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Excited States behavior of nucleobases in solution: insights from computational studies (85 visite)

Improta R, Barone V

Topics In Current Chemistry (ISSN: 0340-1022), 2015; 355: 329-357.

Tipo di articolo: Journal Article,

Impact factor: 4.014

Impact factor a 5 anni: 4.777


Parole chiave: Non disponibili.

Url: Non disponibile.

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.
*** IBB - CNR ***

Istituto Biostrutture e Bioimmagini-CNR, Via Mezzocannone 16, 80134, Naples, Italy, robimp@unina.it.
Non disponibile.


Contiene: [X]      Estesa  

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* The Issue of Gadolinium Retained in Tissues: Insights on the Role of Metal Complex Stability by Comparing Metal Uptake in Murine Tissues Upon the Concomitant Administration of Lanthanum- and Gadolinium-Diethylentriamminopentaacetate (53 visite)
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* Binding of Zn(II) to Tropomyosin Receptor Kinase A in Complex with Its Cognate Nerve Growth Factor: Insights from Molecular Simulation and in Vitro Essays (44 visite)
Pietropaolo A, Magri A, Greco V, Losasso V, La Mendola D, Sciuto S, Carloni P, Rizzarelli E
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Roviello GN
Amino Acids, 2018; DOI10.1007/s00726-01: N/D-N/D.
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Arabian Journal Of Chemistry, 2018; inpress: N/D-N/D.
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Sgarlata C, Arena G, Bonomo RP, Giuffrida A, Tabbi G
J Inorg Biochem (ISSN: 1873-3344electronic, 0162-0134linking), 2017 Dec 8; 180: 89-100.
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* Insights into the role of reactive sulfhydryl groups of Carbonic Anhydrase III and VII during oxidative damage (91 visite)
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J Enzyme Inhib Med Chem (ISSN: 1475-6374electronic, 1475-6366linking), 2017 Dec; 32(1): 5-12.
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Persico M, Fattorusso R, Taglialatela-scafati O, Chianese G, De Paola I, Zaccaro L, Rondinelli F, Lombardo M, Quintavalla A, Trombini C, Fattorusso E, Fattorusso C, Farina B
Sci Rep (ISSN: 2045-2322electronic, 2045-2322linking), 2017 Apr 6; 7: 45485-45485.
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* Vibronic approach to the calculation of the decay rate of the photoexcited charge-transfer state of Guanine-Cytosine stacked dimer in water solution (54 visite)
Cerezo J, Martinez-fernandez L, Improta R, Santoro F
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* fac-[Re(H2O)3(CO)3]+ Complexed with Histidine and Imidazole in aqueous solution: Speciation, Affinity and Binding Features (54 visite)
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* The anticonvulsant sulfamide JNJ-26990990 and its S, S-dioxide analog strongly inhibit carbonic anhydrases: solution and X-ray crystallographic studies (80 visite)
Di Fiore A, De Simone G, Alterio V, Riccio V, Winum JY, Carta F, Supuran CT
Org Biomol Chem (ISSN: 1477-0520linking, 1477-0539electronic), 2016 Jun 07; 14(21): 4853-4858.
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* Synthetic approaches to nucleopeptides containing all the four nucleobases, and nucleic acid-binding studies on a mixed-sequence nucleo-oligolysine (91 visite)
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Stendardo E, Ferrer F, Santoro F, Improta R
Theoretical Chemistry Accounts, 2016 Jun; 135: 1-17.
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* Self-assembly of PEGylated tetra-phenylalanine derivatives: structural insights from solution and solid state studies (77 visite)
Diaferia C, Mercurio FA, Giannini C, Sibillano T, Morelli G, Leone M, Accardo A
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* Cisplatin encapsulation within a ferritin nanocage: A high-resolution crystallographic study (79 visite)
Pontillo N, Pane F, Messori L, Amoresano A, Merlino A
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* Quantum Mechanical Studies on the Photophysics and the Photochemistry of Nucleic Acids and Nucleobases (116 visite)
Improta R, Santoro F, Blancafort L
Chemical Reviews (ISSN: 0009-2665), 2016; 116(6): 3540-3593.
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* The maturation mechanism of γ-glutamyl transpeptidases: Insights from the crystal structure of a precursor mimic of the enzyme from Bacillus licheniformis and from site-directed mutagenesis studies (83 visite)
Pica A, Chi M-C, Chen Y-Y, D'Ischia M, Lin L-L, Merlino A
Biochim Biophys Acta (ISSN: 1570-9639, 0925-4439, 0006-3002), 2016; 1864(2): 195-203.
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* Erratum to: High-resolution color-Doppler ultrasound for the study of skin growths (94 visite)
Scotto di Santolo M, Sagnelli M, Mancini M, Scalvenzi M, Delfino M, Schonauer F, Molea G, Ayala F, Salvatore M
Archives Of Dermatological Research (ISSN: 1432-069xelectronic, 0340-3696linking), 2015 Apr 7; Epub: N/D-N/D.
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* Messages from the Border: Novel Insights in Signal Transduction Pathways Involved in Tumor Invasion and Metastasis (94 visite)
Ciccarelli M, Rusciano MR, Sorriento D, Maione AS, Soprano M, Iaccarino G, Illario M
Journal Of Cancer Therapy (ISSN: 2151-1934), 2015 Feb 11; 6: 199-212.
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* High-resolution color-Doppler ultrasound for the study of skin growths (86 visite)
Scotto di Santolo M, Sagnelli M, Mancini M, Scalvenzi M, Delfino M, Schonauer F, Molea G, Ayala F, Salvatore M
Archives Of Dermatological Research (ISSN: 0340-3696, 1432-069xelectronic, 0340-3696linking), 2015 Jan 21; Epub: N/D-N/D.
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* Structural conversion of the transformer protein RfaH: new insights derived from protein structure prediction and molecular dynamics simulations (131 visite)
Balasco N, Barone D, Vitagliano L
J Biomol Struct Dyn (ISSN: 0739-1102, 1538-0254electronic), 2015 Jan 12; 33(10): 2173-2179.
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* Simultaneous quantification of amino acids and Amadori products in foods through ion-pairing liquid chromatography-high-resolution mass spectrometry (144 visite)
Troise AD, Fiore A, Roviello GN, Monti SM, Fogliano V
Amino Acids (ISSN: 0939-4451, 1438-2199, 1438-2199electronic), 2015 Jan; 47(1): 111-124.
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* Interactions of carboplatin and oxaliplatin with proteins: Insights from X-ray structures and mass spectrometry studies of their ribonuclease A adducts (83 visite)
Messori L, Marzo T, Merlino A
J Chem Res (ISSN: 0162-0134, 1873-3344, 0162-0134print), 2015; N/D: N/D-N/D.
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* Structural insights into and activity analysis of the antimicrobial peptide myxinidin (108 visite)
Cantisani M, Finamore E, Mignogna E, Falanga A, Nicoletti GF, Pedone C, Morelli G, Leone M, Galdiero M, Galdiero S
Antimicrobial Agents And Chemotherapy (ISSN: 1098-6596, 0066-4804), 2014 Sep; 58(9): 5280-5290.
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* First-principle computation of absorption and fluorescence spectra in solution accounting for vibronic structure, temperature effects and solvent inhomogenous broadening (153 visite)
Avila Ferrer FJ, Cerezo J, Soto J, Improta R, Santoro F
Comput Theor Chem Elsevier (ISSN: 2210-271x), 2014 Jul 15; 1040-1041: 328-337.
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* Comments on Structural studies of haemoglobin from pisces species shortfin mako shark (Isurus oxyrinchus) at 1. 9 angstrom resolution by P. Ramesh et al. (2013). J. Synchrotron Rad. 20, 843-847 (85 visite)
Merlino A, Vergara A, Vitagliano L
Journal Of Synchrotron Radiation (ISSN: 0909-0495), 2014 Jul; 21: N/D-N/D.
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* Molecular recognition of Cullin3 by KCTDs: Insights from experimental and computational investigations (105 visite)
Balasco N, Pirone L, Smaldone G, Di Gaetano S, Esposito L, Pedone E, Vitagliano L
Biochim Biophys Acta (ISSN: 1570-9639, 0006-3002, 0925-4439), 2014 Jul; 1844(7): 1289-1298.
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* G-quadruplex DNA recognition by nucleophosmin: new insights from protein dissection (107 visite)
Scognamiglio PL, Di Natale C, Leone M, Poletto M, Vitagliano L, Tell G, Marasco D
Biochim Biophys Acta (ISSN: 0006-3002print, 0006-3002linking, 0005-2728), 2014 Jun; 1840(6): 2050-2059.
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* Structural insights on nanoparticles containing gadolinium complexes as potential theranostic (92 visite)
Accardo A, Ringhieri P, Szekely N, Pipich V, Luchini A, Paduano L, Tesauro D
Colloid Polym Sci Springer Verlag (ISSN: 0303-402x), 2014 May; 292(5): 1121-1127.
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* Deciphering the zinc coordination properties of the prokaryotic zinc finger domain: The solution structure characterization of Ros87 H42A functional mutant (104 visite)
Palmieri M, Russo L, Malgieri G, Esposito S, Baglivo I, Rivellino A, Farina B, de Paola I, Zaccaro L, Milardi D, Isernia C, Pedone PV, Fattorusso R
J Chem Res (ISSN: 0162-0134, 1873-3344, 0162-0134print), 2014 Feb; 131: 30-36.
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* Extracranial Brain Draining Veins In Mouse: Assessment By High Resolution Ultrasound And Mr Angiography Of The Neck (85 visite) (PDF 98 visite)
Mancini M, Palma G, Tedeschi E, Greco A, Ragucci M
Abstract, 2014 Feb; N/D: N/D-N/D.
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* Conformational Disorder In Phosphopeptides: Solution Studies By Cd And Nmr Techniques (97 visite)
Leone M, Mercurio FA, Vincenzi M, Accardo A, Ringhieri P, Tesauro D, Carrière F, Rossi F
Peptidomics, 2014; 1: 14-21.
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* Correction: Peptide bond distortions from planarity: New insights from quantum mechanical calculations and peptide/protein crystal structures (PLoS ONE) (72 visite)
Improta R, Vitagliano L,  Esposito L
Plos One (ISSN: 1932-6203, 1932-6203electronic), 2014; 9(1): N/D-N/D.
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* Low resolution X-ray structure of γ-glutamyltranspeptidase from Bacillus licheniformis: Opened active site cleft and a cluster of acid residues potentially involved in the recognition of a metal ion (100 visite)
Lin L-L, Chen Y-Y, Chi M-C, Merlino A
Biochim Biophys Acta (ISSN: 1570-9639, 0006-3002, 0925-4439), 2014; 1844(9): 1523-1529.
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* The Structural Comparison Between Membrane-Associated Human Carbonic Anhydrases Provides Insights Into Drug Design Of Selective Inhibitors (120 visite)
Alterio V, Pan P, Parkkila S, Buonanno M, Supuran CT, Monti SM, De Simone G
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 2014; 101(7): 769-778.
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* Tumors, IGF-2, and Hypoglycemia: Insights From the Clinic, the Laboratory, and the Historical Archive (669 visite)
Dynkevich Y, Rother KI, Whitford I, Qureshi S, Galiveeti S, Szulc AL, Danoff A, Breen TL, Kaviani N, Shanik MH, LeRoith D, Vigneri R, Koch CA, Roth J
Endocrine Reviews (ISSN: 0163-769x), 2013 Dec; 34(6): 798-826.
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Lombardi A, Nigri G, Scopinaro F, Maggi S, Mattei M, Bonifacino A, Parisella M, Soluri A, Amanti C
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Bergamo P, Cocca E, Palumbo R, Gogliettino M, Rossi M, Palmieri G
Plos One (ISSN: 1932-6203, 1932-6203electronic), 2013 Nov 19; 8(11): N/D-N/D.
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* Determination Of Formal Redox Potentials In Aqueous Solution Of Copper(ii) Complexes With Ligands Having Nitrogen And Oxygen Donor Atoms And Comparisonwith Their Epr And Uv–vis Spectral Features (95 visite)
Tabbì G, Giuffrida A, Bonomo RP
J Chem Res (ISSN: 1873-3344, 0162-0134, 0162-0134print), 2013 Nov; 128: 137-145.
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* A biophysical characterization of the folded domains of KCTD12: insights into interaction with the GABA(B2) receptor (99 visite)
Correale S, Esposito C, Pirone L, Vitagliano L, Di Gaetano S, Pedone E
Journal Of Molecular Recognition (ISSN: 0952-3499, 0952-2349), 2013 Oct; 26(10): 488-495.
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* Three-dimensional domain swapping and supramolecular protein assembly: insights from the X-ray structure of a dimeric swapped variant of human pancreatic RNase (124 visite)
Pica A, Merlino A, Buell AK, Knowles TJ, Pizzo E, D'Alessio G, Sica F, Mazzarella L
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* Dopaminergic Neuronal Imaging in Genetic Parkinson's Disease: Insights into Pathogenesis (121 visite)
McNeill A, Wu RM, Tzen KY, Aguiar PC, Arbelo JM, Barone P, Bhatia K, Barsottini O, Bonifati V, Bostantjopoulou S, Bressan R, Cossu G, Cortelli P, Felicio A, Ferraz HB, Herrera J, Houlden H, Hoexter M, Isla C, Lees A, Lorenzo-Betancor O, Mencacci NE, Pastor P, Pappata S, Pellecchia MT, Silveria-Moriyama L, Varrone A, Foltynie T, Schapira AH
Plos One (ISSN: 1932-6203, 1932-6203electronic), 2013 Jul 23; 8(7): e69190-e69190.
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* A Novel Interdomain Interface In Crystallins: Structural Characterization Of The Beta Gamma-Crystallin From Geodia Cydonium At 0. 99 Angstrom Resolution (144 visite)
Vergara A, Grassi M, Sica F, Pizzo E, D’Alessio G, Mazzarella L, Merlino A
Acta Crystallogr Sect D Biol Crystallogr Acta Crystallographica Section D Biological Crystallography (ISSN: 0907-4449), 2013 Jun; 69(6): 960-967.
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* Interaction of Anticancer Ruthenium Compounds with Proteins: High-Resolution X-ray Structures and Raman Microscopy Studies of the Adduct between Hen Egg White Lysozyme and AziRu (103 visite)
Vergara A, D’Errico G, Montesarchio D, Mangiapia G, Paduano L, Merlino A
Inorg Chem (ISSN: 0020-1669, 1520-510x, 1520-510xelectronic), 2013 Apr 15; 52(8): 4157-4159.
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* Insights for an accurate comparison of computational data to experimental absorption and emission spectra: Beyond the vertical transition approximation (87 visite)
Avila Ferrer FJ, Cerezo J, Stendardo E, Improta R, Santoro F
J Chem Theory Comput (ISSN: 1549-9618, 1549-9626electronic), 2013 Apr; 9(4): 2072-2082.
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* Affinity, speciation, and molecular features of copper(II) complexes with a prion tetraoctarepeat domain in aqueous solution: insights into old and new results (111 visite)
Di Natale G, Osz K, Kállay C, Pappalardo G, Sanna D, Impellizzeri G, Sóvágó I, Rizzarelli E
Chemistry (ISSN: 1521-3765, 0947-6539, 1521-3765electronic), 2013 Mar 11; 19(11): 3751-3761.
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* Local tumor control probability to evaluate an applicator-guided volumetric-modulated arc therapy solution as alternative of 3D brachytherapy for the treatment of the vaginal vault in patients affected by gynecological cancer (85 visite)
Pedicini P, Strigari L, Caivano R, Fiorentino A, Califano G, Nappi A, Improta G, Storto G, Cozzolino M, Chiumento C, Fusco V, Vavassori A, Benassi M, Orecchia R, Salvatore M
Journal Of Applied Clinical Medical Physics (ISSN: 1526-9914), 2013 Mar 04; 14(2): 4N/D-4N/D.
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* High-resolution positron emission tomography/computed tomography imaging of the mouse heart (168 visite)
Greco A, Fiumara G, Gargiulo S, Gramanzini M, Brunetti A, Cuocolo A
Exp Physiol Experimental Physiology (ISSN: 1469-445x, 0958-0670), 2013 Mar; 98(3): 645-651.
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* Multi-pathway excited state relaxation of adenine oligomers in aqueous solution: A joint theoretical and experimental study (83 visite)
Banyasz A, Gustavsson T, Onidas D, Changenet-Barret P, Markovitsi D, Improta R
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2013 Mar; 19(11): 3762-3774.
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* Heterotypic Sam-Sam Association Between Odin-Sam1 And Arap3-Sam: Binding Affinity And Structural Insights (90 visite)
Mercurio FA, Marasco D, Pirone L, Scognamiglio PL, Pedone E, Pellecchia M, Leone M
Chembiochem (ISSN: 1439-4227, 1439-9422, 1439-7633), 2013 Jan 2; 14(1): 100-106.
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* Evolutionary screening and adsorption behavior of engineered M13 bacteriophage and derived dodecapeptide for selective decoration of gold interfaces (99 visite)
Causa F, Della Moglie R, Iaccino E, Mimmi S, Marasco D, Scognamiglio PL, Battista E, Palmieri C, Cosenza C, Sanguigno L, Quinto I, Scala G, Netti PA
J Colloid Interface Sci (ISSN: 0021-9797, 1095-7103electronic, 0021-9797linking), 2013 Jan 1; 389(1): 220-229.
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* Insights Into The Mechanism Of Interaction Between Trehalose-Conjugated Beta-Sheet Breaker Peptides And Aβ(1-42) Fibrils By Molecular Dynamics Simulations (114 visite)
Autiero I, Langella E, Saviano M
Molecular Biosystems (ISSN: 1742-206x, 1742-2206), 2013; 9(11): 2835-2841.
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* New device based on the super spatial resolution (SSR) method (136 visite)
Soluri A, Atzeni G, Ucci A, Bellone T, Cusanno F, Rodilossi G, Massari R
Nuclear Instruments And Methods In Physics Research Section A, 2013; 728: 150-156.
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* Solution conformational features and interfacial properties of an intrinsically disordered peptide coupled to alkyl chains: A new class of peptide amphiphiles (94 visite)
Accardo A, Leone M, Tesauro D, Aufiero R, Bénarouche A, Cavalier JF, Longhi S, Carriere F, Rossi F
Mol Biosyst (ISSN: 1742-206x), 2013; 9(6): 1401-1410.
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* High-resolution structures of two complexes between thrombin and thrombin-binding aptamer shed light on the role of cations in the aptamer inhibitory activity (109 visite)
Russo Krauss I, Merlino A, Randazzo A, Novellino E, Mazzarella L, Sica F
Nucleic Acids Res (ISSN: 0305-1048, 1362-4962, 1362-4962electronic), 2012 Sep; 40(16): 8119-8128.
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* Reproducibility and accuracy of non-invasive measurement of infarct size in mice with high-resolution PET/CT (110 visite)
Greco A, Petretta MP, Larobina M, Gargiulo S, Panico M, Nekolla SG, Esposito G, Petretta M, Brunetti A, Cuocolo A
J Nucl Cardiol (ISSN: 1532-6551, 1071-3581, 1532-6551electronic), 2012 Jun; 19(3): 492-499.
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* Structural and inhibition insights into carbonic anhydrase CDCA1 from the marine diatom Thalassiosira weissflogii (123 visite)
Alterio V, Langella E, Viparelli F, Vullo D, Ascione G, Dathan NA, Morel FM, Supuran CT, De Simone G, Monti SM
Biochimie (ISSN: 0300-9084, 1638-6183, 1638-6183electronic), 2012 May; 94(5): 1232-1241.
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* Mapping key interactions in the dimerization process of HBHA from Mycobacterium tuberculosis, insights into bacterial agglutination (108 visite)
Esposito C, Cantisani M, D'Auria G, Falcigno L, Pedone E, Galdiero S, Berisio R
Febs Lett (ISSN: 0014-5793, 0014-5793print, 1873-3468electronic), 2012 Mar 23; 586(6): 659-667.
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* Solution Structure of the First Sam Domain of Odin and Binding Studies with the EphA2 Receptor (91 visite)
Mercurio FA, Marasco D, Pirone L, Pedone E, Pellecchia M,  Leone M
Biochemistry (ISSN: 0006-2960, 1520-4995, 1520-4995electronic), 2012 Mar 13; 51(10): 2136-2145.
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* Crystallographic and spectroscopic characterizations of Sulfolobus solfataricus TrxA1 provide insights into the determinants of thioredoxin fold stability (97 visite)
Esposito L, Ruggiero A, Masullo M, Ruocco MR, Lamberti A, Arcari P, Zagari A, Vitagliano L
Journal Of Structural Biology (ISSN: 1047-8477), 2012 Feb; 177(2): 506-512.
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* Vibrationally resolved absorption and emission spectra of dithiophene in the gas phase and in solution by first-principle quantum mechanical calculations (80 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.
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* Excited state proton transfer is not involved in the ultrafast deactivation of Guanine-cytosine pair in solution (69 visite)
Biemann L, Kovalenko SA, Kleinermanns K, Mahrwald R, Markert M, Improta R
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2011 Dec 14; 133(49): 19664-19667.
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* Peptide bond distortions from planarity: New insights from quantum mechanical calculations and peptide/protein crystal structures (114 visite)
Improta R, Vitagliano L, Esposito L
Plos One (ISSN: 1932-6203, 1932-6203electronic), 2011 Sep 16; 6(9): e24533-e24533.
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* Structural and functional insights into IkappaB-alpha/HIV-1 Tat interaction (129 visite)
Vitagliano L, Fiume G, Scognamiglio PL, Doti N, Cannavo R, Puca A, Pedone C, Scala G, Quinto I, Marasco D
Biochimie (ISSN: 0300-9084, 1638-6183, 1638-6183electronic), 2011 Sep; 93(9): 1592-1600.
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* Electrochemical characterization of ordered arrays of metallo-porphyrins in aqueous solution (105 visite)
Tabbì G, Di Mauro G, Purrello R, Bonomo RP
Dalton Trans (ISSN: 1477-9226, 1477-9234, 1477-9234electronic), 2011 Apr 28; 40(16): 4223-4229.
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* Computing the inhomogeneous broadening of electronic transitions in solution: A first-principle quantum mechanical approach (80 visite)
Avila FF, Improta R, Santoro F, Barone V
Phys Chem Chem Phys (ISSN: 1463-9076, 1463-3907, 1463-9084electronic), 2011; 13(38): 17007-17012.
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* Super Spatial Resolution (SSR) method for scintigraphic imaging (169 visite)
Trinci G, Massari R, Scandellari M, Scopinaro F, Soluri A
Nuclear Instruments And Methods In Physics Research Section A, 2011; 626-627(1): 120-127.
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* Reproducibility of Quantitative Measurement of Infarct Size in Mice With High-Resolution PET/CT Imaging (90 visite)
Ferro A, Greco A, Gargiulo S, Larobina M, Petretta MP, Esposito G, Panico M, Nekolla SG, Brunetti A, Cuocolo A
Eur J Nucl Med Mol Imaging (ISSN: 1619-7070, 1619-7089, 0340-6997), 2010 Oct; 37: N/D-N/D.
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* Insights into Prion Protein Stability (97 visite)
Benetti F, Pastorino L, Attanasio F, Rizzarelli E, Legname G
Prion (ISSN: 1933-6896), 2010 Jul; 4(3): N/D-N/D.
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* Carbonic anhydrase inhibitors: Crystallographic and solution binding studies for the interaction of a boron-containing aromatic sulfamide with mammalian isoforms I-XV (88 visite)
Di Fiore A, Monti SM, Innocenti A, Winum J-Y, De Simone G, Supuran CT
Bioorg Med Chem Lett Bioorganic And Medicinal Chemistry Letters (ISSN: 0960-894x), 2010 Jun 15; 20(12): 3601-3605.
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* Free-Energy Profile for CO Binding to Separated Chains of Human and Trematomus newnesi Hemoglobin: Insights from Molecular Dynamics Simulations and Perturbed Matrix Method (78 visite)
Merlino A, Vergara A, Sica F, Aschi M, Amadei A, Di Nola A, Mazzarella L
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2010 May 27; 114(20): 7002-7008.
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* Time-Dependent and Time-Independent Approaches for the Computation of Absorption Spectra of Uracil Derivatives in Solution (79 visite)
Improta R, Lami A, Barone V SF
International Journal Of Quantum Chemistry (ISSN: 0020-7608), 2010 Mar 5; 110(3): 624-636.
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* The excited electronic states of adenine-guanine stacked dimers in aqueous solution: A PCM/TD-DFT study (86 visite)
Santoro F, Barone V, Lami A, Improta R
Phys Chem Chem Phys (ISSN: 1463-9076, 1463-3907, 1463-9084electronic), 2010; 12(19): 4934-4948.
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* 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 (86 visite)
Improta R, Barone V
J Mol Struct Theochem (ISSN: 0166-1280), 2009 Nov 30; 914(1-3): 87-93.
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* Lung disease assessment in primary ciliary dyskinesia: a comparison between chest high-field magnetic resonance imaging and high-resolution computed tomography findings (103 visite)
Montella S, Santamaria F, Salvatore M, Maglione M, Iacotucci P, De Santi MM, Mollica C
Italian Journal Of Pediatrics (ISSN: 1824-7288, 1720-8424), 2009 Sep 6; 35(1): 24-24.
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* Assessment of chest high-field magnetic resonance imaging in children and young adults with noncystic fibrosis chronic lung disease: comparison to high-resolution computed tomography and correlation with pulmonary function (89 visite)
Montella S, Santamaria F, Salvatore M, Pignata C, Maglione M, Iacotucci P, Mollica C
Invest Radiol (ISSN: 1536-0210, 0020-9996, 1536-0210electronic), 2009 Sep; 44(9): 532-538.
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* Insights into the catalytic mechanism of the Bcp family: functional and structural analysis of Bcp1 from Sulfolobus solfataricus (114 visite)
D'Ambrosio K, Limauro D, Pedone E, Galdi I, Pedone C, Bartolucci S, De Simone G
Proteins (ISSN: 1097-0134, 0887-3585, 1097-0134electronic), 2009 Sep; 76(4): 995-1006.
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* Conformational preferences of the full chicken prion protein in solution and its differences with respect to mammals (93 visite)
Pietropaolo A, Muccioli L, Zannoni C, Rizzarelli E
Chemphyschem (ISSN: 1439-7641, 1439-4235, 1439-7641electronic), 2009 Jul 13; 10(9-10): 1500-1510.
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* Three-dimensional diabatic models for the ππ* → nπ*excited-state decay of uracil derivatives in solution (74 visite)
Santoro F, Improta R, Barone V
Theor Chem Acc (ISSN: 1432-881x), 2009 Jun; 123(3-4): 273-286.
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* Structural analysis of BldR from Sulfolobus solfataricus provides insights into the molecular basis of transcriptional activation in Archaea by MarR family proteins (151 visite)
Di Fiore A, Fiorentino G, Vitale RM, Ronca R, Amodeo P, Pedone C, Bartolucci S, De Simone G
J Mol Biol Journal Of Molecular Biology (ISSN: 1089-8638, 0022-2836, 1089-8638electronic), 2009 May 8; 388(3): 559-569.
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* Structural insights into the interaction between the Cripto CFC domain and the ALK4 receptor (93 visite)
Calvanese L, Saporito A, Oliva R, D'Auria G, Pedone C, Paolillo L, Ruvo M, Marasco D, Falcigno L
J Pept Sci (ISSN: 1075-2617, 1099-1387, 1075-2617print), 2009 Mar; 15(3): 175-183.
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* Phase behavior and crystallogenesis under counter-diffusion conditions of the collagen-model peptide (Pro-Pro-Gly)10 (87 visite)
Vergara A, Castagnolo D, Carotenuto L, Vitagliano L, Berisio R, Sorrentino G, Gonzalez-ramirez L, Garcia-ruiz J, Zagari A
J Cryst Growth (ISSN: 0022-0248), 2009 Jan 1; 311(2): 304-309.
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* Effects Of High Frequency Ultrasound On Echogenicity Of Ultrasound Contrast Agents Solutions (84 visite)
Mancini M, Speranza A, Greco A, Salvatore M
Endocrinology, 2009; 35(8S): 221-221.
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* Sterochemistry And Thermodynamics Of The Inclusion Of Aliphatic And Aromatic Anionic Guests In A Tetracationic Calix [4] Arene In Acidic And Neutral Aqueous Solutions (65 visite)
Sgarlata C, Bonaccorso C, Gulino FG, Zito V, Arena G, Sciotto D
New Journal Of Chemistry, 2009; 33: 991-991.
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* 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 (76 visite)
Santoro F, Barone V, Improta R
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2009; 131(42): 15232-15245.
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* The polarizability in solution of tetra-phenyl-porphyrin derivatives in their excited electronic states: A PCM/TD-DFT study (71 visite)
Improta R, Ferrante C, Bozio R, Barone V
Phys Chem Chem Phys (ISSN: 1463-9076, 1463-3907, 1463-9084electronic), 2009; 11(22): 4664-4673.
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* Insights into stability and toxicity of amyloid-like oligomers by replica exchange molecular dynamics analyses (93 visite)
De Simone A, Esposito L, Pedone C, Vitagliano L
Biophysical Journal (ISSN: 1542-0086, 0006-3495), 2008 Sep 15; 95(4): 1965-1973.
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* Insights into cytochrome c-cardiolipin interaction. Role played by ionic strength (109 visite)
Sinibaldi F, Fiorucci L, Patriarca A, Lauceri R, Ferri T, Coletta M, Santucci R
Biochemistry (ISSN: 0006-2960, 1520-4995, 1520-4995electronic), 2008 Jul 1; 47(26): 6928-6935.
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* The excited states of adenine and thymine nucleoside and nucleotide in aqueous solution: A comparative study by time-dependent DFT calculations (83 visite)
Improta R, Barone V
Theor Chem Acc (ISSN: 1432-881x), 2008 Jul; 120(4-6): 491-497.
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* Insights into structure, stability, and toxicity of monomeric and aggregated polyglutamine models from molecular dynamics simulations (91 visite)
Esposito L, Paladino A, Pedone C, Vitagliano L
Biophysical Journal (ISSN: 1542-0086, 0006-3495), 2008 May 15; 94(10): 4031-4040.
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* Quantum mechanical computations and spectroscopy: From small rigid molecules in the gas phase to large flexible molecules in solution (83 visite)
Barone V, Improta R, Rega N
Acc Chem Res (ISSN: 0001-4842), 2008 May; 41(5): 605-616.
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* Can TD-DFT calculations accurately describe the excited states behavior of stacked nucleobases? The cytosine dimer as a test case (92 visite)
Santoro F, Barone V, Improta R
J Comput Chem (ISSN: 0192-8651, 1096-987xelectronic, 0192-8651linking), 2008 Apr 30; 29(6): 957-964.
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* Atomic Resolution (1. 1 Angstrom) Structure Of The Ribosome-Inactivating Protein Pd-L4 From Phytolacca Dioica L. Leaves (101 visite)
Ruggiero A, Chambery A, Di Maro A, Parente A, Berisio R
Proteins (ISSN: 0887-3585, 1097-0134, 1097-0134electronic), 2008 Apr; 71(1): 8-15.
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* High-resolution, hand-held camera for sentinel-node detection (91 visite)
Scopinaro F, Tofani A, di Santo G, Di Pietro B, Lombardi A, Lo Russo M, Soluri A, Massari R, Trotta C, Amanti C
Cancer Biotherapy And Radiopharmaceuticals (ISSN: 1084-9785, 1084-4978), 2008 Feb; 23(1): 43-52.
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* High-Resolution Imaging System (HiRIS) based on H9500 PSPMT (137 visite)
Trotta C, Massari R, Trinci G, Palermo N, Boccalini S, Scopinaro F, Soluri A
Nuclear Instruments And Methods In Physics Research Section A, 2008; 593(3): 454-458.
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The Excited States Of Pi-Stacked 9-Methyl Adenine Oligomers: A Td-Dft Study In Aqueous Solution (71 visite)
Improta R
Physical Chemistry Chemical Physics, 2008; 10: 2656-2664.
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* The Prokaryotic Cys2his2 Zinc Finger Domain Adopts A Novel Fold As Revealed By The Solution Structure Of Agrobacterium Tumefaciens Ros Dna Binding Domain (81 visite)
Malgieri G, Russo L, Esposito S, Baglivo I, Zaccaro L, Pedone EM, Di Blasio B, Isernia C, Pedone PV, Fattorusso R
Proc Natl Acad Sci U S A (ISSN: 0027-8424, 1091-6490, 0027-8424print), 2007 Oct 30; 104(44): 17341-17346.
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* Toward effective and reliable fluorescence energies in solution by a new state specific polarizable continuum model time dependent density functional theory approach (73 visite)
Improta R, Scalmani G, Frisch MJ, Barone V
J Chem Physj Chem Phys (ISSN: 0021-9606), 2007 Sep 21; 127(7): N/D-N/D.
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* Carbonic anhydrase inhibitors: Inhibition of human, bacterial, and archaeal isozymes with benzene-1, 3-disulfonamides-Solution and crystallographic studies (90 visite)
Alterio V, De Simone G, Monti SM, Scozzafava A, Supuran CT
Bioorg Med Chem Lett Bioorganic And Medicinal Chemistry Letters (ISSN: 0960-894x), 2007 Sep 1; 17(15): 4201-4207.
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* An NMR and molecular dynamics investigation of the avian prion hexarepeat conformational features in solution (88 visite)
Pietropaolo A, Raiola L, Muccioli L, Tiberio G, Zannoni C, Fattorusso R, Isernia C, La Mendola D, Pappalardo G, Rizzarelli E
Chemical Physics Letters (ISSN: 0009-2614), 2007 Jul 6; 442(1-3): 110-118.
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* UV-vis spectra of p-benzoquinone anion radical in solution by a TD-DFT/PCM approach (179 visite)
Barone V, Improta R, Morelli G, Santoro F
Theor Chem Acc (ISSN: 1432-881x), 2007 Jul; 118(1): 143-148.
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* Insights Into The Structural Basis Of The Gadd45beta-Mediated Inactivation Of The Jnk Kinase, Mkk7/Jnkk2 (98 visite)
Papa S, Monti SM, Vitale RM, Bubici C, Jayawardena S, Alvarez K, De Smaele E, Dathan N, Pedone C, Ruvo M, Franzoso G
J Biol Chem Journal Of Biological Chemistry (ISSN: 0021-9258, 1083-351x), 2007 Jun 29; 282(26): 19029-19041.
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* High resolution small animal single photon emission computed tomography: Uptake of [99mTc]bombesin and [123I]ioflupane by rat brain (112 visite)
Scopinaro F, Massari R, Varvarigou AD, D'Alessandria C, Trotta C, Di Santo GP, Soluri A
Q J Nucl Med Mol Imaging (ISSN: 1824-4785, 1824-4478, 1824-4785linking), 2007 Jun; 51(2): 204-210.
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* Effective method to compute vibrationally resolved optical spectra of large molecules at finite temperature in the gas phase and in solution (71 visite)
Santoro F, Lami A, Improta R, Barone V
J Chem Physj Chem Phys (ISSN: 0021-9606), 2007 May 14; 126(18): 184102-184102.
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* Excited state properties of sizable molecules in solution: From structure to reactivity (82 visite)
Santoro F, Barone V, Benzi C, Improta R
Theor Chem Acc (ISSN: 1432-881x), 2007 May; 117(5-6): 1073-1084.
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* A Molecular Dynamics Study of Pilus Subunits: Insights into Pilus Biogenesis (108 visite)
Vitagliano L, Ruggiero A, Pedone C, Berisio R
J Mol Biol Journal Of Molecular Biology (ISSN: 0022-2836, 1089-8638, 1089-8638electronic), 2007 Apr 6; 367(4): 935-941.
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* Effective method to compute Franck-Condon integrals for optical spectra of large molecules in solution (77 visite)
Santoro F, Improta R, Lami A, Bloino J, Barone V
J Chem Physj Chem Phys (ISSN: 0021-9606), 2007 Feb 28; 126(8): 084509-084509.
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* Ab initio calculations of absorption spectra of large molecules in solution: Coumarin C153 (83 visite)
Improta R, Barone V, Santoro F
Angew Chem Int Ed (ISSN: 1433-7851, 1521-3773electronic), 2007; 46(3): 405-408.
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* Erratum: Effective Method To Compute Franck-Condon Integrals For Optical Spectra Of Large Molecules In Solution (55 visite)
Santoro F, Improta R, Lami A, Bloino J, Barone V
J Chem Physj Chem Phys (ISSN: 0021-9606), 2007; 126(16): N/D-N/D.
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* Influence of base stacking on excited-state behavior of polyadenine in water, based on time-dependent density functional calculations (63 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.
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* New high spatial resolution portable camera in medical imaging (84 visite) (PDF 81 visite)
Trotta C, Massari R, Palermo N, Scopinaro F, Soluri A
Nuclear Instruments And Methods In Physics Research Section A, 2007; 577(3): 604-610.
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* Radioisotope guided surgery with imaging probe, a hand-held high-resolution gamma camera (78 visite) (PDF 81 visite)
Soluri A, Trotta C, Scopinaro F, Tofani A, D'Alessandria C, Pasta V, Stella S, Massari R
Nuclear Instruments And Methods In Physics Research Section A, 2007; 583(2-3): 366-371.
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* Spectroscopic and self-association behavior of a porphyrin-β- cyclodextrin conjugate (92 visite)
Puglisi A, Purrello R, Rizzarelli E, Sortino S, Vecchio G
New Journal Of Chemistry (ISSN: 1144-0546), 2007; 31(8): 1499-1506.
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* Towards the understanding of the excited state dynamics of nucleic acids: Solvent and stacking effect on the photophysical behavior of nucleobases (79 visite)
Santoro F, Gustavsson T, Lami S, Barone V, Improta R
Aip Conf Proc (ISSN: 0094-243x), 2007; 963(2): 631-634.
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* Molecular imaging: High-resolution detectors for early diagnosis and therapy monitoring of breast cancer (101 visite)
Garibaldi F, Cisbani E, Colilli S, Cusanno F, Fratoni R, Giuliani F, Gricia M, Lucentini M, Fratoni R, Lo Meo S, Magliozzi ML, Santanvenere F, Cinti MN, Pani R, Pellegrini R, Simonetti G, Schillaci O, Del Vecchio S, Salvatore M, Majewski S, Lanza RC, De Vincentis G, Scopinaro F
Nuclear Instruments And Methods In Physics Research Section A (ISSN: 0168-9002), 2006 Dec 20; 569(2SPEC.ISS.): 286-290.
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* Effect of salts on the structural behavior of hPrP α2-helix-derived analogues: The counterion perspective (102 visite)
Ronga L, Palladino P, Tizzano B, Marasco D, Benedetti E, Ragone R, Rossi F
J Pept Sci (ISSN: 1075-2617, 1099-1387, 1075-2617print), 2006 Dec; 12(12): 790-795.
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* Solution structure of mouse Cripto CFC domain and its inactive variant Trp107Ala (88 visite)
Calvanese L, Saporito A, Marasco D, D'Auria G, Minchiotti G, Pedone C, Paolillo L, Falcigno L, Ruvo M
J Med Chem (ISSN: 0022-2623, 1520-4804, 0022-2623print), 2006 Nov 30; 49(24): 7054-7062.
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* High resolution crystal structure of deoxy hemoglobin from Trematomus bernacchii at different pH values: The role of histidine residues in modulating the strength of the root effect (91 visite)
Mazzarella L, Vergara A, Vitagliano L, Merlino A, Bonomi G, Scala S, Verde C, Di Prisco G
Proteins (ISSN: 0887-3585, 1097-0134, 1097-0134electronic), 2006 Nov 1; 65(2): 490-498.
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* A state-specific polarizable continuum model time dependent density functional theory method for excited state calculations in solution (82 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.
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* A Parameter Free Quantum Mechanical Approach To The Calculation Of Electron Transfer Rates For Large Systems In Solution (68 visite)
Improta R, Barone V, Newton MD
Chemphyschem (ISSN: 1439-4235, 1439-7641, 1439-7641electronic), 2006 Jun 12; 7(6): 1211-1215.
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* Novel And Selective Alpha (v) Beta3 Receptor Peptide Antagonist: Design, Synthesis, And Biological Behavior (155 visite)
Del Gatto A, Zaccaro L, Grieco P, Novellino E, Zannetti A, Del Vecchio S, Iommelli F, Salvatore M, Pedone C, Saviano M
J Med Chem (ISSN: 0022-2623, 1520-4804, 0022-2623print), 2006 Jun 1; 49(11): 3416-3420.
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* Insights on a new PDI-like family: Structural and functional analysis of a protein disulfide oxidoreductase from the bacterium Aquifex aeolicus (111 visite)
Pedone E, D'Ambrosio K, De Simone G, Rossi M, Pedone C, Bartolucci S
J Mol Biol Journal Of Molecular Biology (ISSN: 0022-2836, 1089-8638, 1089-8638electronic), 2006 Feb 10; 356(1): 155-164.
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* Singlet excited-state behavior of uracil and thymine in aqueous solution: A combined experimental and computational study of 11 uracil derivatives (125 visite)
Gustavsson T, Banyasz A, Lazzarotto E, Markovitsi D, Scalmani G, Frisch MJ, Barone V, Improta R
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2006 Jan 18; 128(2): 607-619.
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* A combined femtosecond fluorescence and TD-DFT study of uracil derivatives in aqueous solution (77 visite)
Gustavsson T, Lazzarotto E, Markovitsi D, Banyasz AA, Improta R, Scalmani G
Femtochemistry Vii Elsevier (ISSN: 9780-4445), 2006; N/D: 254-257.
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* A State-Specific Pcm Td-Dft Method For Equilibrium And Non-Equilibrium Excited State Calculations In Solution (108 visite)
Improta R, Barone V, Scalmani G, Frisch MJ
The Journal Of Chemical Physics (ISSN: 0897-690online, 0021-9606printed), 2006; 125(5): 54103-54103.
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* Bombesin receptors and transplanted stem cells in rat brain: High-resolution scan with 99mTc BN1 (100 visite)
Scopinaro F, Paschali E, Di Santo G, Antonellis T, Massari R, Trotta C, Gourni H, Bouziotis P, David V, Soluri A, Varvarigou AD
Nuclear Instruments And Methods In Physics Research Section A, 2006; 569(2SPEC.ISS.): 525-528.
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* High-resolution mini gamma camera for diagnosis and radio-guided surgery in diabetic foot infection (124 visite)
Scopinaro F, Capriotti G, Di Santo G, Capotondi C, Micarelli A, Massari R, Trotta C, Soluri A
Nuclear Instruments And Methods In Physics Research Section A, 2006; 569(2SPEC.ISS.): 269-272.
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* High-resolution scintigraphy and 99mTc Bombesin are able to guide Mammotome biopsy and to detect lymph node invasion (75 visite)
Di Santo G, Archimandritis S, Soluri A, Trotta C, Massari R, Parisella MG, Anastasia A, Mattei M, Monteleone F, Chiacchiararelli L, Varvarigou A, Scopinaro F
Nuclear Instruments And Methods In Physics Research Section A, 2006; 569(2SPEC.ISS.): 171-174.
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* Lysozyme mutual diffusion in solutions crowded by poly(ethylene glycol) (70 visite)
Vergara A, Capuano F, Paduano L, Sartorio R
Macromoleculesmacromolecules (ISSN: 0024-9297), 2006; 39(13): 4500-4506.
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* Pressure perturbation calorimetry of poly(ethylene) glycol solutions in water (68 visite)
Attanasio F, Rialdi G, Swierzewski R, Zielenkiewicz W
Journal Of Thermal Analysis And Calorimetry (ISSN: 1388-6150), 2006; 83(3): 637-640.
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* Small field of view, high-resolution, portable γ-camera for axillary sentinel node detection (62 visite)
Soluri A, Massari R, Trotta C, Tofani A, Di Santo G, Di Pietro B, Di Paolo ML, Roncacci A, Amanti C, Scopinaro F
Nuclear Instruments And Methods In Physics Research Section A, 2006; 569(2SPEC.ISS.): 273-276.
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* Structural analysis of Siah1-Siah-interacting protein interactions and insights into the assembly of an E3 ligase multiprotein complex (92 visite)
Santelli E, Leone M, Li C, Fukushima T, Preece NE, Olson AJ, Ely KR, Reed JC, Pellecchia M, Liddington RC, Matsuzawa S-I
J Biol Chem Journal Of Biological Chemistry (ISSN: 0021-9258, 1083-351x), 2005 Oct 7; 280(40): 34278-34287.
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* Artificial di-iron proteins: solution characterization of four helix bundles containing two distinct types of inter-helical loops (67 visite)
Maglio O, Nastri F, Calhoun JR, Lahr S, Wade H, Pavone V, Degrado WF, Lombardi A
J Biol Inorg Chem (ISSN: 0949-8257print, 0949-8257linking, 1432-1327electronic), 2005 Aug; 10(5): 539-549.
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* Determination of the concentration scaling law of the scattering coefficient of water solutions of intralipid at 832 nm by comparison between collimated detection measurements and Monte Carlo simulations (90 visite)
Autiero M, Liuzzi R, Riccio P, Roberti G
Lasers Surg Med (ISSN: 0196-8092, 0196-8092print, 0196-8092linking), 2005 Jun; 36(5): 414-422.
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* High resolution mini-gammacamera and 99mTc [HMPAO] - leukocytes for diagnosis of infection and radioguided surgery in diabetic foot (138 visite)
Soluri A, Massari R, Trotta C, Stella S, Cavaiola S, Capriotti G, Di Santo GP, Di Paolo ML, Mangano AM, Liberatore M, Micarelli A, Bruzzese A, Pasta V
Il Giornale Di Chirurgia (ISSN: 0391-9005), 2005 Jun; 26(6-7): 246-250.
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* Carbonic anhydrase inhibitors. Zonisamide is an effective inhibitor of the cytosolic isozyme II and mitochondrial isozyme V: solution and X-ray crystallographic studies (102 visite)
De Simone G, Di Fiore A, Menchise V, Pedone C, Antel J, Casini A, Scozzafava A, Wurl M, Supuran CT
Bioorg Med Chem Lett Bioorganic And Medicinal Chemistry Letters (ISSN: 0960-894x), 2005 May 2; 15(9): 2315-2320.
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* Open interface and large quaternary structure movements in 3D domain swapped proteins: Insights from molecular dynamics simulations of the C-terminal swapped dimer of ribonuclease (114 visite)
Merlino A, Ceruso MA, Vitagliano L, Mazzarella L
Biophysical Journal (ISSN: 0006-3495, 1542-0086), 2005 Mar; 88(3): 2003-2012.
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* Absorption and fluorescence spectra of uracil in the gas phase and in aqueous solution: A TD-DFT quantum mechanical study (155 visite)
Improta R, Barone V
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2004 Nov 10; 126(44): 14320-14321.
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* The crystal structure of an EST2 mutant unveils structural insights on the H group of the carboxylesterase/lipase family (105 visite)
De Simone G, Menchise V, Alterio V, Mandrich L, Rossi M, Manco G, Pedone C
J Mol Biol Journal Of Molecular Biology (ISSN: 0022-2836, 1089-8638, 1089-8638electronic), 2004 Oct 8; 343(1): 137-146.
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* Structural features of the inactive and active states of the melanin-concentrating hormone receptors: Insights from molecular simulations (149 visite)
Vitale RM, Pedone C, De Benedetti PG, Fanelli F
Proteins (ISSN: 0887-3585, 1097-0134, 1097-0134electronic), 2004 Sep 15; 56(3): 430-448.
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* High Resolution Crystallographic Studies Of Alpha-Hemolysin-Phospholipid Complexes Define Heptamer-Lipid Head Group Interactions: Implication For Understanding Protein-Lipid Interactions (91 visite)
Galdiero S, Gouaux E
Protein Sci (ISSN: 0961-8368, 1469-896xelectronic), 2004 Jun; 13(6): 1503-1511.
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* Solution structure and backbone dynamics of the K18G/R82E Alicyclobacillus acidocaldarius thioredoxin mutant: A molecular analysis of its reduced thermal stability (80 visite)
Leone M, Di Lello P, Ohlenschläger O, Pedone E, Bartolucci S, Rossi M, Di Blasio B, Pedone C, Saviano M, Isernia C, Fattorusso R
Biochemistry (ISSN: 0006-2960, 1520-4995, 1520-4995electronic), 2004 May 25; 43(20): 6043-6058.
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* Nucleophilic Cyclopropane Ring Opening in Duocarmycin SA Derivatives by Methanol under Acid Conditions: A Quantum Mechanical Study in the Gas-Phase and in Solution (91 visite)
Cimino P, Improta R, Bifulco G, Riccio R, Gomez-paloma L, Barone V
J Org Chem (ISSN: 0022-3263), 2004; 69(8): 2816-2824.
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* Structural investigation of the HIV-1 envelope glycoprotein gp160 cleavage site: Solution conformation of a 41-mer peptide (64 visite)
Oliva R, Falcigno L, D'Auria G, Gargiulo D, Dettin M, Pasquato A, Di Bello C, Paolillo L
Peptide Revolution, 2004; N/D: N/D-N/D.
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* Insights into peptide nucleic acid (PNA) structural features: The crystal structure of a D-lysine-based chiral PNA-DNA duplex (125 visite)
Menchise V, De Simone G, Tedeschi T, Corradini R, Sforza S, Marchelli R, Capasso D, Saviano M, Pedone C
Proc Natl Acad Sci U S A (ISSN: 0027-8424, 1091-6490, 0027-8424print), 2003 Oct 14; 100(21): 12021-12026.
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* Conformational behavior and magnetic properties of a nitroxide amino acid derivative in vacuo and in aqueous solution (85 visite)
D'Amore M, Improta R, Barone V
J Phys Chem A (ISSN: 1089-5639, 1520-5215electronic), 2003; 107(32): 6264-6269.
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* Water stability and cytotoxic activity relationship of a series of ferrocenium derivatives. ESR insights on the radical production during the degradation process (111 visite)
Tabbì G, Cassino C, Cavigiolio G, Colangelo D, Ghiglia A, Viano I, Osella D
J Med Chem (ISSN: 0022-2623, 1520-4804, 0022-2623print), 2002 Dec 19; 45(26): 5786-5796.
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* Non-covalent synthesis in aqueous solution of discrete multi-porphyrin aggregates with programmable stoichiometry and sequence (83 visite)
Moschetto A, Lauceri R, Gulino FG, Sciotto D, Purrello R
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2002 Dec 11; 124(49): 14536-14537.
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* Conformational and spectroscopic analysis of the tyrosyl radical dipeptide analogue in the gas phase and in aqueous solution by a density functional/continuum solvent model (77 visite)
Langella E, Improta R, Barone V
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2002 Sep 25; 124(38): 11531-11540.
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* Conformational analysis of the tyrosine dipeptide analogue in the gas phase and in aqueous solution by a density functional/continuum solvent model (86 visite)
Langella E, Rega N, Improta R, Crescenzi O, Barone V
J Comput Chem (ISSN: 0192-8651, 1096-987xelectronic), 2002 Apr 30; 23(6): 650-661.
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* Crystal Structure Of The Alcohol Dehydrogenase From The Hyperthermophilic Archaeon Sulfolobus Solfataricus At 1. 85 Angstrom Resolution (104 visite)
Esposito L, Sica F, Raia CA, Giordano A, Rossi M, Mazzarella L, Zagari A
J Mol Biol Journal Of Molecular Biology (ISSN: 0022-2836, 1089-8638, 1089-8638electronic), 2002 Apr 26; 318(2): 463-477.
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* Recent advances in atomic resolution protein crystallography (85 visite)
Esposito L, Vitagliano L, Mazzarella L
Protein And Peptide Letters (ISSN: 0929-8665, 1875-5305), 2002 Apr; 9(2): 95-105.
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* Quantum mechanical study of the conformational behavior of proline and 4R-hydroxyproline dipeptide analogues in vacuum and in aqueous solution (75 visite)
Benzi C, Improta R, Scalmani G, Barone V
J Comput Chem (ISSN: 0192-8651, 1096-987xelectronic), 2002 Feb; 23(3): 341-350.
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* Atomic resolution structures of ribonuclease A at six pH values (101 visite)
Berisio R, Sica F, Lamzin VS, Wilson KS, Zagari A, Mazzarella L
Acta Crystallogr Sect D Biol Crystallogr Acta Crystallographica Section D Biological Crystallography (ISSN: 0907-4449), 2002; 58(3): 441-450.
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* Atomic Resolution Structures Of Rnase A At Six Ph Values (75 visite)
Berisio R, Sica F, Lamzin VS, Wilson KS, Zagari A, Mazzarella L
Acta Crystallogr D Biol Crystallogr, 2002; N/D: 441-450.
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* Electrospray mass spectrometric studies of L-carnosine (β-alanyl-L-histidine) complexes with copper(II) or zinc ions in aqueous solution (101 visite)
Mineo P, Vitalini D, La Mendola D, Rizzarelli E, Scamporrino E, Vecchio G
Rapid Commun Mass Spectrom (ISSN: 0951-4198), 2002; 16(7): 722-729.
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* Synthesis and solution characterization of a porphyrin-CCK8 conjugate (91 visite)
De Luca S, Tesauro D, Di Lello P, Fattorusso R, Saviano M, Pedone C, Morelli G
J Pept Sci (ISSN: 1075-2617, 1099-1387, 1075-2617print), 2001 Jul; 7(7): 386-394.
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* Comparison of control of Listeria by nitric oxide redox chemistry from murine macrophages and no donors: Insights into listeriocidal activity of oxidative and nitrosative stress (97 visite)
Ogawa R, Pacelli R, Espey MG, Miranda KM, Friedman N, Kim SM, Cox G, Mitchell JB, Wink DA, Russo A
Free Radic Biol Med Free Radical Biology And Medicine (ISSN: 0891-5849, 0891-5849linking), 2001 Feb 1; 30(3): 268-276.
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* Atomic resolution structure of a mutant of the spectrin SH3 domain (77 visite)
Berisio R, Viguera A, Serrano L, Wilmanns M
Acta Crystallogr Sect D Biol Crystallogr Acta Crystallographica Section D Biological Crystallography (ISSN: 0907-4449), 2001 Feb; 57(2): 337-340.
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* Solid state and solution conformation of [Ala7]-phalloidin: A synthetic phallotoxin analogue (86 visite)
Zanotti G, Falcigno L, Saviano M, D'Auria G, Bruno BM, Campanile T, Paolillo L
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2001; 7(7): 1479-1485.
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Experimental evidence for the correlation of bond distances in peptide groups detected in ultrahigh-resolution protein structures (89 visite)
Esposito L, Vitagliano L, Zagari A, Mazzarella L
Protein Eng (ISSN: 0269-2139, 0269-2139print, 0269-2139linking), 2000 Dec; 13(12): 825-828.
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The ultrahigh resolution crystal structure of ribonuclease A containing an isoaspartyl residue: Hydration and sterochemical analysis (136 visite)
Esposito L, Vitagliano L, Sica F, Sorrentino G, Zagari A, Mazzarella L
J Mol Biol Journal Of Molecular Biology (ISSN: 0022-2836, 1089-8638, 1089-8638electronic), 2000 Mar 31; 297(3): 713-732.
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Conformational behavior of C(α, α)-diphenyl glycine: Extended conformation in tripeptides containing consecutive Dφg residues (90 visite)
Pavone V, Lombardi A, Saviano M, De Simone G, Nastri F, Maglio O, Omote Y, Yamanaka Y, Yamada T
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 2000 Feb; 53(2): 161-168.
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Crystal Structure Of A Collagen-Like Polypeptide With Repeating Sequence Pro-Hyp-Gly At 1. 4 Ang Resolution: Implications For Collagen Hydration (93 visite)
Berisio R, Vitagliano L, Mazzarella L, Zagari A
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 2000; 56(1): 8-13.
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Erratum: Solid state and solution conformation of 6-{4-[N-tert- butoxycarbonyl-N-(N'-ethyl)propanamide]imidazolyl}-6- deoxycyclomaltoheptaose: Evidence of self-inclusion of the boc group within the β-cyclodextrin cavity (European Journal of Organic Chemistry (2000) (1065-1076)) (102 visite)
Impellizzeri G, Pappalardo G, D'Alessandro F, Rizzarelli E, Saviano M, Iacovino R, Benedetti E, Pedone C
Eur J Org Chem (ISSN: 1434-193x), 2000; (12): 2345-2345.
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Solid state and solution conformation of 6-{4-[N-tert-butoxycarbonyl-N- (N'-ethyl)propanamide]imidazolyl}-6-deoxycyclomaltoheptaose: Evidence of self-inclusion of the Boc group within the β-cyclodextrin cavity (89 visite)
Impellizzeri G, Pappalardo G, D'Alessandro F, Rizzarelli E, Saviano M, Iacovino R, Benedetti E, Pedone C
(ISSN: 1434-193x), 2000; (6): 1065-1076.
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High-resolution scintimammography improves the accuracy of technetium-99m methoxyisobutylisonitrile scintimammography: Use of a new dedicated gamma camera (95 visite)
Scopinaro F, Pani R, De Vincentis G, Soluri A, Pellegrini R, Porfiri LM
Eur J Nucl Med Mol Imaging (ISSN: 0340-6997, 1619-7070, 1619-7089), 1999 Oct; 26(10): 1279-1288.
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Radioimmunoguided surgery in colorectal cancer: A 6-year experience with four different technical solutions (79 visite)
Renda A, Iovino F, Capasso L, Ricciardelli L, Tammaro V, Acampa W
Semin Surg Oncol Wiley Liss Inc (ISSN: 8756-0437), 1998 Dec; 15(4): 226-230.
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Structure of cyclic peptides: the crystal and solution conformation of cyclo(Phe-Phe-Aib-Leu-Pro) (126 visite)
Zanotti G, Saviano M, Saviano G, Tancredi T, Rossi F, Pedone C, Benedetti E
Journal Of Peptide Research (ISSN: 1397-002x), 1998 Jun; 51(6): 460-466.
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99mTc MIBI scintimammography with a high resolution single tube gamma camera: Preliminary study (85 visite)
De Vincentis G, Scopinaro F, Pani R, Pellegrini R, Soluri A, Ierardi M, Ballesio L, Weinberg IN, Pergola A
Anticancer Res (ISSN: 0250-7005, 0250-0700, 1791-7530electronic), 1997 May; 17(3B): 1627-1630.
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Experimental evidence at atomic resolution for intramolecular N- H···π (phenyl) interactions in a family of amino acid derivatives (95 visite)
Crisma M, Formaggio F, Valle G, Toniolo C, Saviano M, Iacovino R, Zaccaro L, Benedetti E
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 1997; 42(1): 1-6.
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Solution conformational preferences of a peptidic analogue of a natural macrolide (85 visite)
D'Andrea LD, Mazzeo M, Isernia C, Rossi F, Saviano M, Gallo P, Paolillo L, Pedone C
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 1997; 42(3): 349-361.
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Evaluation of brain perfusion with high resolution single photon emission tomography in the diagnosis of brain death (88 visite)
Soricelli A, Mainenti PP, Leone D, Discepolo A, Romano M, Varrone A, Servillo G, Serio S, Brunetti A, Salvatore M
Minerva Anestesiol (ISSN: 0375-9393), 1996 Jun; 62(6): 209-212.
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A Platinum(II) Diamino-β-cyclodextrin Complex: A Crystallographic and Solution Study. Synthesis and Structural Characterization of a Platinum(II) Complex of 6A, 6B-Diamino-6A, 6B-dideoxycyclomaltoheptaose (90 visite)
Cucinotta V, Grasso G, Pedotti S, Rizzarelli E, Vecchio G, Di Blasio B, Isernia C, Saviano M, Pedone C
Inorg Chem (ISSN: 0020-1669, 1520-510x, 1520-510xelectronic), 1996; 35(26): 7535-7540.
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Cosolute effect on crystallization of two dinucleotide complexes of bovine seminal ribonuclease from concentrated salt solutions (83 visite)
Sica F, Adinolfi S, Vitagliano L, Zagari A, Capasso S, Mazzarella L
J Cryst Growth (ISSN: 0022-0248), 1996; 168(1-4): 192-197.
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Solution and solid state structure of an aib-containing cyclodecapeptide inhibiting the cholate uptake in hepatocytes (80 visite)
Rossi F, Saviano M, Di Talia P, Di Blasio B, Pedone C, Zanotti G, Mosca M, Saviano G, Tancredi T, Ziegler K, Benedetti E
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 1996; 40(5): 465-478.
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Early changes of the arterial carotid wall in uncomplicated primary hypertensive patients: Study by ultrasound high-resolution B-mode imaging (69 visite)
Ferrara LA, Mancini M, Celentano A, Galderisi M, Iannuzzi R, Marotta T, Gaeta I
Arterioscler Thromb Vasc Biol Arteriosclerosis Thrombosis And Vascular Biology (ISSN: 1079-5642, 1049-8834), 1994 Sep; 14(8): 1290-1296.
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BIOACTIVE PEPTIDES - SOLID-STATE, SOLUTION AND MOLECULAR-DYNAMICS STUDIES OF A CYCLOLINOPEPTIDE-A RELATED CYSTINYL CYCLOPENTAPEPTIDE (91 visite)
Rossi F, Saviano M, Di Blasio B, Zanotti G, Maione AM, Tancredi T, Pedone C
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 1994 Feb; 34(2): 273-284.
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Digital imaging in radiology: preliminary results obtained with a high spatial resolution 2D silicon detector (87 visite)
Alfano B, Bandettini A, Bencivelli W, Bertolucci E, Bottigli U, Conti M, Del Guerra A, Fantacci ME, Gambaccini M, Larobina M, Marziani M, Randaccio P, Rosso V, Russo P, Stefanini A
Ieee Transactions On Nuclear Science (ISSN: 0018-9499), 1993 Sep; 40(4pt1): 987-991.
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Molecular dynamics simulation in vacuo and in solution of [Aib5, 6-D- Ala8] Cyclolinopeptide A: A conformational and comparative study (79 visite)
Saviano M, Rossi F, Pavone V, Di Blasio B, Pedone C
J Biomol Struct Dyn (ISSN: 0739-1102, 1538-0254electronic, 0739-1102linking), 1992 Jun; 9(6): 1045-1060.
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Thermodynamic and 1H-NMR Study of Proton Complex Formation of Histidine-Containing Cyclodipeptides in Aqueous Solution (84 visite)
Arena G, Impellizzeri G, Maccarrone G, Pappalardo G, Sciotto D, Rizzarelli E
J Chem Soc, 1992; N/D: 371-376.
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Stereochemical behavior of acyclic peptide-cation complexes (78 visite)
Grimaldi M, Rossi F, Saviano M, Benedetti E, Pavone V, Pedone C
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 1990; 30(1-2): 197-204.
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Comparison of the conformations of cyclolinopeptide A in the solid state and in solution (68 visite)
Tancredi T, Zanotti G, Rossi F, Benedetti E, Pedone C, Temussi PA
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 1989 Jan; 28(1): 513-523.
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Bioactive peptides: Solid-state and solution conformation of cyclolinopeptide (85 visite)
Blasio BD, Rossi F, Benedetti E, Pavone V, Pedone C, Temussi PA, Zanotti G, Tancredi T
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 1989; 111(25): 9089-9098.
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Non-Covalent Interactions in Cyclopeptide Proton Complex Formation in Aqueous Solution (73 visite)
Arena G, Impellizzeri G, Maccarrone G, Pappalardo G, Sciotto D, Rizzarelli E
Thermochim Acta, 1989; 154: 97-106.
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* An EPR and voltammetric study of simple and mixed copper(II) complexes with L- or D-glutamate and L-arginate in aqueous solution (68 visite) (PDF 64 visite)
Valora G, Bonomo RP, Tabbì G
Inorganica Chimica Acta, 2016 Lug 19; 453(2016): 62-68.
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Novel insights on nucleoamino acids: biomolecular recognition and aggregation studies of a thymine-conjugated L-phenyl alanine (54 visite)
Roviello G
Amino Acids, N/D; N/D: N/D-N/D.
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Impact factor a 5 anni totale: 776.318 (718.658 escludendo Abstract e Conferenze).

Interrogazione bibliografica effettuata: (([btitle] "behavior" OR [btitle] "nucleobases" OR [btitle] "solution" OR [btitle] "insights") AND NOT [id] = 11568)







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