(30): 7375-7386.
Impact Factor: 5.16
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Marzano M, Falanga AP, D'Errico S, Pinto B, Roviello GN, Piccialli G, Oliviero G, Borbone N
* New G-quadruplex-forming oligodeoxynucleotides incorporating a bifunctional Double-Ended Linker (DEL): effects of DEL size and ODNs orientation on the topology, stability and molecularity of DEL-G-quadruplexes (545 views)
Molecules (ISSN: 1420-3049linking, 1420-3049electronic), 2019 Feb 12; 24(3): 654-654.
Impact Factor: 3.06
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Martinez-fernandez L, Banyasz A, Markovitsi D, Improta R
* Topology Controls the Electronic Absorption and Delocalization of Electron Holes in Guanine Quadruplexes (690 views)
Chemistry (ISSN: 1521-3765electronic, 0947-6539linking), 2018 Oct 12; 24(57): 15185-15189.
Impact Factor: 5.476
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Deiana M, Mettra B, Martinez-fernandez L, Mazur LM, Pawlik K, Andraud C, Samoc M, Improta R, Monnereau C, Matczyszyn K
* Specific Recognition of G-Quadruplexes Over Duplex-DNA by a Macromolecular NIR Two-Photon Fluorescent Probe (845 views)
J Phys Chem Lett (ISSN: 1948-7185, 1948-7185electronic, 1948-7185linking), 2017 Dec 7; 8(23): 5915-5920.
Impact Factor: 8.709
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Conti I, Martinez-fernandez L, Esposito L, Hofinger S, Nenov A, Garavelli M, Improta R
* Multiple Electronic and Structural Factors Control Cyclobutane Pyrimidine Dimer and 6-4 Thymine-Thymine Photodimerization in a DNA Duplex (1510 views)
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2017 Oct 26; 23(60): 15177-15188.
Impact Factor: 5.16
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Banyasz A, Martinez-fernandez L, Balty C, Perron M, Douki T, Improta R, Markovitsi D
* Absorption of Low-Energy UV Radiation by Human Telomere G-Quadruplexes Generates Long-Lived Guanine Radical Cations (403 views)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 0002-7863print), 2017 Aug 2; 139(30): 10561-10568.
Impact Factor: 14.357
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Platella C, Guida S, Bonmassar L, Aquino A, Bonmassar E, Ravagnan G, Montesarchio D, Roviello GN, Musumeci D, Fuggetta MP
* Antitumour activity of resveratrol on human melanoma cells: a possible mechanism related to its interaction with malignant cell telomerase (720 views)
Bba-Gen Subjects (ISSN: 0005-2728, 0006-3002print, 1570-9639print), 2017 Aug 02; 1861(11PtA): 2843-2851.
Impact Factor: 4.28
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D'Urso A, Randazzo R, Rizzo V, Gangemi CMA, Romanucci V, Zarrelli A, Tomaselli G, Milardi D, Borbone N, Purrello R, Piccialli G, Di Fabio G, Oliviero G
* Stabilization vs. destabilization of G-quadruplex superstructures: the role of the porphyrin derivative having spermine arms (574 views)
Phys Chem Chem Phys (ISSN: 1463-9076, 1463-3907, 1463-9084electronic), 2017 Jul 14; 19(26): 17404-17410.
Impact Factor: 3.906
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Platella C, Riccardi C, Montesarchio D, Roviello GN, Musumeci D
* G-quadruplex-based aptamers against protein targets in therapy and diagnostics (727 views)
Bba-Gen Subjects (ISSN: 0304-4165, 0006-3002, 1872-8006electronic), 2017 May; 1861(5PtB): 1429-1447.
Impact Factor: 3.679
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Pepino AJ, Segarra-marti J, Nenov A, Improta R, Garavelli M
* Resolving Ultrafast Photoinduced Deactivations in Water-Solvated Pyrimidine Nucleosides (538 views)
J Phys Chem Lett (ISSN: 1948-7185, 1948-7185electronic, 1948-7185linking), 2017 Apr 20; 8(8): 1777-1783.
Impact Factor: 8.709
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Martinez-fernandez L, Zhang Y, De La Harpe K, Beckstead AA, Kohler B, Improta R
* Photoinduced long-lived charge transfer excited states in AT-DNA strands (389 views)
Phys Chem Chem Phys (ISSN: 1463-9076, 1463-3907, 1463-9084electronic), 2016 Aug 21; 18(31): 21241-21245.
Impact Factor: 4.123
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Stendardo E, Ferrer F, Santoro F, Improta R
* The absorption and emission spectra in solution of oligothiophene-based push–pull biomarkers: a PCM/TD-DFT vibronic study (413 views)
Theoretical Chemistry Accounts, 2016 Jun; 135: 1-17.
Impact Factor: 1.806
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Esposito V, Pirone L, Mayol L, Pedone E, Virgilio A, Galeone A
* Exploring the binding of d(GGGT)4 to the HIV-1 integrase: An approach to investigate G-quadruplex aptamer/target protein interactions (796 views)
Biochimie (ISSN: 0300-9084, 1638-6183, 0300-9084linking), 2016; 127: 19-22.
Impact Factor: 3.112
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Improta R, Santoro F, Blancafort L
* Quantum Mechanical Studies on the Photophysics and the Photochemistry of Nucleic Acids and Nucleobases (1989 views)
Chem Rev (ISSN: 0009-2665), 2016; 116(6): 3540-3593.
Impact Factor: 47.928
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Zhang Y, de La Harpe K, Beckstead AA, Improta R, Kohler B
* UV-Induced Proton Transfer between DNA Strands (820 views) (PDF 297 views)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 0002-7863print), 2015 Jun 10; 137(22): 7059-7062.
Impact Factor: 13.038
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Improta R, Barone V
* Excited States behavior of nucleobases in solution: insights from computational studies (791 views)
Top Curr Chem (ISSN: 0340-1022), 2015; 355: 329-357.
Impact Factor: 4.014
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Zhang Y, Dood J, Beckstead AA, Li X-B, Nguyen KV, Burrows CJ, Improta R, Kohler B
* Photoinduced Electron Transfer in DNA: Charge Shift Dynamics between 8-Oxo-Guanine Anion and Adenine (1477 views)
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207linking), 2015; 119(24): 7491-7502.
Impact Factor: 3.187
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Huix-Rotllant M, Brazard J, Improta R, Burghardt I, Markovitsi D
* Stabilization of mixed frenkel-charge transfer excitons extended across both strands of guanine-cytosine DNA duplexes (829 views)
J Phys Chem Lett (ISSN: 1948-7185, 1948-7185electronic, 1948-7185linking), 2015; 6(12): 2247-2251.
Impact Factor: 8.539
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Changenet-Barret P, Gustavsson T, Improta R, Markovitsi D
* Ultrafast Excited-State Deactivation of 8-Hydroxy-2′-deoxyguanosine Studied by Femtosecond Fluorescence Spectroscopy and Quantum-Chemical Calculations (1204 views)
J Phys Chem A (ISSN: 1089-5639, 1520-5215electronic, 1089-5639linking), 2015; 119(23): 6131-6139.
Impact Factor: 2.883
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Improta R, Ferrer FJ, Stendardo E, Santoro F
* Quantum-classical calculation of the absorption and emission spectral shapes of oligothiophenes at low and room temperature by first-principle calculations (519 views)
Chemphyschem (ISSN: 1439-4235, 1439-7641, 1439-4235linking), 2014 Oct 20; 15(15): 3320-3333.
Impact Factor: 3.419
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Zhang Y, Dood J, Beckstead AA, Li X-B, Nguyen KV, Burrows CJ, Improta R, Kohler B
* Efficient UV-induced charge separation and recombination in an 8-oxoguanine-containing dinucleotide (794 views)
P Natl Acad Sci Usa (ISSN: 0027-8424, 1091-6490, 0027-8424print), 2014 Sep 12; 111(32): 11612-11617.
Impact Factor: 9.674
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Santoro F, Improta R, Fahleson T, Kauczor J, Norman P, Coriani S
* Relative stability of the La and Lb excited states in adenine and guanine: Direct evidence from TD-DFT calculations of MCD spectra (692 views)
J Phys Chem Lett (ISSN: 1948-7185, 1948-7185electronic, 1948-7185linking), 2014 Jun 5; 5(11): 1806-1811.
Impact Factor: 7.458
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Scognamiglio PL, Di Natale C, Leone M, Poletto M, Vitagliano L, Tell G, Marasco D
* G-quadruplex DNA recognition by nucleophosmin: new insights from protein dissection (982 views)
Bba-Gen Subjects (ISSN: 0005-2728, 0006-3002print, 1570-9639print), 2014 Jun; 1840(6): 2050-2059.
Impact Factor: 5.353
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Romanucci V, Milardi D, Campagna T, Gaglione M, Messere A, D'Urso A, Crisafi E, La Rosa C, Zarrelli A, Balzarini J, Di Fabio G
* Synthesis, biophysical characterization and anti-HIV activity of d(TG(3)AG) Quadruplexes bearing hydrophobic tails at the 5 '-end (672 views)
Bioorg Med Chem (ISSN: 0968-0896, 1464-3391, 0968-0896linking), 2014 Feb 1; 22(3): 960-966.
Impact Factor: 2.793
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Russo Krauss I, Parkinson GN, Merlino A, Mattia CA, Randazzo A, Novellino E, Mazzarella L, Sica F
* A regular thymine tetrad and a peculiar supramolecular assembly in the first crystal structure of an all-LNA G-quadruplex (945 views)
Acta Crystallogr D Biol Crystallogr (ISSN: 0907-4449, 0907-4449linking), 2014 Feb; 70(2): 362-370.
Impact Factor: 7.232
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Pica A, Russo Krauss I, Merlino A, Nagatoishi S, Sugimoto N, Sica F
* Dissecting the contribution of thrombin exosite I in the recognition of thrombin binding aptamer (911 views)
Febs Journal (ISSN: 1742-464x), 2013 Dec; 280(24): 6581-6588.
Impact Factor: 3.986
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Russo Krauss I, Pica A, Merlino A, Mazzarella L, Sica F
* Duplex-quadruplex motifs in a peculiar structural organization cooperatively contribute to thrombin binding of a DNA aptamer (2425 views)
Acta Crystallogr D Biol Crystallogr (ISSN: 0907-4449, 0907-4449linking), 2013 Dec; 69(12): 2403-2411.
Impact Factor: 7.232
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Russo Krauss I, Merlino A, Vergara A, Sica F
* An overview of biological macromolecule crystallization (1582 views)
Int J Mol Sc (ISSN: 1422-0067, 1661-6596, 1422-0067electronic), 2013 May 31; 14(6): 11643-11691.
Impact Factor: 2.339
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Banyasz A, Gustavsson T, Onidas D, Changenet-Barret P, Markovitsi D, Improta R
* Multi-pathway excited state relaxation of adenine oligomers in aqueous solution: A joint theoretical and experimental study (829 views)
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2013 Mar; 19(11): 3762-3774.
Impact Factor: 5.696
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Russo Krauss I, Pica A, Merlino A, Mazzarella L, Sica F
* Duplex-Quadruplex Motifs In A Novel Structural Organization Cooperatively Contribute To Thrombin Binding Of Hd22-27mer (598 views)
Acta Crystallogr D Biol Crystallogr (ISSN: 0907-4449, 0907-4449linking), 2013; D69: 2403-2411.
Impact Factor: 7.232
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Santoro F, Improta R, Avila Ferrer FJ, Segado M, Lami A
* The interplay between neutral exciton and charge transfer states in single-strand polyadenine: A quantum dynamical investigation (845 views)
Photochem Photobiol Sci (ISSN: 1474-905x), 2013; 12(8): 1527-1543.
Impact Factor: 2.939
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Improta R
* Photophysics and photochemistry of thymine deoxy-dinucleotide in water: A PCM/TD-DFT quantum mechanical study (611 views)
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2012 Dec 13; 116(49): 14261-14274.
Impact Factor: 3.607
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Banyasz A, Douki T, Improta R, Gustavsson T, Onidas D, Vaya I, Perron M, Markovitsi D
* Electronic excited states responsible for dimer formation upon UV absorption directly by thymine strands: Joint experimental and theoretical study (743 views)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2012 Sep 12; 134(36): 14834-14845.
Impact Factor: 10.677
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Hua Y, Changenet-Barret P, Improta R, Vaya I, Gustavsson T, Kotlyar AB, Zikich D, Sket P, Plavec J, Markovitsi D
* Cation effect on the electronic excited states of guanine nanostructures studied by time-resolved fluorescence spectroscopy (767 views)
J Phys Chem C (ISSN: 1932-7447), 2012 Jul 12; 116(27): 14682-14689.
Impact Factor: 4.814
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Musumeci D, Oliviero G, Roviello GN, Bucci EM, Piccialli G
* G-quadruplex-forming oligonucleotide conjugated to magnetic nanoparticles: Synthesis, characterization, and enzymatic stability assays (1519 views)
Bioconjug Chem (ISSN: 1043-1802, 1520-4812, 1520-4812electronic), 2012 Mar 21; 23(3): 382-391.
Impact Factor: 4.58
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Biemann L, Kovalenko SA, Kleinermanns K, Mahrwald R, Markert M, Improta R
* Excited state proton transfer is not involved in the ultrafast deactivation of Guanine-cytosine pair in solution (803 views)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2011 Dec 14; 133(49): 19664-19667.
Impact Factor: 9.907
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Improta R, Barone V
* Interplay between "neutral" and "charge-transfer" excimers rules the excited state decay in adenine-rich polynucleotides (1050 views)
Angew Chem Int Ed (ISSN: 1433-7851, 1521-3773electronic, 1433-7851linking), 2011 Dec 9; 50(50): 12016-12019.
Impact Factor: 13.455
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Haider SM, Autiero I, Neidle S
Surface area accessibility and the preferred topology of telomeric DNA quadruplex-ligand complexes (215 views)
Biochimie (ISSN: 0300-9084linking), 2011 Aug; 93 (8 ): 1275-1279.
Impact Factor:
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Picconi D, Barone V, Lami A, Santoro F, Improta R
* The Interplay between ππ*/nπ* excited states in gas-phase thymine: A quantum dynamical study (557 views)
Chemphyschem (ISSN: 1439-4235, 1439-7641, 1439-7641electronic), 2011 Jul 11; 12(10): 1957-1968.
Impact Factor: 3.412
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Banyasz A, Karpati S, Mercier Y, Reguero M, Gustavsson T, Markovitsi D, Improta R
* The peculiar spectral properties of amino-substituted uracils: A combined theoretical and experimental study (665 views)
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2010 Oct 7; 114(39): 12708-12719.
Impact Factor: 3.603
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Changenet-Barret P, Emanuele E, Gustavsson T, Improta R, Kotlyar AB, Markovitsi D, Vaya I, Zakrzewska K, Zikich D
* Optical properties of guanine nanowires: Experimental and theoretical study (542 views)
J Phys Chem C (ISSN: 1932-7447), 2010 Sep 2; 114(34): 14339-14346.
Impact Factor: 4.524
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Russo Krauss I, Merlino A, Randazzo A, Mazzarella L, Sica F
* Crystallization and preliminary X-ray analysis of the complex of human alpha-thrombin with a modified thrombin-binding aptamer (678 views)
Nucleosides Nucleotides Nucleic Acids (ISSN: 1744-3091, 1744-4309, 1532-2335electronic), 2010 Aug 1; 66(Pt8): 961-963.
Impact Factor: 0.563
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Gustavsson T, Improta R, Markovitsi D
DNA/RNA: Building blocks of life under UV irradiation (532 views)
J Phys Chem Lett (ISSN: 1948-7185, 1948-7185electronic, 1948-7185linking), 2010 Jul 1; 1(13): 2025-2030.
Impact Factor: 6.687
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Improta R, Santoro F, Barone V, Lami A
* Vibronic model for the quantum dynamical study of the competition between bright and charge-transfer excited states in single-strand polynucleotides: the adenine dimer case (494 views)
J Phys Chem A (ISSN: 1089-5639, 1520-5215electronic, 1089-5639linking), 2009 Dec 31; 113(52): 15346-15354.
Impact Factor: 2.899
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Improta R, Barone V
* PCM/TD-DFT study of the two lowest excited states of uracil derivatives in solution: The effect of the functional and of the cavity model (535 views)
J Mol Struct Theochem (ISSN: 0166-1280), 2009 Nov 30; 914(1-3): 87-93.
Impact Factor: 1.216
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Karunakaran V, Kleinermanns K, Improta R, Kovalenko SA
* Photoinduced dynamics of guanosine monophosphate in water from broad-band transient absorption spectroscopy and quantum-chemical calculations (529 views)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2009; 131(16): 5839-5850.
Impact Factor: 8.58
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Santoro F, Barone V, Improta R
* The Excited States Decay Of The A-T Dna: A Pcm/Td-Dft Study In Aqueous Solution Of The (9-Methyl-Adenine) 2 (1-Methyl-Thymine) 2 Stacked Tetramer (570 views)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2009; 131(42): 15232-15245.
Impact Factor: 8.58
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Mercier Y, Santoro F, Reguero M, Improta R
* The decay from the dark nπ* excited state in uracil: An integrated CASPT2/CASSCF and PCM/TD-DFT study in the gas phase and in water (578 views)
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2008 Sep 4; 112(35): 10769-10772.
Impact Factor: 4.189
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Improta R, Barone V
The excited states of adenine and thymine nucleoside and nucleotide in aqueous solution: A comparative study by time-dependent DFT calculations (587 views)
Theor Chem Acc (ISSN: 1432-881x), 2008 Jul; 120(4-6): 491-497.
Impact Factor: 2.37
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Gustavsson T, Bányász A, Sarkar N, Markovitsi D, Improta R
* Assessing solvent effects on the singlet excited state lifetime of uracil derivatives: A femtosecond fluorescence upconversion study in alcohols and D2O (537 views)
Chem Phys (ISSN: 0301-0104), 2008 Jun 23; 350(1-3): 186-192.
Impact Factor: 1.961
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Gustavsson T, Banyasz A, Sarkar N, Markovitsi D, Improta R
* Statin: New life for an old drug (816 views)
Pharmacol Res Academic Press, 2008 Jun 23; 350(1-3): 1-2.
Impact Factor: 3.976
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Santoro F, Lami A, Improta R, Bloino J, Barone V
* Effective method for the computation of optical spectra of large molecules at finite temperature including the Duschinsky and Herzberg-Teller effect: The Qx band of porphyrin as a case study (1166 views)
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2008 Jun 14; 128(22): 17-17.
Impact Factor: 3.149
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Santoro F, Barone V, Improta R
* Can TD-DFT calculations accurately describe the excited states behavior of stacked nucleobases? The cytosine dimer as a test case (539 views)
J Comput Chem (ISSN: 0192-8651, 1096-987xelectronic, 0192-8651linking), 2008 Apr 30; 29(6): 957-964.
Impact Factor: 3.39
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Improta R
The Excited States Of Pi-Stacked 9-Methyl Adenine Oligomers: A Td-Dft Study In Aqueous Solution (327 views)
Physical Chemistry Chemical Physics, 2008; 10: 2656-2664.
Impact Factor: 2.028
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Santoro F, Lami A, Improta R, Barone V
* Effective method to compute vibrationally resolved optical spectra of large molecules at finite temperature in the gas phase and in solution (881 views)
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2007 May 14; 126(18): 184102-184102.
Impact Factor: 3.044
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Santoro F, Barone V, Benzi C, Improta R
* Excited state properties of sizable molecules in solution: From structure to reactivity (635 views)
Theor Chem Acc (ISSN: 1432-881x), 2007 May; 117(5-6): 1073-1084.
Impact Factor: 2.537
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Santoro F, Improta R, Lami A, Bloino J, Barone V
* Effective method to compute Franck-Condon integrals for optical spectra of large molecules in solution (507 views)
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2007 Feb 28; 126(8): 084509-084509.
Impact Factor: 3.044
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Improta R, Barone V, Santoro F
* Ab initio calculations of absorption spectra of large molecules in solution: Coumarin C153 (871 views)
Angew Chem Int Ed (ISSN: 1433-7851, 1521-3773electronic, 1433-7851linking), 2007; 46(3): 405-408.
Impact Factor: 10.031
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Santoro F, Improta R, Lami A, Bloino J, Barone V
* Erratum: Effective Method To Compute Franck-Condon Integrals For Optical Spectra Of Large Molecules In Solution (699 views)
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2007; 126(16): N/D-N/D.
Impact Factor: 3.247
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Santoro F, Barone V, Improta R
* Influence of base stacking on excited-state behavior of polyadenine in water, based on time-dependent density functional calculations (1252 views)
P Natl Acad Sci Usa (ISSN: 0027-8424, 1091-6490, 0027-8424print), 2007; 104(24): 9931-9936.
Impact Factor: 9.598
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Santoro F, Barone V, Gustavsson T, Improta R
* Solvent effect on the singlet excited-state lifetimes of nucleic acid bases: A computational study of 5-fluorouracil and uracil in acetonitrile and water (1597 views)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2006 Dec 20; 128(50): 16312-16322.
Impact Factor: 7.696
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Barone V, Newton MD, Improta R
* Dissociative electron transfer in donor - Peptide - Acceptor systems: Results for kinetic parameters from a density functional/polarizable continuum model (586 views)
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2006 Jun 29; 110(25): 12632-12639.
Impact Factor: 4.115
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Improta R, Antonello S, Formaggio F, Maran F, Rega N, Barone V
* Understanding Electron Transfer across Negatively-Charged Aib Oligopeptides (1281 views)
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2005 Jan 20; 109(2): 1023-1033.
Impact Factor: 4.033
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Barone V, Formaggio F, Improta R, Polo F, Maran F
* Electron transfer to and conformational preferences of Aib oligo-peptides (676 views)
Proc Electrochem Soc, 2004; 10: 29-32.
Impact Factor: 0
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Improta R, Kudin KN, Scuseria GE, Barone V
* Structure and magnetic properties of nitroxide molecular crystals by density functional calculations employing periodic boundary conditions (582 views)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2002 Jan 9; 124(1): 113-120.
Impact Factor: 6.201
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95 Records (89 excluding Abstracts).
Total impact factor: 546.053 (529.327 excluding Abstracts).
Total 5 year impact factor: 509.669 (492.13 excluding Abstracts).
Total impact factor: 546.053 (529.327 excluding Abstracts).
Total 5 year impact factor: 509.669 (492.13 excluding Abstracts).
1085 views. Last view on Thursday 17 April 2025, 0:11:28
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