Home Ricerca Sedi Chi siamo Organigramma Personale Contatti Didattica Login Documenti EN
Progetti in evidenza
INCIPIT
(Link esterno)

ISTAPCA
(1035 visite)

LightDyNAmics
(824 visite)

Fondo Europeo Pesca
(434 visite)

 INMiND
(1051 visite)

Fondazione Veronesi
(Link esterno)

Instruct-IT
(Link esterno)

Euro-BioImaging
(Link esterno)

 PRIN
(1185 visite)

 eHealthNet
(975 visite)

  Ponrec
(920 visite)

MFAG Grant
(1002 visite)

MERIT
(Link esterno)


Collegamenti



Novel adenine/thymine photodimerization channels mapped by PCM/TD-DFT calculations on dApT and TpdA dinucleotides (28 visite)

Martinez-fernandez L, Improta R

Photochem Photobiol Sci (ISSN: 1474-9092electronic, 1474-905xlinking), 2017 Jun 22; N/D: N/D-N/D.

Tipo di articolo: Journal Article,

Impact factor: 2.344

Impact factor a 5 anni: 2.474


Parole chiave: Non disponibili.

Url: Non disponibile.

Despite the biological relevance of AT-rich DNA sequences, the excited state paths associated with the photochemical reactions involving adenine and thymine stacked pairs have never been characterized, and the structure of the most abundant photoproduct in DNA is unknown. PCM/TD-M052X calculations on dApT and TpdA unveil the paths leading to the main photoproduct in TpdA, provide new insights into the reasons why it is not formed in dApT and show the existence of a new photochemical path, which could produce the precursor of the most abundant genomic AT/TA photoproduct. Our calculations confirm that anti/anti conformers are photochemically active and show that the dynamical solvation effects could significantly modulate the reaction yields.
*** IBB - CNR ***

Consiglio Nazionale delle Ricerche, Istituto di Biostrutture e Bioimmagini, 80134 Naples, Italy., Consiglio Nazionale delle Ricerche, Istituto di Biostrutture e Bioimmagini, 80134 Naples, Italy and LIDYL, CEA, CNRS, Universite Paris, Saclay, F-91191 Gif-sur-Yvette, France. robimp@unina.it.,
Non disponibile.
Nessun risultato.
Nessun risultato.


Contiene: [X]      Estesa  

Autori: [X]   E Tipo di lavoro: [X]

E Data iniziale: Data finale: [X]   E Sede:  E    Affiliazione IBB   [Pulisci modulo]

* Insights into the binding mode of sulphamates and sulphamides to hCA II: crystallographic studies and binding free energy calculations (58 visite)
De Simone G, Langella E, Esposito D, Supuran CT, Monti SM, Winum JY, Alterio V
J Enzyme Inhib Med Chem (ISSN: 1475-6374electronic, 1475-6366linking), 2017 Dec; 32(1): 1002-1011.
Dettagli    Esporta in BibTeX    Esporta in EndNote

* Multiple Electronic and Structural Factors Control Cyclobutane Pyrimidine Dimer and 6-4 Thymine-Thymine Photodimerization in a DNA Duplex (23 visite)
Conti I, Martinez-fernandez L, Esposito L, Hofinger S, Nenov A, Garavelli M, Improta R
Chemistry (ISSN: 1521-3765electronic, 0947-6539linking), 2017 Oct 26; 23(60): 15177-15188.
Dettagli    Esporta in BibTeX    Esporta in EndNote

* Photophysics of Deoxycytidine and 5-Methyldeoxycytidine in Solution: A Comprehensive Picture by Quantum Mechanical Calculations and Femtosecond Fluorescence Spectroscopy (38 visite)
Martinez-fernandez L, Pepino AJ, Segarra-marti J, Jovaisaite J, Vaya I, Nenov A, Markovitsi D, Gustavsson T, Banyasz A, Garavelli M, Improta R
J Am Chem Soc (ISSN: 1520-5126electronic, 0002-7863linking), 2017 Jun 14; 139(23): 7780-7791.
Dettagli    Esporta in BibTeX    Esporta in EndNote

* Tautomers of a Fluorescent G Surrogate and Their Distinct Photophysics Provide Additional Information Channels (53 visite)
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.
Dettagli    Esporta in BibTeX    Esporta in EndNote

* Ultrafast Excited-State Deactivation of 8-Hydroxy-2′-deoxyguanosine Studied by Femtosecond Fluorescence Spectroscopy and Quantum-Chemical Calculations (75 visite)
Changenet-Barret P, Gustavsson T, Improta R, Markovitsi D
J Phys Chem A (ISSN: 1089-5639, 1520-5215electronic), 2015; 119(23): 6131-6139.
Dettagli    Esporta in BibTeX    Esporta in EndNote

* Quantum-classical calculation of the absorption and emission spectral shapes of oligothiophenes at low and room temperature by first-principle calculations (29 visite)
Improta R, Ferrer FJ, Stendardo E, Santoro F
Chemphyschem (ISSN: 1439-7641electronic, 1439-4235linking), 2014 Oct 20; 15(15): 3320-3333.
Dettagli    Esporta in BibTeX    Esporta in EndNote

* Quantum mechanical calculations unveil the structure and properties of the absorbing and emitting excited electronic states of guanine quadruplex (87 visite)
Improta R
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2014 Jun 23; 20(26): 8106-8115.
Dettagli    Esporta in BibTeX    Esporta in EndNote

* Relative stability of the La and Lb excited states in adenine and guanine: Direct evidence from TD-DFT calculations of MCD spectra (76 visite)
Santoro F, Improta R, Fahleson T, Kauczor J, Norman P, Coriani S
J Phys Chem Lett (ISSN: 1948-7185, 1948-7185electronic), 2014 Jun 5; 5(11): 1806-1811.
Dettagli    Esporta in BibTeX    Esporta in EndNote

* Correction: Peptide bond distortions from planarity: New insights from quantum mechanical calculations and peptide/protein crystal structures (PLoS ONE) (58 visite)
Improta R, Vitagliano L,  Esposito L
Plos One (ISSN: 1932-6203, 1932-6203electronic), 2014; 9(1): N/D-N/D.
Dettagli    Esporta in BibTeX    Esporta in EndNote

* Mitochondrial Small Conductance SK2 Channels Prevent Glutamate-induced Oxytosis and Mitochondrial Dysfunction (72 visite)
Dolga AM, Netter MF, Perocchi F, Doti N, Meissner L, Tobaben S, Grohm J, Zischka H, Plesnila N, Decher N, Culmsee C
J Biol Chem Journal Of Biological Chemistry (ISSN: 0021-9258, 1083-351x), 2013 Apr 12; 288(15): 10792-10804.
Dettagli    Esporta in BibTeX    Esporta in EndNote

* Activation of KCNN3/SK3/K(Ca)2. 3 channels attenuates enhanced calcium influx and inflammatory cytokine production in activated microglia (98 visite)
Dolga AM, Letsche T, Gold M, Doti N, Bacher M, Chiamvimonvat N, Dodel R, Culmsee C
Glia (ISSN: 1098-1136), 2012 Dec; 60(12): 2050-2064.
Dettagli    Esporta in BibTeX    Esporta in EndNote

* Vibrationally resolved absorption and emission spectra of dithiophene in the gas phase and in solution by first-principle quantum mechanical calculations (65 visite)
Stendardo E, Avila FJA, Santoro F, Improta R
J Chem Theory Comput (ISSN: 1549-9618, 1549-9626electronic, 1549-9618linking), 2012; 8(11): 4483-4493.
Dettagli    Esporta in BibTeX    Esporta in EndNote

* Peptide bond distortions from planarity: New insights from quantum mechanical calculations and peptide/protein crystal structures (96 visite)
Improta R, Vitagliano L, Esposito L
Plos One (ISSN: 1932-6203, 1932-6203electronic), 2011 Sep 16; 6(9): e24533-e24533.
Dettagli    Esporta in BibTeX    Esporta in EndNote

* Structural characterization of triorganotin(IV) complexes with sodium fusidate and DFT calculations (65 visite)
Abbate M, Casella G, Fiore T, Grasso G, Pellerito C, Scopelliti M, Spinella A, Pellerito L
J Organomet Chem (ISSN: 0022-328x), 2010 May 1; 695(9): 1405-1413.
Dettagli    Esporta in BibTeX    Esporta in EndNote

* Photoinduced dynamics of guanosine monophosphate in water from broad-band transient absorption spectroscopy and quantum-chemical calculations (67 visite)
Karunakaran V, Kleinermanns K, Improta R, Kovalenko SA
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2009; 131(16): 5839-5850.
Dettagli    Esporta in BibTeX    Esporta in EndNote

* The excited states of adenine and thymine nucleoside and nucleotide in aqueous solution: A comparative study by time-dependent DFT calculations (70 visite)
Improta R, Barone V
Theor Chem Acc (ISSN: 1432-881x), 2008 Jul; 120(4-6): 491-497.
Dettagli    Esporta in BibTeX    Esporta in EndNote

* Can TD-DFT calculations accurately describe the excited states behavior of stacked nucleobases? The cytosine dimer as a test case (77 visite)
Santoro F, Barone V, Improta R
J Comput Chem (ISSN: 0192-8651, 1096-987xelectronic, 0192-8651linking), 2008 Apr 30; 29(6): 957-964.
Dettagli    Esporta in BibTeX    Esporta in EndNote

* Ab initio calculations of absorption spectra of large molecules in solution: Coumarin C153 (72 visite)
Improta R, Barone V, Santoro F
Angew Chem Int Ed (ISSN: 1433-7851, 1521-3773electronic), 2007; 46(3): 405-408.
Dettagli    Esporta in BibTeX    Esporta in EndNote

* Influence of base stacking on excited-state behavior of polyadenine in water, based on time-dependent density functional calculations (50 visite)
Santoro F, Barone V, Improta R
Proc Natl Acad Sci U S A (ISSN: 0027-8424, 1091-6490, 0027-8424print), 2007; 104(24): 9931-9936.
Dettagli    Esporta in BibTeX    Esporta in EndNote

* A state-specific polarizable continuum model time dependent density functional theory method for excited state calculations in solution (69 visite)
Improta R, Barone V, Scalmani G, Frisch MJ
J Chem Physj Chem Phys (ISSN: 0021-9606), 2006 Sep 7; 125(5): N/D-N/D.
Dettagli    Esporta in BibTeX    Esporta in EndNote

* Assessing the acid-base and conformational properties of histidine residues in human prion protein (125-228) by means of pKα calculations and molecular dynamics simulations (122 visite)
Langella E, Improta R, Crescenzi O, Barone V
Proteins (ISSN: 0887-3585, 1097-0134, 1097-0134electronic), 2006 Jul 1; 64(1): 167-177.
Dettagli    Esporta in BibTeX    Esporta in EndNote

* A State-Specific Pcm Td-Dft Method For Equilibrium And Non-Equilibrium Excited State Calculations In Solution (95 visite)
Improta R, Barone V, Scalmani G, Frisch MJ
The Journal Of Chemical Physics (ISSN: 0897-690online, 0021-9606printed), 2006; 125(5): 54103-54103.
Dettagli    Esporta in BibTeX    Esporta in EndNote

* Interconnected water channels and isolated hydrophobic cavities in a calixarene-based, nanoporous supramolecular architecture (53 visite)
Tedesco C, Immediata I, Gregoli L, Vitagliano L, Immirzi A, Neri P
Crystengcomm (ISSN: 1466-8033), 2005; 7: 449-453.
Dettagli    Esporta in BibTeX    Esporta in EndNote

* Free energy perturbation and molecular dynamics calculations of copper binding to azurin (80 visite)
Pappalardo M, Milardi D, Grasso DM, La Rosa C
J Comput Chem (ISSN: 0192-8651, 1096-987xelectronic), 2003 Apr 30; 24(6): 779-785.
Dettagli    Esporta in BibTeX    Esporta in EndNote

* CCK8 peptide derivatized with diphenylphosphine for rhenium labelling: Synthesis and molecular mechanics calculations (69 visite)
Morelli G, De Luca S, Tesauro D, Saviano M, Pedone C, Dolmella A, Visentin R, Mazzi U
J Pept Sci (ISSN: 1075-2617, 1099-1387, 1075-2617print), 2002 Jul; 8(7): 373-381.
Dettagli    Esporta in BibTeX    Esporta in EndNote

* Structure and magnetic properties of nitroxide molecular crystals by density functional calculations employing periodic boundary conditions (57 visite)
Improta R, Kudin KN, Scuseria GE, Barone V
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2002 Jan 9; 124(1): 113-120.
Dettagli    Esporta in BibTeX    Esporta in EndNote

Structure Of Copper(ii) Complexes With L-Leucyl-D-Phenylalanine Or L-Leucyl-L-Phenylalanine And Lcao-Scf-Mo Calculations On The Stabilization Of Copper(ii) Complexes Due To D-π Interaction With Aromatic Ring (73 visite)
Maccarrone G, Nardin G, Randaccio L, Tabbì G, Rosi M, Sgamellotti A, Rizzarelli E, Zangrando E
Dalton Trans, 1996; N/D: 3449-3453.
Dettagli    Esporta in BibTeX    Esporta in EndNote



27 Records (25 escludendo Abstract e Conferenze).
Impact factor totale: 138.642 (131.384 escludendo Abstract e Conferenze).
Impact factor a 5 anni totale: 147.012 (139.333 escludendo Abstract e Conferenze).

Interrogazione bibliografica effettuata: (([btitle] "photodimerization" OR [btitle] "channels" OR [btitle] "calculations") AND NOT [id] = 53546)







    Esporta in BibTeX    Esporta in EndNote

Ultima modifica di Gennaro Angrisano in data Monday 10 July 2017, 12:21:24
28 visite. Ultima visita in data Tuesday 26 June 2018, 14:06:45

Webmaster and developer: Marco Comerci
Per problemi e suggerimenti: adminibb.cnr.it
Ultimo aggiornamento: Tuesday 17 July 2018, 15:40:12