Excited States behavior of nucleobases in solution: insights from computational studies (185 views visite)
Top Curr Chem (ISSN: 0340-1022), 2015; 355: 329-357.
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Impact factor: 4.014, 5-year impact factor Impact factor a 5 anni: 4.777
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*** IBB - CNR ***
Istituto Biostrutture e Bioimmagini-CNR, Via Mezzocannone 16, 80134, Naples, Italy, robimp@unina.it.
References Riferimenti:
Not available. Non disponibili.
Top Curr Chem (ISSN: 0340-1022), 2015; 355: 329-357.
Export to Esporta in BibTeX Export to Esporta in EndNote
Paper type Tipo di articolo: Journal Article,
Impact factor: 4.014, 5-year impact factor Impact factor a 5 anni: 4.777
Url: Not available. Non disponibile.
Keywords Parole chiave: Not available. Non disponibili.
Affiliations Affiliazioni:
*** IBB - CNR ***
Istituto Biostrutture e Bioimmagini-CNR, Via Mezzocannone 16, 80134, Naples, Italy, robimp@unina.it.
References Riferimenti:
Not available. Non disponibili.
Excited States behavior of nucleobases in solution: insights from computational studies
We review the most significant results obtained in the study of isolated nucleobases in solution by quantum mechanical methods, trying to highlight also the most relevant open issues. We concisely discuss some methodological issues relevant to the study of molecular electronic excited molecular states in condensed phases, focussing on the methods most commonly applied to the study of nucleobases, i.e. continuum models as the Polarizable Continuum Model and explicit solvation models. We analyse how the solvent changes the relative energy of the lowest energy excited states in the Franck-Condon region, their minima and the Conical Intersections among the different states, interpreting the experimental optical spectra, both steady state and time-resolved. Several methods are available for accurately including solvent effects in the Franck-Condon region, and for most of the nucleobases the solvent shift on the different excited states can be considered assessed. The study of the excited state decay, both radiative and non-radiative, in solution still poses instead significant theoretical challenges.
We review the most significant results obtained in the study of isolated nucleobases in solution by quantum mechanical methods, trying to highlight also the most relevant open issues. We concisely discuss some methodological issues relevant to the study of molecular electronic excited molecular states in condensed phases, focussing on the methods most commonly applied to the study of nucleobases, i.e. continuum models as the Polarizable Continuum Model and explicit solvation models. We analyse how the solvent changes the relative energy of the lowest energy excited states in the Franck-Condon region, their minima and the Conical Intersections among the different states, interpreting the experimental optical spectra, both steady state and time-resolved. Several methods are available for accurately including solvent effects in the Franck-Condon region, and for most of the nucleobases the solvent shift on the different excited states can be considered assessed. The study of the excited state decay, both radiative and non-radiative, in solution still poses instead significant theoretical challenges.
Excited States behavior of nucleobases in solution: insights from computational studies
Excited States behavior of nucleobases in solution: insights from computational studies
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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 (255 visite)
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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Ronga L, Langella E, Palladino P, Marasco D, Tizzano B, Saviano M, Pedone C, Improta R, Ruvo M
* Does Tetracycline Bind Helix 2 Of Prion? An Integrated Spectroscopical And Computational Study Of The Interaction Between The Antibiotic And Alpha Helix 2 Human Prion Protein Fragments (435 visite)
Proteins (ISSN: 0887-3585, 1097-0134, 1097-0134electronic), 2007 Feb 15; 66(3): 707-715.
Impact Factor: 3.354
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Improta R, Barone V, Santoro F
* Ab initio calculations of absorption spectra of large molecules in solution: Coumarin C153 (300 visite)
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, Gustavsson T, Lami S, Barone V, Improta R
* Towards the understanding of the excited state dynamics of nucleic acids: Solvent and stacking effect on the photophysical behavior of nucleobases (207 visite)
Aip Conf Proc (ISSN: 0094-243x), 2007; 963(2): 631-634.
Impact Factor: 0
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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 (260 visite)
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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Gustavsson T, Banyasz A, Lazzarotto E, Markovitsi D, Scalmani G, Frisch MJ, Barone V, Improta R
* Singlet excited-state behavior of uracil and thymine in aqueous solution: A combined experimental and computational study of 11 uracil derivatives (369 visite)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2006 Jan 18; 128(2): 607-619.
Impact Factor: 7.696
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Barone V, De Rienzo F, Langella E, Menziani MC, Rega N, Sola M
* A computational protocol to probe the role of solvation effects on the reduction potential of azurin mutants (237 visite)
Proteins (ISSN: 0887-3585, 1097-0134, 1097-0134electronic), 2006 Jan 1; 62(1): 262-269.
Impact Factor: 3.73
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Berisio R, Loguercio S, De Simone A, Zagari A, Vitagliano L
* Polyproline helices in protein structures: A statistical survey (313 visite)
Protein Pept Lett (ISSN: 0929-8665, 1875-5305), 2006; 13(8): 847-854.
Impact Factor: 1.13
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Lahr SJ, Engel DE, Stayrook SE, Maglio O, North B, Geremia S, Lombardi A, Degrado WF
* Analysis and design of turns in α-helical hairpins (435 visite)
J Mol Biol (ISSN: 0022-2836, 1089-8638, 1089-8638electronic), 2005; 346(5): 1441-1454.
Impact Factor: 5.229
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Calhoun JR, Nastri F, Maglio O, Pavone V, Lombardi A, Degrado WF
* Artificial diiron proteins: From structure to function (461 visite)
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 2005; 80(2-3): 264-278.
Impact Factor: 2.545
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Improta R, Barone V
* Assesing the reliability of density functional methods in the conformational study of polypeptides: The treatment of intraresidue nonbonding interactions (379 visite)
J Comput Chem (ISSN: 0192-8651, 1096-987xelectronic), 2004; 25(11): 1333-1341.
Impact Factor: 3.168
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Bartolucci S, De Simone G, Galdiero S, Improta R, Menchise V, Pedone C, Pedone E, Saviano M
* An integrated structural and computational study of the thermostability of two thioredoxin mutants from Alicyclobacillus acidocaldarius (302 visite)
J Bacteriol Journal Of Bacteriology (ISSN: 0021-9193, 1098-5530), 2003 Jul; 185(14): 4285-4289.
Impact Factor: 4.175
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Improta R, Mele F, Crescenzi O, Benzi C, Barone V
* Understanding the role of stereoelectronic effects in determining collagen stability. 2. A quantum mechanical/molecular mechanical study of (Proline-Proline-Glycine)n polypeptides (325 visite)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2002 Jul 3; 124(26): 7857-7865.
Impact Factor: 6.201
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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 (227 visite)
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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Saracino GAA, Tedeschi A, D'Errico G, Improta R, Franco L, Ruzzi M, Corvaia C, Barone V
* Solvent polarity and pH effects on the magnetic properties of ionizable nitroxide radicals: A combined computational and experimental study of 2, 2, 5, 5-tetramethyl-3-carboxypyrrolidine and 2, 2, 6, 6-tetramethyl-4-carboxypiperidine nitroxides (253 visite)
J Phys Chem A (ISSN: 1089-5639, 1520-5215electronic), 2002; 106(44): 10700-10706.
Impact Factor: 2.765
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Saviano M, Romanelli A, Bucci E, Pedone C, Mischiati C, Bianchi N, Feriotto G, Borgatti M, Gambari R
Computational procedures to explain the different biological activity of DNA/DNA, DNA/PNA and PNA/PNA hybrid molecules mimicking NF-κB binding sites (454 visite)
J Biomol Struct Dyn (ISSN: 0739-1102, 1538-0254electronic, 0739-1102linking), 2000 Dec; 18(3): 353-362.
Impact Factor: 1.826
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74 Records (70 escludendo Abstract e Conferenze).
Impact factor totale: 362.33 (354.004 escludendo Abstract e Conferenze).
Impact factor a 5 anni totale: 363.667 (355.186 escludendo Abstract e Conferenze).
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Musumeci D, Ullah S, Ikram A, Roviello GN
* Novel insights on nucleopeptide binding: a spectroscopic and in silico investigation on the interaction of a thymine-bearing tetrapeptide with a homoadenine DNA (7 visite)
Journal Of Molecular Liquids, 2021 Dec; 117975: N/D-N/D.
Impact Factor: 6.165
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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 (5 visite)
J Phys Chem Lett (ISSN: 1948-7185linking, 1948-7185electronic), 2021 Sep 2; 12(34): 8309-8313.
Impact Factor: 6.475
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La Gatta S, Leone L, Maglio O, De Fenza M, Nastri F, Pavone V, Chino M, Lombardi A
* Unravelling the Structure of the Tetrahedral Metal-Binding Site in METP3 through an Experimental and Computational Approach (2 visite)
Molecules (ISSN: 1420-3049linking, 1420-3049electronic), 2021 Aug 28; 26(17): N/D-N/D.
Impact Factor: 4.411
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Perrella F, Coppola F, Petrone A, Platella C, Montesarchio D, Stringaro A, Ravagnan G, Fuggetta MP, Rega N, Musumeci D
* Interference of Polydatin/Resveratrol in the ACE2: Spike Recognition during COVID-19 Infection. A Focus on Their Potential Mechanism of Action through Computational and Biochemical Assays (4 visite)
Biomolecules (ISSN: 2218-273xlinking), 2021 Jul 16; 11(7): N/D-N/D.
Impact Factor: 4.57
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Sorrentino P, Seguin C, Rucco R, Liparoti M, Troisi Lopez E, Bonavita S, Quarantelli M, Sorrentino G, Jirsa V, Zalesky A
* The structural connectome constrains fast brain dynamics (4 visite)
Elife (ISSN: 2050-084xlinking), 2021 Jul 9; 10: N/D-N/D.
Impact Factor: 7.08
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Scognamiglio PL, Platella C, Napolitano E, Musumeci D, Roviello GN
From Prebiotic Chemistry to Supramolecular Biomedical Materials: Exploring the Properties of Self-Assembling Nucleobase-Containing Peptides (16 visite)
Molecules (ISSN: 1420-3049linking, 1420-3049electronic), 2021 Jun 10; 26(12): 3558-3558.
Impact Factor: 4.411
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Farina B, Andrea C, Del Gatto A, Comegna D, Di Gaetano S, Capasso D, Paladino A, Acconcia C, Teresa Gentile M, Saviano M, Fattorusso R, Zaccaro L, Russo L
* A novel approach for studying receptor-ligand interactions on living cells surface by using NUS/T1ρ-NMR methodologies combined with computational techniques: The RGDechi15D-α(v)β(5) integrin complex (0 visite)
Comput Struct Biotechnol J (ISSN: 2001-0370linking), 2021 May 29; 19: 3303-3318.
Impact Factor:
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Green JA, Jouybari MY, Aranda D, Improta R, Santoro F
* Nonadiabatic Absorption Spectra and Ultrafast Dynamics of DNA and RNA Photoexcited Nucleobases (11 visite)
Molecules (ISSN: 1420-3049linking, 1420-3049electronic), 2021 Mar 20; 26(6): N/D-N/D.
Impact Factor: 4.411
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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 (188 visite)
Int J Biol Macromol (ISSN: 0141-8130linking, 1879-0003electronic), 2020 May 15; 151: 1163-1172.
Impact Factor: 5.162
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Green JA, Improta R
* Vibrations of the guanine-cytosine pair in chloroform: an anharmonic computational study (35 visite)
Phys Chem Chem Phys (ISSN: 1463-9076linking, 1463-9084electronic), 2020 Mar 11; 22(10): 5509-5522.
Impact Factor: 3.52
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Mercurio FA, Di Natale C, Pirone L, Vincenzi M, Marasco D, De Luca S, Pedone EM, Leone M
* Exploring the ability of cyclic peptides to target SAM domains: a computational and experimental study (237 visite)
Chembiochem (ISSN: 1439-4227linking, 1439-7633), 2020 Mar 2; 21(5): 702-711.
Impact Factor: 2.641
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Ala U, Manco M, Mandili G, Tolosano E, Novelli F, Provero P, Altruda F, Fagoonee S
* Proteomics-Based Evidence for a Pro-Oncogenic Role of ESRP1 in Human Colorectal Cancer Cells (109 visite)
Int J Mol Sc (ISSN: 1422-0067linking, 1661-6596, 1422-0067electronic), 2020 Jan 16; 21 (2 ): N/D-N/D.
Impact Factor: 2.598
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Langella E, Alterio V, D'Ambrosio K, Cadoni R, Winum JY, Supuran CT, Monti SM, De Simone G, Di Fiore A
* Exploring benzoxaborole derivatives as carbonic anhydrase inhibitors: a structural and computational analysis reveals their conformational variability as a tool to increase enzyme selectivity (212 visite)
J Enzym Inhib Med Ch (ISSN: 1475-6366linking, 1475-6374electronic), 2019 Dec; 34(1): 1498-1505.
Impact Factor: 4.027
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Avitabile C, Diaferia C, Roviello V, Altamura D, Giannini C, Vitagliano L, Accardo A, Romanelli A
* Fluorescence and Morphology of Self-Assembled Nucleobases and Their Diphenylalanine Hybrid Aggregates (158 visite)
Chemistry (ISSN: 0947-6539linking, 1521-3765electronic), 2019 Nov 22; 25(65): 14850-14857.
Impact Factor: 5.476
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Piacenti V, Langella E, Autiero I, Nolan JC, Piskareva O, Adamo MFA, Saviano M, Moccia M
* A combined experimental and computational study on peptide nucleic acid (PNA) analogues of tumor suppressive miRNA-34a (204 visite)
Bioorg Chem (ISSN: 0045-2068linking, 1090-2120electronic), 2019 Oct; 91: 103165-103165.
Impact Factor: 3.9
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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 (137 visite)
Chemistry (ISSN: 0947-6539linking, 1521-3765electronic), 2019 May 28; 25(30): 7375-7386.
Impact Factor: 5.16
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Martinez-fernandez L, Improta R
* Sequence dependence on DNA photochemistry: a computational study of photodimerization pathways in TpdC and dCpT dinucleotides (200 visite)
Photochemical & (ISSN: 1474-9092electronic, 1474-905xlinking), 2018 May 16; 17(5): 586-591.
Impact Factor: 2.939
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Magri A, Pietropaolo A, Tabbì G, La Mendola D, Rizzarelli E
* From Peptide Fragments to Whole Protein: Copper(II) Load and Coordination Features of IAPP (376 visite) (PDF 112 visite)
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2017 Dec 19; 23(71): 17898-17902.
Impact Factor: 5.16
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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 (223 visite)
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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Langella E, Calce E, Saviano M, De Luca S
* Structural identification of an HER2 receptor model binding pocket to optimize lead compounds: a combined experimental and computational approach (278 visite)
Mol Biosyst (ISSN: 1742-206x), 2016 Jun 21; 12(7): 2159-2167.
Impact Factor: 2.781
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Roviello GN, Musumeci D
* Synthetic approaches to nucleopeptides containing all the four nucleobases, and nucleic acid-binding studies on a mixed-sequence nucleo-oligolysine (409 visite)
Rsc Adv (ISSN: 2046-2069), 2016 Jun; 6: 63578-63585.
Impact Factor: 3.108
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Farina B, De Paola I, Russo L, Capasso D, Liguoro A, Gatto AD, Saviano M, Pedone PV, Di Gaetano S, Malgieri G, Zaccaro L, Fattorusso R
* A Combined NMR and Computational Approach to Determine the RGDechi-hCit-alphav beta3 Integrin Recognition Mode in Isolated Cell Membranes (541 visite)
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2016 Jan 11; 22(2): 681-693.
Impact Factor: 5.317
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Granata D, Amato U, Alfano B
* MRI denoising by nonlocal means on multi-GPU (294 visite)
J Real-Time Image Pr (ISSN: 1861-8200), 2016; N/D: 1-11.
Impact Factor: 2.01
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Improta R, Santoro F, Blancafort L
* Quantum Mechanical Studies on the Photophysics and the Photochemistry of Nucleic Acids and Nucleobases (414 visite)
Chem Rev (ISSN: 0009-2665), 2016; 116(6): 3540-3593.
Impact Factor: 47.928
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Roviello GN, Vicidomini C, Di Gaetano S, Capasso D, Musumeci D, Roviello V
* Solid phase synthesis and RNA-binding activity of an arginine-containing nucleopeptide (359 visite)
Rsc Adv (ISSN: 2046-2069), 2016; 6(17): 14140-14148.
Impact Factor: 3.108
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Roviello GN, Roviello V, Autiero I, Saviano M
* Solid phase synthesis of TyrT, a thymine-tyrosine conjugate with poly(A) RNA-binding ability (477 visite)
Rsc Adv (ISSN: 2046-2069), 2016; 6(33): 27607-27613.
Impact Factor: 3.108
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Muñoz-Losa A, Markovitsi D, Improta R
* A State-Specific PCM-DFT method to include dynamic solvent effects in the calculation of ionization energies: Application to DNA bases (224 visite)
Chem Phys Lett (ISSN: 0009-2614), 2015; 634: 20-24.
Impact Factor: 1.86
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Fahleson T, Kauczor J, Norman P, Santoro F, Improta R, Coriani S
* TD-DFT investigation of the magnetic circular dichroism spectra of some purine and pyrimidine bases of nucleic acids (287 visite)
J Phys Chem A (ISSN: 1089-5639, 1520-5215electronic), 2015; 119(21): 5476-5489.
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 (247 visite)
Chemphyschem (ISSN: 1439-4235, 1439-7641, 1439-4235linking), 2014 Oct 20; 15(15): 3320-3333.
Impact Factor: 3.419
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Vitale RM, Zaccaro L, Di Blasio B, Fattorusso R, Isernia C, Amodeo P, Pedone C, Saviano M
* Conformational features of human melanin-concentrating hormone: an NMR and computational analysis (418 visite)
Chembiochem (ISSN: 1439-4227, 1439-7633, 1439-4227linking), 2014 Sep 17; 4(1): 73-81.
Impact Factor: 3.088
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Esposito L, Banyasz A, Douki T, Perron M, Markovitsi D, Improta R
* Effect of C5-methylation of cytosine on the photoreactivity of DNA: A joint experimental and computational study of TCG trinucleotides (281 visite)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 0002-7863print), 2014 Sep 6; 136(31): 10838-10841.
Impact Factor: 12.113
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Balasco N, Pirone L, Smaldone G, Di Gaetano S, Esposito L, Pedone E, Vitagliano L
* Molecular recognition of Cullin3 by KCTDs: Insights from experimental and computational investigations (328 visite)
Bba-Gen Subjects (ISSN: 0925-4439, 0006-3002, 1570-9639), 2014 Jul; 1844(7): 1289-1298.
Impact Factor: 4.882
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Basile L, Pappalardo M, Guccione S, Milardi D, Ramsay RR
* Computational comparison of imidazoline association with the I2 binding site in human monoamine oxidases (289 visite)
J Chem Inf Model (ISSN: 1549-9596), 2014 Apr 28; 54(4): 1200-1207.
Impact Factor: 3.738
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Antoniali G, Lirussi L, D'Ambrosio C, Dal Piaz F, Vascotto C, Casarano E, Marasco D, Scaloni A, Fogolari F, Tell G
* SIRT1 gene expression upon genotoxic damage is regulated by APE1 through nCaRE-promoter elements (478 visite)
Mol Biol Cell (ISSN: 1059-1524), 2014 Feb 15; 25(4): 532-547.
Impact Factor: 4.466
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Severino V, Alessio N, Farina A, Sandomenico A, Cipollaro M, Peluso G, Galderisi U, Chambery A
* Insulin-like growth factor binding proteins 4 and 7 released by senescent cells promote premature senescence in mesenchymal stem cells (423 visite)
Cell Death & (ISSN: 2041-4889, 2041-4889electronic), 2013 Nov 7; 4(11): e911-e911.
Impact Factor: 5.177
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Alcides Petruk A, Vergara A, Estrin D, Merlino A
* Molecular basis of the NO trans influence in quaternary T-state human hemoglobin: A computational study (344 visite)
Febs Lett (ISSN: 0014-5793, 0014-5793print, 1873-3468electronic), 2013 Sep 2; 587(15): 2393-2398.
Impact Factor: 3.341
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Avila Ferrer FJ, Cerezo J, Stendardo E, Improta R, Santoro F
* Insights for an accurate comparison of computational data to experimental absorption and emission spectra: Beyond the vertical transition approximation (333 visite)
J Chem Theory Comput (ISSN: 1549-9618, 1549-9626electronic, 1549-9618linking), 2013 Apr; 9(4): 2072-2082.
Impact Factor: 5.31
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Ruggiero A, Smaldone G, Squeglia F, Berisio R
* Enhanced crystallizability by protein engineering approaches: A general overview (1981 visite)
Protein Pept Lett (ISSN: 0929-8665, 1875-5305), 2012 Jul; 19(7): 732-742.
Impact Factor: 1.994
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Gustavsson T, Improta R, Banyasz A, Vaya I, Markovitsi D
* The effect of methylation on the excited state dynamics of aminouracils (271 visite)
J Photochem Photobiol A Chem (ISSN: 1010-6030), 2012 Apr 15; 234: 37-43.
Impact Factor: 2.416
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Weigel A, Pfaffe M, Sajadi M, Mahrwald R, Improta R, Barone V, Polli D, Cerullo G, Ernsting NP, Santoro F
* Barrierless photoisomerisation of the "simplest cyanine": Joining computational and femtosecond optical spectroscopies to trace the full reaction path (263 visite)
Phys Chem Chem Phys (ISSN: 1463-9076, 1463-3907, 1463-9084electronic), 2012; 14(38): 13350-13364.
Impact Factor: 3.829
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Improta R, Barone V
* Interplay between "neutral" and "charge-transfer" excimers rules the excited state decay in adenine-rich polynucleotides (227 visite)
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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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 (262 visite)
Chemphyschem (ISSN: 1439-4235, 1439-7641, 1439-7641electronic), 2011 Jul 11; 12(10): 1957-1968.
Impact Factor: 3.412
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Travaglia A, Arena G, Fattorusso R, Isernia C, La Mendola D, Malgieri G, Nicoletti VG, Rizzarelli E
* The inorganic perspective of nerve growth factor: interactions of Cu2+ and Zn2+ with the N-terminus fragment of nerve growth factor encompassing the recognition domain of the TrkA receptor (478 visite)
Chemistry (ISSN: 1521-3765, 0947-6539, 1521-3765electronic), 2011 Mar 21; 17(13): 3726-3738.
Impact Factor: 5.925
Dettagli Esporta in BibTeX Esporta in EndNote
Grasso G, Pietropaolo A, Spoto G, Pappalardo G, Tundo GR, Ciaccio C, Coletta M, Rizzarelli E
* Copper(I) and Copper(II) Inhibit A beta Peptides Proteolysis by Insulin-Degrading Enzyme Differently: Implications for Metallostasis Alteration in Alzheimer's Disease (523 visite)
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2011 Feb 25; 17(9): 2752-2762.
Impact Factor: 5.925
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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 (287 visite)
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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Diana D, Ziaco B, Scarabelli G, Pedone C, Colombo G, D'Andrea LD, Fattorusso R
* Structural analysis of a helical peptide unfolding pathway (404 visite)
Chemistry (ISSN: 1521-3765, 0947-6539, 1521-3765electronic), 2010 May 10; 16(18): 5400-5407.
Impact Factor: 5.476
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Palma G, Comerci M, Prinster A, Quarantelli M, Alfano B
* Generalized Formalism Of The Extended Phase Diagram: Theory And Computational Applications (332 visite)
Italian Chapter Ismrm, 2010 Feb 4; Abstract: N/D-N/D.
Impact Factor: 0
Dettagli Esporta in BibTeX Esporta in EndNote
Sciacca MFM, Pappalardo M, Attanasio F, Milardi D, La Rosa C, Grasso DM
* Are fibril growth and membrane damage linked processes? An experimental and computational study of IAPP(12-18) and IAPP(21-27) peptides (382 visite)
New J Chem (ISSN: 1144-0546), 2010; 34(2): 200-207.
Impact Factor: 2.631
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Langella E, Pierre S, Ghattas W, Giorgi M, Rglier M, Saviano M, Esposito L, Hardr R
* Exploring Phm Active Site: Characterization Of Novel Pba-Derived Inhibitors Using A Combined Experimental And Computational Approach (251 visite)
Chemmedchem, 2010; 5: 1568-1576.
Impact Factor: 3.046
Dettagli Esporta in BibTeX Esporta in EndNote
Palma G, Comerci M, Prinster A, Quarantelli M, Alfano B
* Generalized Formalism Of The Extended Phase Diagram And Computational Applications Including An Mri Simulator (379 visite) (PDF 217 visite)
Ismrm Esmrmb Joint Annual Meeting 2010, 2010; N/D: 3287-3287.
Impact Factor: 0
Dettagli Esporta in BibTeX Esporta in EndNote
Milardi D, Pappalardo M, Grasso DM, La Rosa C
* Unveiling the unfolding pathway of FALS associated G37R SOD1 mutant: A computational study (278 visite)
Mol Biosyst (ISSN: 1742-206x), 2010; 6(6): 1032-1039.
Impact Factor: 3.825
Dettagli Esporta in BibTeX Esporta in EndNote
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 (257 visite)
J Phys Chem A (ISSN: 1089-5639, 1520-5215electronic, 1089-5639linking), 2009 Dec 31; 113(52): 15346-15354.
Impact Factor: 2.899
Dettagli Esporta in BibTeX Esporta in EndNote
Faiella M, Andreozzi C, de Rosales RT, Pavone V, Maglio O, Nastri F, DeGrado WF, Lombardi A
* An artificial di-iron oxo-protein with phenol oxidase activity (323 visite)
Nat Chem Biol (ISSN: 1552-4450), 2009 Dec; 5(12): 882-884.
Impact Factor: 16.058
Dettagli Esporta in BibTeX Esporta in EndNote
Limauro D, Saviano M, Galdi I, Rossi M, Bartolucci S, Pedone E
* Sulfolobus solfataricus protein disulphide oxidoreductase: insight into the roles of its redox sites (211 visite)
Protein Engineering Design & Selection (ISSN: 1741-0126), 2009 Jan; 22(1): 19-26.
Impact Factor: 2.596
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Galdiero S, Vitiello M, Falanga A, D'Isanto M, Cantisani M, Kampanaraki A, Benedetti E, Browne H, Galdiero M
* Peptides containing membrane-interacting motifs inhibit herpes simplex virus type 1 infectivity (439 visite)
Peptides (ISSN: 0196-9781, 1873-5169electronic, 0196-9781linking), 2008 Sep; 29(9): 1461-1471.
Impact Factor: 2.565
Dettagli Esporta in BibTeX Esporta in EndNote
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 (262 visite)
Chem Phys (ISSN: 0301-0104), 2008 Jun 23; 350(1-3): 186-192.
Impact Factor: 1.961
Dettagli Esporta in BibTeX Esporta in EndNote
Gustavsson T, Banyasz A, Sarkar N, Markovitsi D, Improta R
* Statin: New life for an old drug (342 visite)
Pharmacol Res Academic Press, 2008 Jun 23; 350(1-3): 1-2.
Impact Factor: 3.976
Dettagli Esporta in BibTeX Esporta in EndNote
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 (383 visite)
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2008 Jun 14; 128(22): 17-17.
Impact Factor: 3.149
Dettagli Esporta in BibTeX Esporta in EndNote
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 (255 visite)
J Comput Chem (ISSN: 0192-8651, 1096-987xelectronic, 0192-8651linking), 2008 Apr 30; 29(6): 957-964.
Impact Factor: 3.39
Dettagli Esporta in BibTeX Esporta in EndNote
Ronga L, Langella E, Palladino P, Marasco D, Tizzano B, Saviano M, Pedone C, Improta R, Ruvo M
* Does Tetracycline Bind Helix 2 Of Prion? An Integrated Spectroscopical And Computational Study Of The Interaction Between The Antibiotic And Alpha Helix 2 Human Prion Protein Fragments (435 visite)
Proteins (ISSN: 0887-3585, 1097-0134, 1097-0134electronic), 2007 Feb 15; 66(3): 707-715.
Impact Factor: 3.354
Dettagli Esporta in BibTeX Esporta in EndNote
Improta R, Barone V, Santoro F
* Ab initio calculations of absorption spectra of large molecules in solution: Coumarin C153 (300 visite)
Angew Chem Int Ed (ISSN: 1433-7851, 1521-3773electronic, 1433-7851linking), 2007; 46(3): 405-408.
Impact Factor: 10.031
Dettagli Esporta in BibTeX Esporta in EndNote
Santoro F, Gustavsson T, Lami S, Barone V, Improta R
* Towards the understanding of the excited state dynamics of nucleic acids: Solvent and stacking effect on the photophysical behavior of nucleobases (207 visite)
Aip Conf Proc (ISSN: 0094-243x), 2007; 963(2): 631-634.
Impact Factor: 0
Dettagli Esporta in BibTeX Esporta in EndNote
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 (260 visite)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2006 Dec 20; 128(50): 16312-16322.
Impact Factor: 7.696
Dettagli Esporta in BibTeX Esporta in EndNote
Gustavsson T, Banyasz A, Lazzarotto E, Markovitsi D, Scalmani G, Frisch MJ, Barone V, Improta R
* Singlet excited-state behavior of uracil and thymine in aqueous solution: A combined experimental and computational study of 11 uracil derivatives (369 visite)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2006 Jan 18; 128(2): 607-619.
Impact Factor: 7.696
Dettagli Esporta in BibTeX Esporta in EndNote
Barone V, De Rienzo F, Langella E, Menziani MC, Rega N, Sola M
* A computational protocol to probe the role of solvation effects on the reduction potential of azurin mutants (237 visite)
Proteins (ISSN: 0887-3585, 1097-0134, 1097-0134electronic), 2006 Jan 1; 62(1): 262-269.
Impact Factor: 3.73
Dettagli Esporta in BibTeX Esporta in EndNote
Berisio R, Loguercio S, De Simone A, Zagari A, Vitagliano L
* Polyproline helices in protein structures: A statistical survey (313 visite)
Protein Pept Lett (ISSN: 0929-8665, 1875-5305), 2006; 13(8): 847-854.
Impact Factor: 1.13
Dettagli Esporta in BibTeX Esporta in EndNote
Lahr SJ, Engel DE, Stayrook SE, Maglio O, North B, Geremia S, Lombardi A, Degrado WF
* Analysis and design of turns in α-helical hairpins (435 visite)
J Mol Biol (ISSN: 0022-2836, 1089-8638, 1089-8638electronic), 2005; 346(5): 1441-1454.
Impact Factor: 5.229
Dettagli Esporta in BibTeX Esporta in EndNote
Calhoun JR, Nastri F, Maglio O, Pavone V, Lombardi A, Degrado WF
* Artificial diiron proteins: From structure to function (461 visite)
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 2005; 80(2-3): 264-278.
Impact Factor: 2.545
Dettagli Esporta in BibTeX Esporta in EndNote
Improta R, Barone V
* Assesing the reliability of density functional methods in the conformational study of polypeptides: The treatment of intraresidue nonbonding interactions (379 visite)
J Comput Chem (ISSN: 0192-8651, 1096-987xelectronic), 2004; 25(11): 1333-1341.
Impact Factor: 3.168
Dettagli Esporta in BibTeX Esporta in EndNote
Bartolucci S, De Simone G, Galdiero S, Improta R, Menchise V, Pedone C, Pedone E, Saviano M
* An integrated structural and computational study of the thermostability of two thioredoxin mutants from Alicyclobacillus acidocaldarius (302 visite)
J Bacteriol Journal Of Bacteriology (ISSN: 0021-9193, 1098-5530), 2003 Jul; 185(14): 4285-4289.
Impact Factor: 4.175
Dettagli Esporta in BibTeX Esporta in EndNote
Improta R, Mele F, Crescenzi O, Benzi C, Barone V
* Understanding the role of stereoelectronic effects in determining collagen stability. 2. A quantum mechanical/molecular mechanical study of (Proline-Proline-Glycine)n polypeptides (325 visite)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2002 Jul 3; 124(26): 7857-7865.
Impact Factor: 6.201
Dettagli Esporta in BibTeX Esporta in EndNote
Improta R, Kudin KN, Scuseria GE, Barone V
* Structure and magnetic properties of nitroxide molecular crystals by density functional calculations employing periodic boundary conditions (227 visite)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2002 Jan 9; 124(1): 113-120.
Impact Factor: 6.201
Dettagli Esporta in BibTeX Esporta in EndNote
Saracino GAA, Tedeschi A, D'Errico G, Improta R, Franco L, Ruzzi M, Corvaia C, Barone V
* Solvent polarity and pH effects on the magnetic properties of ionizable nitroxide radicals: A combined computational and experimental study of 2, 2, 5, 5-tetramethyl-3-carboxypyrrolidine and 2, 2, 6, 6-tetramethyl-4-carboxypiperidine nitroxides (253 visite)
J Phys Chem A (ISSN: 1089-5639, 1520-5215electronic), 2002; 106(44): 10700-10706.
Impact Factor: 2.765
Dettagli Esporta in BibTeX Esporta in EndNote
Saviano M, Romanelli A, Bucci E, Pedone C, Mischiati C, Bianchi N, Feriotto G, Borgatti M, Gambari R
Computational procedures to explain the different biological activity of DNA/DNA, DNA/PNA and PNA/PNA hybrid molecules mimicking NF-κB binding sites (454 visite)
J Biomol Struct Dyn (ISSN: 0739-1102, 1538-0254electronic, 0739-1102linking), 2000 Dec; 18(3): 353-362.
Impact Factor: 1.826
Dettagli Esporta in BibTeX Esporta in EndNote
74 Records (70 escludendo Abstract e Conferenze).
Impact factor totale: 362.33 (354.004 escludendo Abstract e Conferenze).
Impact factor a 5 anni totale: 363.667 (355.186 escludendo Abstract e Conferenze).
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