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 (757 views)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2002 Sep 25; 124(38): 11531-11540.
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Paper type: Journal Article,
Impact factor: 6.201, 5-year impact factor: 11.015
Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-0037174384&partnerID=40&md5=c7c7c83d08cd8c14aa188b4ca98f7fbe
Keywords: Electronic State, Free Radicals, Magnetic Properties, Solutions, Solvents, Spectroscopic Analysis, Organic Compounds, Dipeptide, Aqueous Solution, Article, Calculation, Conformation, Density, Energy, Model, Molecular Interaction, Protein Conformation, Thermodynamics, Tyrosine, Water,
Affiliations:
*** IBB - CNR ***
Dipartimento di Chimica, Università Federico II, via Cintia, 1-80126 Napoli, Italy
Istituto di Biostrutture e Bioimmagini-CNR, Via Mezzocannone 6, I-80134, Napoli, Italy
References:
Not available.
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2002 Sep 25; 124(38): 11531-11540.
Export to BibTeX Export to EndNote
Paper type: Journal Article,
Impact factor: 6.201, 5-year impact factor: 11.015
Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-0037174384&partnerID=40&md5=c7c7c83d08cd8c14aa188b4ca98f7fbe
Keywords: Electronic State, Free Radicals, Magnetic Properties, Solutions, Solvents, Spectroscopic Analysis, Organic Compounds, Dipeptide, Aqueous Solution, Article, Calculation, Conformation, Density, Energy, Model, Molecular Interaction, Protein Conformation, Thermodynamics, Tyrosine, Water,
Affiliations:
*** IBB - CNR ***
Dipartimento di Chimica, Università Federico II, via Cintia, 1-80126 Napoli, Italy
Istituto di Biostrutture e Bioimmagini-CNR, Via Mezzocannone 6, I-80134, Napoli, Italy
References:
Not available.
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
The conformational and spectroscopic properties of the tyrosyl radical dipeptide analogue (T(R)-DA) are investigated both in gas phase and in aqueous solution by means of density functional calculations. Electronic interactions between backbone and side chain, determining the relative stability of the different energy minimums, depend on the electronic state of the phenoxy substituent. As a consequence, (i) the conformational behavior of T(R)DA is quite different from that of the tyrosine dipeptide analogue, and (ii) the energy required for the homolytic breaking of the OH bond depends on the adopted conformation. The calculated hyperfine coupling constants are in good agreement with the available experimental results. Side-chain-backbone interactions cause an asymmetrization of the magnetic properties of the phenoxy ring and deviations from McConnell relationship. Solvent effects, taken into account by means of a combined discrete/continuum model, significantly affect both the conformational and the magnetic behavior of T(R)-DA.
The conformational and spectroscopic properties of the tyrosyl radical dipeptide analogue (T(R)-DA) are investigated both in gas phase and in aqueous solution by means of density functional calculations. Electronic interactions between backbone and side chain, determining the relative stability of the different energy minimums, depend on the electronic state of the phenoxy substituent. As a consequence, (i) the conformational behavior of T(R)DA is quite different from that of the tyrosine dipeptide analogue, and (ii) the energy required for the homolytic breaking of the OH bond depends on the adopted conformation. The calculated hyperfine coupling constants are in good agreement with the available experimental results. Side-chain-backbone interactions cause an asymmetrization of the magnetic properties of the phenoxy ring and deviations from McConnell relationship. Solvent effects, taken into account by means of a combined discrete/continuum model, significantly affect both the conformational and the magnetic behavior of T(R)-DA.
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
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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
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Impact Factor: 5.731
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Perrino C, Schiattarella GG, Sannino A, Pironti G, Petretta MP, Cannavo A, Gargiulo G, Ilardi F, Magliulo F, Franzone A, Carotenuto G, Serino F, Altobelli GG, Cimini V, Cuocolo A, Lombardi A, Goglia F, Indolfi C, Trimarco B, Esposito G
* Genetic deletion of uncoupling protein 3 exaggerates apoptotic cell death in the ischemic heart leading to heart failure (486 views)
J Am Heart Assoc Journal Of The American Heart Association (ISSN: 2047-9980), 2013 May 20; 2(3): e000086-e000086.
Impact Factor: 2.882
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Travaglia A, La Mendola D, Magrì A, Nicoletti VG, Pietropaolo A, Rizzarelli E
* Copper, BDNF and Its N-terminal domain: inorganic features and biological perspectives (528 views)
Chemistry (ISSN: 1521-3765, 0947-6539, 1521-3765electronic), 2012 Dec 3; 18(49): 15618-15631.
Impact Factor: 5.831
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Kállay C, Dávid A, Timári S, Nagy EM, Sanna D, Garribba E, Micera G, De Bona P, Pappalardo G, Rizzarelli E, Sóvágó I
* Copper(II) complexes of rat amylin fragments (377 views)
Dalton T (ISSN: 1477-9234, 1477-9226, 1477-9234electronic), 2011 Oct 14; 40(38): 9711-9721.
Impact Factor: 3.838
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La Mendola D, Magrì A, Vagliasindi LI, Hansson Ö, Bonomo RP, Rizzarelli E
* Copper(II) complex formation with a linear peptide encompassing the putative cell binding site of angiogenin (449 views)
Dalton T (ISSN: 1477-9234, 1477-9226, 1477-9234electronic), 2010 Nov 28; 39(44): 10678-10684.
Impact Factor: 3.647
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Banyasz A, Karpati S, Mercier Y, Reguero M, Gustavsson T, Markovitsi D, Improta R
* The peculiar spectral properties of amino-substituted uracils: A combined theoretical and experimental study (367 views)
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2010 Oct 7; 114(39): 12708-12719.
Impact Factor: 3.603
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La Mendola D, Magrì A, Campagna T, Campitiello MA, Raiola L, Isernia C, Hansson O, Bonomo RP, Rizzarelli E
* A doppel alpha-helix peptide fragment mimics the copper(II) interactions with the whole protein (1179 views)
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2010 Jun 1; 16(21): 6212-6223.
Impact Factor: 5.476
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D'Urso L, Grasso G, Messina E, Bongiorno C, Scuderi V, Scalese S, Puglisi O, Spoto G, Compagnini G
* The Role of Linear Carbon Chains in the Aggregation of Copper, Silver, and Gold Nanoparticles (523 views)
J Phys Chem C (ISSN: 1932-7447), 2010 Jan 21; 114(2): 907-915.
Impact Factor: 4.524
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Visco AM, Campo N, Vagliasindi LI, Tabbì G
* STUDY OF THE RADICAL SPECIES INDUCED BY ELECTRON-BEAM IRRADIATION IN VACUUM ON BIOMEDICAL UHMWPE (330 views)
International Journal Of Polymer Analysis And Characterization (ISSN: 1023-666x), 2010; 15(7): 424-437.
Impact Factor: 0.814
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Santoro F, Barone V, Lami A, Improta R
* The excited electronic states of adenine-guanine stacked dimers in aqueous solution: A PCM/TD-DFT study (455 views)
Phys Chem Chem Phys (ISSN: 1463-9076, 1463-3907, 1463-9084electronic), 2010; 12(19): 4934-4948.
Impact Factor: 3.454
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Merlino A, Vitagliano L, Howes BD, Verde C, Di Prisco G, Smulevich G, Sica F, Vergara A
* Combined Crystallographic and Spectroscopic Analysis of Trematomus bernacchii Hemoglobin Highlights Analogies and Differences in the Peculiar Oxidation Pathway of Antarctic Fish Hemoglobins (421 views)
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 2009 Dec; 91(12): 1117-1125.
Impact Factor: 2.605
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Improta R, Ferrante C, Bozio R, Barone V
* The polarizability in solution of tetra-phenyl-porphyrin derivatives in their excited electronic states: A PCM/TD-DFT study (401 views)
Phys Chem Chem Phys (ISSN: 1463-9076, 1463-3907, 1463-9084electronic), 2009; 11(22): 4664-4673.
Impact Factor: 4.116
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Vaccaro M, Mangiapia G, Paduano L, Gianolio E, Accardo A, Tesauro D, Morelli G
* Structural and relaxometric characterization of peptide aggregates containing gadolinium complexes as potential selective contrast agents in MRI (667 views)
Chemphyschem (ISSN: 1439-4235, 1439-7641, 1439-7641electronic), 2007 Dec 3; 8(17): 2526-2538.
Impact Factor: 3.502
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Santoro F, Lami A, Improta R, Barone V
* Effective method to compute vibrationally resolved optical spectra of large molecules at finite temperature in the gas phase and in solution (509 views)
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2007 May 14; 126(18): 184102-184102.
Impact Factor: 3.044
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D'Agata R, Grasso G, Parlato S, Simone S, Spoto G
* The use of atmospheric pressure laser desorption mass spectrometry for the study of iron-gall ink (276 views)
Appl Phys A (ISSN: 0947-8396), 2007; 89(1): 91-95.
Impact Factor: 1.857
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Gustavsson T, Sarkar N, Lazzarotto E, Markovitsi D, Improta R
* Singlet excited state dynamics of uracil and thymine derivatives: A femtosecond fluorescence upconversion study in acetonitrile (276 views)
Chem Phys Lett (ISSN: 0009-2614), 2006 Oct 5; 429(4-6): 551-557.
Impact Factor: 2.462
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Improta R, Barone V, Scalmani G, Frisch MJ
* A state-specific polarizable continuum model time dependent density functional theory method for excited state calculations in solution (345 views)
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2006 Sep 7; 125(5): N/D-N/D.
Impact Factor: 3.166
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Gustavsson T, Sarkar N, Lazzarotto E, Markovitsi D, Barone V, Improta R
* Solvent effect on the singlet excited-state dynamics of 5-fluorouracil in acetonitrile as compared with water (318 views)
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2006 Jul 6; 110(26): 12843-12847.
Impact Factor: 4.115
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Barone V, Newton MD, Improta R
* Dissociative electron transfer in donor - Peptide - Acceptor systems: Results for kinetic parameters from a density functional/polarizable continuum model (263 views)
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2006 Jun 29; 110(25): 12632-12639.
Impact Factor: 4.115
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Gustavsson T, Banyasz A, Lazzarotto E, Markovitsi D, Scalmani G, Frisch MJ, Barone V, Improta R
* Singlet excited-state behavior of uracil and thymine in aqueous solution: A combined experimental and computational study of 11 uracil derivatives (562 views)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2006 Jan 18; 128(2): 607-619.
Impact Factor: 7.696
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Cucinotta V, Giuffrida A, Maccarrone G, Messina M, Puglisi A, Rizzarelli E, Vecchio G
* Coordination properties of 3-functionalized β-cyclodextrins. Thermodynamic stereoselectivity of copper(II) complexes of the A, B-diamino derivative and its exploitation in LECE (357 views)
Dalton T (ISSN: 1477-9226, 1477-9234, 1477-9234electronic), 2005 Sep 21; (16): 2731-2736.
Impact Factor: 3.003
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Pappalardo M, Milardi D, Grasso D, La Rosa C
* Phase behaviour of polymer-grafted DPPC membranes for drug delivery systems design (303 views)
Journal Of Thermal Analysis And Calorimetry (ISSN: 1388-6150), 2005 May; 80(2): 413-418.
Impact Factor: 1.425
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De Luca S, Sanseverino M, Zocchi I, Pedone C, Morelli G, Ragone R
* Receptor fragment approach to the binding between CCK8 peptide and cholecystokinin receptors: A fluorescence study on type B receptor fragment CCKB-R (352-379) (371 views)
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 2005 Mar; 77(4): 205-211.
Impact Factor: 2.545
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Improta R, Antonello S, Formaggio F, Maran F, Rega N, Barone V
* Understanding Electron Transfer across Negatively-Charged Aib Oligopeptides (652 views)
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2005 Jan 20; 109(2): 1023-1033.
Impact Factor: 4.033
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Berisio R, Granata V, Vitagliano L, Zagari A
* Characterization of Collagen-Like Heterotrimers: Implications for Triple-Helix Stability (683 views)
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 2004 Apr 15; 73(6): 682-688.
Impact Factor: 2.863
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Improta R, Barone V
* Interplay of electronic, environmental, and vibrational effects in determining the hyperfine coupling constants of organic free radicals (299 views)
Chem Rev (ISSN: 0009-2665), 2004 Mar; 104(3): 1231-1253.
Impact Factor: 20.233
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Lombardi A, Nastri F, Marasco D, Maglio O, De Sanctis G, Sinibaldi F, Santucci R, Coletta M, Pavone V
* Design of a new mimochrome with unique topology (538 views)
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2003 Nov 21; 9(22): 5643-5654.
Impact Factor: 4.353
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Celentano L, Laccetti P, Liuzzi R, Mettivier G, Montesi MC, Autiero M, Riccio P, Roberti G, Russo P, Salvatore M
* Preliminary Tests of a Prototype System for Optical and Radionuclide Imaging in Small Animals (435 views)
Ieee Transactions On Nuclear Science (ISSN: 0018-9499), 2003 Oct; 50(5II): 1693-1701.
Impact Factor: 1.119
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Pappalardo M, Milardi D, Grasso DM, La Rosa C
* Free energy perturbation and molecular dynamics calculations of copper binding to azurin (384 views)
J Comput Chem (ISSN: 0192-8651, 1096-987xelectronic), 2003 Apr 30; 24(6): 779-785.
Impact Factor: 3.186
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D'Amore M, Improta R, Barone V
* Conformational behavior and magnetic properties of a nitroxide amino acid derivative in vacuo and in aqueous solution (240 views)
J Phys Chem A (ISSN: 1089-5639, 1520-5215electronic, 1089-5639linking), 2003; 107(32): 6264-6269.
Impact Factor: 2.792
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Tabbì G, Cassino C, Cavigiolio G, Colangelo D, Ghiglia A, Viano I, Osella D
* Water stability and cytotoxic activity relationship of a series of ferrocenium derivatives. ESR insights on the radical production during the degradation process (795 views)
J Med Chem (ISSN: 0022-2623, 1520-4804, 0022-2623print), 2002 Dec 19; 45(26): 5786-5796.
Impact Factor: 4.566
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Cucinotta V, Giuffrida A, Grasso G, Maccarrone G, Messina M
* The Simultaneous Separation Of Different Enantiomeric Pairs In Capillary Electrophoresis By Mixing Different Hemispherodextrins, A Very Versatile Class Of Receptors (313 views)
J Chromatogr A (ISSN: 0021-9673, 0021-9673linking), 2002 Dec 6; 979(1-2): 137-145.
Impact Factor: 3.098
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Improta R, Kudin KN, Scuseria GE, Barone V
* Structure and magnetic properties of nitroxide molecular crystals by density functional calculations employing periodic boundary conditions (243 views)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2002 Jan 9; 124(1): 113-120.
Impact Factor: 6.201
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Celentano L, Laccetti P, Liuzzi R, Mettivier G, Montesi MC, Autiero M, Riccio P, Roberti G, Russo P, Salvatore M
* Preliminary tests of a prototype system for optical and radionuclide imaging in small animals (385 views)
Ieee Nuclear Science Symposium And Medical Imaging Conference, 2002; 3: 1746-1750.
Impact Factor: 0
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Saracino GAA, Tedeschi A, D'Errico G, Improta R, Franco L, Ruzzi M, Corvaia C, Barone V
* Solvent polarity and pH effects on the magnetic properties of ionizable nitroxide radicals: A combined computational and experimental study of 2, 2, 5, 5-tetramethyl-3-carboxypyrrolidine and 2, 2, 6, 6-tetramethyl-4-carboxypiperidine nitroxides (312 views)
J Phys Chem A (ISSN: 1089-5639, 1520-5215electronic, 1089-5639linking), 2002; 106(44): 10700-10706.
Impact Factor: 2.765
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Ogawa R, Pacelli R, Espey MG, Miranda KM, Friedman N, Kim SM, Cox G, Mitchell JB, Wink DA, Russo A
* 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 (784 views)
Free Radic Biol Med (ISSN: 0891-5849, 0891-5849linking, 1873-4596electronic), 2001 Feb 1; 30(3): 268-276.
Impact Factor: 5.082
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Zanotti G, Falcigno L, Saviano M, D'Auria G, Bruno BM, Campanile T, Paolillo L
* Solid state and solution conformation of [Ala7]-phalloidin: A synthetic phallotoxin analogue (511 views)
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2001; 7(7): 1479-1485.
Impact Factor: 4.614
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Wink DA, Vodovotz Y, Grisham MB, DeGraff W, Cook JC, Pacelli R, Krishna M, Mitchell JB
Antioxidant effects of nitric oxide (356 views)
Method Enzymol (ISSN: 0076-6879, 1557-7988electronic), 1998; 301: 413-424.
Impact Factor: 2.823
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Bustamante C, Gurrieri S, Pasternack RF, Purrello R, Rizzarelli E
Interaction of water-soluble porphyrins with single- and double-stranded polyribonucleotides (396 views)
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 1994 Sep; 34(8): 1099-1104.
Impact Factor: 2.425
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49 Records (45 excluding Abstracts).
Total impact factor: 212.041 (202.949 excluding Abstracts).
Total 5 year impact factor: 251.813 (242.746 excluding Abstracts).
Total impact factor: 212.041 (202.949 excluding Abstracts).
Total 5 year impact factor: 251.813 (242.746 excluding Abstracts).
757 views. Last view on Thursday 31 August 2023, 12:57:52
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