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Excited state properties of sizable molecules in solution: From structure to reactivity (60 visite)

Santoro F, Barone V, Benzi C, Improta R

Theor Chem Acc (ISSN: 1432-881x), 2007 May; 117(5-6): 1073-1084.

Tipo di articolo: Journal Article,

Impact factor: 2.537

Impact factor a 5 anni: 2.564


Parole chiave: Dynamics, Excited States, Quantum Mechanical Calculations, Solution, Time-Dependent Density Functional Theory,

Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-34247564646&partnerID=40&md5=88732cae510358b1657ab8dbcb7f0e59

We review some recent advances in quantum mechanical methods devised specifically for the study of excited electronic state of large size molecules in solution. The adopted theoretical/computational framework is rooted in the density functional theory (DFT) and its time-dependent extension (TD-DFT) for the characterization of ground and excited states, in the polarizable continuum model (PCM) for the treatment of bulk solvent effects, and in time-dependent quantum mechanical methods for chemical dynamics. Selected applications to the simulation of absorption spectra, to the interpretation of time-resolved experiments, and to the computation of dissociative electron transfer rates are presented and discussed. © Springer-Verlag 2007.
*** IBB - CNR ***

Istituto per i Processi Chimico-Fisici, CNR, Area della Ric. del Via Moruzzi, 1, Pisa 56124, Italy

Dipartimento di Chimica, Università Federico II, Complesso Monte S. Angelo, via Cintia, Napoli 80126, Italy

Istituto di Biostrutture e Bioimmagini, CNR, via Mezzocannone 16, Napoli 80134, Italy
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* Photoinduced Electron Transfer in DNA: Charge Shift Dynamics between 8-Oxo-Guanine Anion and Adenine (89 visite)
Zhang Y, Dood J, Beckstead AA, Li X-B, Nguyen KV, Burrows CJ, Improta R, Kohler B
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2015; 119(24): 7491-7502.
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* Resveratrol interferes with the aggregation of membrane-bound human-IAPP: A molecular dynamics study (105 visite)
Lolicato F, Raudino A, Milardi D, La Rosa C
Eur J Med Chem (ISSN: 0223-5234, 1768-3254, 1768-3254electronic), 2015; 92: 876-881.
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* First-principle computation of absorption and fluorescence spectra in solution accounting for vibronic structure, temperature effects and solvent inhomogenous broadening (128 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 (63 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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* Quantum mechanical calculations unveil the structure and properties of the absorbing and emitting excited electronic states of guanine quadruplex (81 visite)
Improta R
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2014 Jun 23; 20(26): 8106-8115.
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* Relative stability of the La and Lb excited states in adenine and guanine: Direct evidence from TD-DFT calculations of MCD spectra (73 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.
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* Deciphering the zinc coordination properties of the prokaryotic zinc finger domain: The solution structure characterization of Ros87 H42A functional mutant (85 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 (72 visite) (PDF 78 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 (68 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) (52 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 (80 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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* Molecular Dynamics Simulations Of Pna-Pna And Pna-Dna Duplexes By The Use Of New Parameters Implemented In The Gromacs Package: A Conformational And Dynamics Study (88 visite)
Autiero I, Saviano M, Langella E
Phys Chem Chem Phys (ISSN: 1463-9076, 1463-3907, 1463-9084electronic), 2014; 16(5): 1868-1874.
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* High-resolution, handheld camera use for occult breast lesion localization plus sentinel node biopsy (SNOLL): A single-institution experience with 186 patients (59 visite)
Lombardi A, Nigri G, Scopinaro F, Maggi S, Mattei M, Bonifacino A, Parisella M, Soluri A, Amanti C
(ISSN: 1479-666x), 2013 Nov 21; N/D: 666X-666X.
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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 (75 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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* The Structure Of The Cd3 Zeta Zeta Transmembrane Dimer In Popc And Raft-Like Lipid Bilayer: A Molecular Dynamics Study (87 visite)
Petruk AA, Varriale S, Coscia MR, Mazzarella L, Merlino A, Oreste U
Biochimica Et Biophysica Acta-Biomembranes (ISSN: 0005-2736, 0006-3002e), 2013 Nov; 1828(11): 2637-2645.
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* Carbohydrate recognition by RpfB from mycobacterium tuberculosis unveiled by crystallographic and molecular dynamics analyses (70 visite)
Squeglia F, Romanò MF, Ruggiero A, Vitagliano L, De Simone A, Berisio R
Biophysical Journal (ISSN: 0006-3495, 1542-0086), 2013 Jun 4; 104(11): 2530-2539.
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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 (114 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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* The Intrinsic Stability Of The Human Prion Beta-Sheet Region Investigated By Molecular Dynamics (116 visite)
De Simonea A, Stanzione F, Marasco D, Vitagliano L, Esposito L
Journal Of Biomolecular Structure & Dynamics, 2013 May 1; 31(5): 441-452.
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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 (84 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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* Affinity, speciation, and molecular features of copper(II) complexes with a prion tetraoctarepeat domain in aqueous solution: insights into old and new results (89 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 (67 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 (144 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 (68 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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* Insights Into The Mechanism Of Interaction Between Trehalose-Conjugated Beta-Sheet Breaker Peptides And Aβ(1-42) Fibrils By Molecular Dynamics Simulations (86 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 (121 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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* Quantum-classical effective-modes dynamics of the ππ * → nπ* decay in 9H-adenine. A quadratic vibronic coupling model (65 visite)
Picconi D, Avila Ferrer FJ, Improta R, Lami A, Santoro F
Faraday Discuss (ISSN: 1359-6640), 2013; 163: 223-242.
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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 (73 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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* Symbolic Dynamics in cardiotocographic monitoring (49 visite)
Romano  M, Bifulco P, Improta G, Faiella G, Cesarelli M, Clemente F, D'Addio G
2013 E Health And Bioengineering Conference, 2013; N/D: N/D-N/D.
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* Electronic excited states responsible for dimer formation upon UV absorption directly by thymine strands: Joint experimental and theoretical study (78 visite)
Banyasz A, Douki T, Improta R, Gustavsson T, Onidas D, Vaya I, Perron M, Markovitsi D
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2012 Sep 12; 134(36): 14834-14845.
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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 (89 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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* Cation effect on the electronic excited states of guanine nanostructures studied by time-resolved fluorescence spectroscopy (67 visite)
Hua Y, Changenet-Barret P, Improta R, Vaya I, Gustavsson T, Kotlyar AB, Zikich D, Sket P, Plavec J, Markovitsi D
J Phys Chem C (ISSN: 1932-7447), 2012 Jul 12; 116(27): 14682-14689.
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* Reproducibility and accuracy of non-invasive measurement of infarct size in mice with high-resolution PET/CT (89 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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* The effect of methylation on the excited state dynamics of aminouracils (52 visite)
Gustavsson T, Improta R, Banyasz A, Vaya I, Markovitsi D
J Photochem Photobiol A Chem (ISSN: 1010-6030), 2012 Apr 15; 234: 37-43.
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* Effects of molecular dynamics and solvation on the electronic structure of molecular probes (75 visite)
Caruso P, Causà M, Cimino P, Crescenzi O, D'Amore M, Improta R, Pavone M, Rega N
Theor Chem Acc (ISSN: 1432-881x), 2012 Apr; 131(4): 1211-1212.
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* Solution Structure of the First Sam Domain of Odin and Binding Studies with the EphA2 Receptor (69 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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* Destabilization of Lipid Membranes by a Peptide Derived from Glycoprotein gp36 of Feline Immunodeficiency Virus: A Combined Molecular Dynamics/Experimental Study (66 visite)
Merlino A, Vitiello G, Grimaldi M, Sica F, Busi E, Basosi R, D’Ursi A, Fragneto G, Paduano L, D’Errico G
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2012 Jan 12; 116(1): 401-412.
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* Italian multicenter study on venous hemodynamics in multiple sclerosis: Advanced Sonological Protocol (70 visite)
Malferrari G, Del Sette M, Zedde M, Sanguigni S, Carraro C, Baracchini C, Mancini M, Stolz E
Perspect Med (ISSN: 2211-968x), 2012; 1-12: 399-403.
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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 (62 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 (54 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 (86 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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* The Interplay between ππ*/nπ* excited states in gas-phase thymine: A quantum dynamical study (54 visite)
Picconi D, Barone V, Lami A, Santoro F, Improta R
Chemphyschem (ISSN: 1439-4235, 1439-7641, 1439-7641electronic), 2011 Jul 11; 12(10): 1957-1968.
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* Electrochemical characterization of ordered arrays of metallo-porphyrins in aqueous solution (88 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 (62 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 (154 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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* NMR backbone dynamics studies of human PED/PEA-15 outline protein functional sites (79 visite)
Farina B, Pirone L, Russo L, Viparelli F, Doti N, Pedone C, Pedone E, Fattorusso R
Febs J (ISSN: 1742-4658, 1742-464x, 1742-4658electronic), 2010 Oct; 277(20): 4229-4240.
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* Reproducibility of Quantitative Measurement of Infarct Size in Mice With High-Resolution PET/CT Imaging (71 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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* Carbonic anhydrase inhibitors: Crystallographic and solution binding studies for the interaction of a boron-containing aromatic sulfamide with mammalian isoforms I-XV (67 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 (59 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 (56 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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* External and Internal Guest Binding of a Highly Charged Supramolecular Host in Water: Deconvoluting the Very Different Thermodynamics (44 visite)
Sgarlata C, Mugridge JS, Pluth MD, Tiedemann BE, Zito V, Arena G, Raymond KN
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2010 Jan 27; 132(3): 1005-1009.
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* The excited electronic states of adenine-guanine stacked dimers in aqueous solution: A PCM/TD-DFT study (68 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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* 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 (56 visite)
Improta R, Santoro F, Barone V, Lami A
J Phys Chem A (ISSN: 1089-5639, 1520-5215electronic, 1089-5639linking), 2009 Dec 31; 113(52): 15346-15354.
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* Dynamics and Stability of Amyloid-Like Steric Zipper Assemblies with Hydrophobic Dry Interfaces (81 visite)
Vitagliano L, Stanzione F, De Simone A, Esposito L
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 2009 Dec; 91(12): 1161-1171.
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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 (63 visite)
Improta R, Barone V
J Mol Struct Theochem (ISSN: 0166-1280), 2009 Nov 30; 914(1-3): 87-93.
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* Quantum dynamics of the ultrafast ππ*/nπ* population transfer in uracil and 5-fluoro-uracil in water and acetonitrile (54 visite)
Improta R, Barone V, Lami A, Santoro F
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2009 Oct 29; 113(43): 14491-14503.
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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 (83 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 (71 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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* Conformational preferences of the full chicken prion protein in solution and its differences with respect to mammals (73 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 (56 visite)
Santoro F, Improta R, Barone V
Theor Chem Acc (ISSN: 1432-881x), 2009 Jun; 123(3-4): 273-286.
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* The hemoglobins of the sub-Antarctic fish Cottoperca gobio, a phyletically basal species - oxygen-binding equilibria, kinetics and molecular dynamics (83 visite)
Giordano D, Boechi L, Vergara A, Marti MA, Samuni U, Dantsker D, Grassi L, Estrin DA, Friedman JM, Mazzarella L, Di Prisco G, Verde C
Febs Journal (ISSN: 1742-464x), 2009 Apr; 276(8): 2266-2277.
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* Molecular dynamics studies of the P pilus rod subunit PapA (69 visite)
Vitagliano L, Ruggiero A, Pedone C, Berisio R
J Pept Sci (ISSN: 1075-2617, 1099-1387, 1075-2617print), 2009 Mar; 15(3): 192-199.
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* Effects Of High Frequency Ultrasound On Echogenicity Of Ultrasound Contrast Agents Solutions (66 visite)
Mancini M, Speranza A, Greco A, Salvatore M
Endocrinology, 2009; 35(8S): 221-221.
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* Photoinduced dynamics of guanosine monophosphate in water from broad-band transient absorption spectroscopy and quantum-chemical calculations (60 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.
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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 (42 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 (57 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 (50 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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* Stability of single sheet GNNQQNY aggregates analyzed by replica exchange molecular dynamics: antiparallel versus parallel association (93 visite)
Vitagliano L, Esposito L, Pedone C, De Simone A
Biochem Biophys Res Commun (ISSN: 1090-2104, 0006-291x, 1090-2104electronic), 2008 Dec 26; 377(4): 1036-1041.
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* The role of the Cys2-Cys7 disulfide bridge in the early steps of Islet amyloid polypeptide aggregation: A molecular dynamics study (72 visite)
Milardi D, Pappalardo M, Pannuzzo M, Grasso DM, Rosa CL
Chemical Physics Letters (ISSN: 0009-2614), 2008 Oct 1; 463(4-6): 396-399.
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* Insights into stability and toxicity of amyloid-like oligomers by replica exchange molecular dynamics analyses (75 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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* Thermodynamics Of Azurin Folding: The Role Of The Copper Ion (48 visite)
Pappalardo M, Sciacca MFM, Milardi D, Grasso DM, La Rosa C
Journal Of Thermal Analysis And Calorimetry (ISSN: 1388-6150), 2008 Sep; 93(2): 575-581.
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* Effect of amino substitution on the excited state dynamics of uracil (63 visite)
Banyasz A, Gustavsson T, Keszei E, Improta R, Markovitsi D
Photochem Photobiol Sci (ISSN: 1474-905x), 2008 Jul; 7(7): 765-768.
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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 (67 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 (69 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 (66 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 (74 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 (78 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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* Structure, dynamics, and stability of assemblies of the human prion fragment SNQNNF (86 visite)
De Simone A, Pedone C, Vitagliano L
Biochem Biophys Res Commun (ISSN: 1090-2104, 0006-291x, 1090-2104electronic), 2008 Feb 15; 366(3): 800-806.
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* High-resolution, hand-held camera for sentinel-node detection (74 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 (124 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 (55 visite)
Improta R
Physical Chemistry Chemical Physics, 2008; 10: 2656-2664.
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* Time-resolved fluorescence spectroscopy and molecular dynamics simulations point out the effects of pressure on the stability and dynamics of the porcine odorant-binding protein (66 visite)
Staiano M, Saviano M, Herman P, Grycznyski Z, Fini C, Varriale A, Parracino A, Kold AB, Rossi M, D'Auria S
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 2008; 89(4): 284-291.
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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 (61 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 (54 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 (69 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 (65 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 (160 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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* High resolution small animal single photon emission computed tomography: Uptake of [99mTc]bombesin and [123I]ioflupane by rat brain (95 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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* Tracking the dynamics of secondary degeneration after stroke (42 visite)
Pappata S
J Neurol Neurosurg Psychiatry (ISSN: 0022-3050), 2007 Jun; 78(6): 554-554.
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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 (53 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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* A Molecular Dynamics Study of Pilus Subunits: Insights into Pilus Biogenesis (87 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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* Dynamics of prefrontal and cingulate activity during a reward-based logical deduction task (78 visite)
Landmann C, Dehaene S, Pappata S, Jobert A, Bottlaender M, Roumenov D, Le Bihan D
Cereb Cortex (ISSN: 1047-3211), 2007 Apr; 17(4): 749-759.
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* Effective method to compute Franck-Condon integrals for optical spectra of large molecules in solution (61 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 (69 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 (39 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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* New high spatial resolution portable camera in medical imaging (66 visite) (PDF 59 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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* Quantum dynamics of ultrafast photoinduced processes in biological molecules (53 visite)
Santoro F, Barone V, Improta R, Lami A, Olivucci M
Aip Conf Proc (ISSN: 0094-243x), 2007; 963(2): 667-670.
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* Radioisotope guided surgery with imaging probe, a hand-held high-resolution gamma camera (59 visite) (PDF 59 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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* Steered molecular dynamics studies reveal different unfolding pathways of prions from mammalian and non-mammalian species (72 visite)
Pappalardo M, Milardi D, Grasso D, La Rosa C
New Journal Of Chemistry (ISSN: 1144-0546), 2007; 31(6): 901-905.
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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 (56 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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* Tryptophan phosphorescence studies of the D-galactose/ D-glucose-binding protein from Escherichia coli provide a molecular portrait with structural and dynamics features of the protein (329 visite)
D'Auria S, Varriale A, Gonnelli M, Saviano M, Staiano M, Rossi M, Strambini GB
J Proteome Res Journal Of Proteome Research (ISSN: 1535-3893), 2007; 6(4): 1306-1312.
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* Molecular imaging: High-resolution detectors for early diagnosis and therapy monitoring of breast cancer (76 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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* Solution structure of mouse Cripto CFC domain and its inactive variant Trp107Ala (66 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 (71 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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* Singlet excited state dynamics of uracil and thymine derivatives: A femtosecond fluorescence upconversion study in acetonitrile (49 visite)
Gustavsson T, Sarkar N, Lazzarotto E, Markovitsi D, Improta R
Chemical Physics Letters (ISSN: 0009-2614), 2006 Oct 5; 429(4-6): 551-557.
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* A state-specific polarizable continuum model time dependent density functional theory method for excited state calculations in solution (66 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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* Molecular dynamics analyses of cross-beta-spine steric zipper models: beta-sheet twisting and aggregation (97 visite)
Esposito L, Pedone C, Vitagliano L
Proc Natl Acad Sci U S A (ISSN: 0027-8424, 1091-6490, 0027-8424print), 2006 Sep 1; 103(31): 11533-11538.
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* Femtosecond study on the isomerization dynamics of NK88. I. Ground-state dynamics after photoexcitation (55 visite)
Nuernberger P, Vogt G, Gerber G, Improta R, Santoro F
J Chem Phys (ISSN: 0021-9606, 0021-9606print), 2006 Jul 28; 125(4): 44512-44544.
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* Femtosecond study on the isomerization dynamics of NK88. II. Excited-state dynamics (75 visite)
Vogt G, Nuernberger P, Gerber G, Improta R, Santoro F, Nuernberger P, Vogt G, Gerber G, Improta R, Santoro F
J Chem Physj Chem Phys (ISSN: 0021-9606), 2006 Jul 28; 125(4): 44512-44512.
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* Solvent effect on the singlet excited-state dynamics of 5-fluorouracil in acetonitrile as compared with water (58 visite)
Gustavsson T, Sarkar N, Lazzarotto E, Markovitsi D, Barone V, Improta R
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2006 Jul 6; 110(26): 12843-12847.
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* 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 (113 visite)
Langella E, Improta R, Crescenzi O, Barone V
Proteins (ISSN: 0887-3585, 1097-0134, 1097-0134electronic), 2006 Jul 1; 64(1): 167-177.
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* A Parameter Free Quantum Mechanical Approach To The Calculation Of Electron Transfer Rates For Large Systems In Solution (51 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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* Polyglutamine Repeats And Beta-Helix Structure: Molecular Dynamics Study (86 visite)
Merlino A, Esposito L, Vitagliano L
Proteins (ISSN: 0887-3585, 1097-0134, 1097-0134electronic), 2006 Jun 1; 63(4): 918-927.
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* Conformation analysis of aspartame-based sweeteners by NMR spectroscopy, molecular dynamics simulations, and X-ray diffraction studies (138 visite)
De Capua A, Goodman M, Amino Y, Saviano M, Benedetti E
Chembiochem (ISSN: 1439-4227, 1439-7633, 1439-7633electronic), 2006 Feb; 7(2): 377-387.
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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 (107 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 (56 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 (92 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 (79 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 (106 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 (60 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) (56 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 (52 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 (47 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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* Artificial di-iron proteins: solution characterization of four helix bundles containing two distinct types of inter-helical loops (47 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 (69 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 (123 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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* The importance of dynamic effects on the enzyme activity: X-ray structure and molecular dynamics of onconase mutants (76 visite)
Merlino A, Mazzarella L, Carannante A, Di Fiore A, Di Donato A, Notomista E, Sica F
J Biol Chem Journal Of Biological Chemistry (ISSN: 0021-9258, 1083-351x), 2005 May 6; 280(18): 17953-17960.
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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 (84 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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* Insight into ribonuclease A domain swapping by molecular dynamics unfolding simulations (63 visite)
Esposito L, Daggett V
Biochemistry (ISSN: 0006-2960, 1520-4995, 1520-4995electronic), 2005 Mar 8; 44(9): 3358-3368.
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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 (93 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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* Checking the pH-induced conformational transition of prion protein by molecular dynamics simulations: Effect of protonation of histidine residues (79 visite)
Langella E, Improta R, Barone V
Biophysical Journal (ISSN: 0006-3495, 1542-0086), 2004 Dec; 87(6): 3623-3632.
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* Absorption and fluorescence spectra of uracil in the gas phase and in aqueous solution: A TD-DFT quantum mechanical study (133 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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* A molecular dynamics study on the conformational stability of PrP 180-193 helix II prion fragment (67 visite)
Pappalardo M, Milardi D, La Rosa C, Zannoni C, Rizzarelli E, Grasso D
Chemical Physics Letters (ISSN: 0009-2614), 2004 Jun 1; 390(4-6): 511-516.
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* Early and late effects of coronary artery bypass grafting on cardiac haemodynamics during daily physical activities in patients with coronary artery disease (64 visite)
Imbriaco M, Ferro A, Storto G, Pellegrino T, Sica G, Cuocolo A
Eur J Nucl Med Mol Imaging (ISSN: 1619-7070, 1619-7089, 0340-6997), 2004 Jun; 31(6): 852-856.
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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 (72 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 (61 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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* 3-Amino Derivative Of Beta-Cyclodextrin: Thermodynamics Of Copper (ii) Complexes And Exploitation Of Its Enantioselectivity In The Separation Of Amino Acid Racemates By Ligand Exchange Capillary Electrophoresis (79 visite)
Cucinotta V, Giuffrida A, La Mendola D, Maccarrone G, Puglisi A, Rizzarelli E, Vecchio G
And Life Sciencesjournal Of Chromatography B Analytical Technologies In The Biomedical, 2004 Feb 5; 800(1-2): 127-133.
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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 (65 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 (38 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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* Free energy perturbation and molecular dynamics calculations of copper binding to azurin (71 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.
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* Conformational behavior and magnetic properties of a nitroxide amino acid derivative in vacuo and in aqueous solution (62 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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* Non-covalent synthesis in aqueous solution of discrete multi-porphyrin aggregates with programmable stoichiometry and sequence (64 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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* Global and local motions in ribonuclease A: A molecular dynamics study (69 visite)
Merlino A, Vitagliano L, Ceruso M, Di Nola A, Mazzarella L
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 2002 Nov 15; 65(4): 274-283.
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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 (54 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 (62 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 (79 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 (64 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 (57 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 (77 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 (52 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 (78 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 (65 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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* Atomic resolution structure of a mutant of the spectrin SH3 domain (54 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 (67 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 (64 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 (115 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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Crystal Structure Of A Collagen-Like Polypeptide With Repeating Sequence Pro-Hyp-Gly At 1. 4 Ang Resolution: Implications For Collagen Hydration (71 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)) (79 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 (69 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 (77 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 (60 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) (96 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 (69 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 (69 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 (67 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 (67 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 (64 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 (61 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 (52 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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OPTIMAL DETERMINATION OF RIGHT-VENTRICULAR FILLING DYNAMICS IN SYSTEMIC HYPERTENSION (46 visite)
Cittadini A, Fazio S, Strömer H, Cuocolo A, Sabatini D, Imbriaco M, Saccá L, Douglas PS
American Heart Journal (ISSN: 0002-8703), 1995 Nov; 130(5): 1074-1082.
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Early changes of the arterial carotid wall in uncomplicated primary hypertensive patients: Study by ultrasound high-resolution B-mode imaging (56 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 (59 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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Noninvasive evaluation of cardiac hemodynamics during exercise in patients with chronic heart failure: Effects of short-term Coenzyme Q10 treatment (59 visite)
Morisco C, Nappi A, Argenziano L, Sarno D, Fonatana D, Imbriaco M, Nicolai E,  Romano M, Rosiello G, Cuocolo A
Molecular Aspects Of Medicine (ISSN: 0098-2997, 1872-9452), 1994; 15(SUPPL.1): s155-s155.
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Digital imaging in radiology: preliminary results obtained with a high spatial resolution 2D silicon detector (69 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 (56 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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Peripheral Haemodynamics In Hypertensive Patients (41 visite)
Mancini M, Iannuzzi R, Marotta T, Ferrara LA
J Hum Hypertens, 1992 May; N/D: 39A-39A.
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Thermodynamic and 1H-NMR Study of Proton Complex Formation of Histidine-Containing Cyclodipeptides in Aqueous Solution (52 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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Regional Hemodynamics During Ketanserin Treatment In Hypertensive Patients (41 visite)
Ferrara LA, Mancini M, Soricelli A, Postiglione A, Iannuzzi A, Iannuzzi R
Fifth European Meeting On Hypertension European Society Of Hypertension Milan, 1991 Oct; N/D: 209-209.
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Regional Haemodynamics During Ketanserin In Hypertensive Patients (42 visite)
Ferrara LA, Mancini Marcello, Soro S, Soricelli A, Postiglione A, Iannuzzi A, Iannuzzi R
Acta Therapeuthica, 1991; N/D: 229-238.
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Comparison of the conformations of cyclolinopeptide A in the solid state and in solution (50 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 (51 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 (52 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 (40 visite) (PDF 43 visite)
Valora G, Bonomo RP, Tabbì G
Inorganica Chimica Acta, 2016 Lug 19; 453(2016): 62-68.
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208 Records (184 escludendo Abstract e Conferenze).
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Impact factor a 5 anni totale: 755.917 (688.485 escludendo Abstract e Conferenze).

Interrogazione bibliografica effettuata: (([btitle] "Dynamics" OR [btitle] "Excited States" OR [btitle] "Quantum Mechanical Calculations" OR [btitle] "Solution" OR [btitle] "Time-Dependent Density Functional Theory") AND NOT [id] = 9303)







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