Quantum dynamics of the ultrafast ππ*/nπ* population transfer in uracil and 5-fluoro-uracil in water and acetonitrile (289 views)
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2009 Oct 29; 113(43): 14491-14503.
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Paper type: Journal Article,
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Keywords: Acetonitrile, Density Functional Theory, Experiments, Laser Excitation, Potential Energy, Potential Energy Surfaces, Quantum Chemistry, Quantum Theory, Solvents, Vibrations (mechanical), Aqueous Solutions, Decay Channels, Decay Dynamics, Degrees Of Freedom, Dinger Equation, Dynamical Calculations, Experimental Evidence, Photoexcited Uracil, Picoseconds, Polar Solvents, Population Transfer, Quantum Dynamics, Quantum Mechanical, Solvent Effects, Theoretical Simulation, Time Dependent Density Functional Theory, Time-Dependent, Ultra-Fast, Decay (organic),
Affiliations:
*** IBB - CNR ***
Dipartimento di Chimica and INSTM-Village, Universita Federico II, Complesso Monte S. Angelo, Via Cintia, I-80126 Napoli, Italy
Scuola Normale Superiore di Pisa, P.zza dei Cavalieri 7, I-56126 Pisa, Italy
Istituto per i Processi Chimico-Fisici, CNR, Area della Ricerca del CNR, Via Moruzzi, 11-56124 Pisa, Italy
References:
Not available.
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2009 Oct 29; 113(43): 14491-14503.
Export to BibTeX Export to EndNote
Paper type: Journal Article,
Impact factor: 3.471, 5-year impact factor: 4.581
Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-70350412453&partnerID=40&md5=7df2c83eab6c0d14143b826e2befed58
Keywords: Acetonitrile, Density Functional Theory, Experiments, Laser Excitation, Potential Energy, Potential Energy Surfaces, Quantum Chemistry, Quantum Theory, Solvents, Vibrations (mechanical), Aqueous Solutions, Decay Channels, Decay Dynamics, Degrees Of Freedom, Dinger Equation, Dynamical Calculations, Experimental Evidence, Photoexcited Uracil, Picoseconds, Polar Solvents, Population Transfer, Quantum Dynamics, Quantum Mechanical, Solvent Effects, Theoretical Simulation, Time Dependent Density Functional Theory, Time-Dependent, Ultra-Fast, Decay (organic),
Affiliations:
*** IBB - CNR ***
Dipartimento di Chimica and INSTM-Village, Universita Federico II, Complesso Monte S. Angelo, Via Cintia, I-80126 Napoli, Italy
Scuola Normale Superiore di Pisa, P.zza dei Cavalieri 7, I-56126 Pisa, Italy
Istituto per i Processi Chimico-Fisici, CNR, Area della Ricerca del CNR, Via Moruzzi, 11-56124 Pisa, Italy
References:
Not available.
Quantum dynamics of the ultrafast ππ*/nπ* population transfer in uracil and 5-fluoro-uracil in water and acetonitrile
We present the first fully quantum-mechanical dynamical study of the ππ* → nπ* decay in photoexcited uracil derivatives in solution. The dynamics of this process for uracil (U) and 5-fluoro-uracil (5FU) in acetonitrile and aqueous solution is investigated, by treating both electrons and nuclei at the quantum-mechanical level, and solving the time-dependent Schrödinger equation for the evolution of the photoexcited system. The potential energy surfaces along the most relevant nuclear degrees of freedom have been obtained at the time-dependent density functional theory level, accounting for the solvent effect by mixed atomistic/continuum models. The obtained results nicely agree with experimental evidence. For U, we predict an ultrafast (
We present the first fully quantum-mechanical dynamical study of the ππ* → nπ* decay in photoexcited uracil derivatives in solution. The dynamics of this process for uracil (U) and 5-fluoro-uracil (5FU) in acetonitrile and aqueous solution is investigated, by treating both electrons and nuclei at the quantum-mechanical level, and solving the time-dependent Schrödinger equation for the evolution of the photoexcited system. The potential energy surfaces along the most relevant nuclear degrees of freedom have been obtained at the time-dependent density functional theory level, accounting for the solvent effect by mixed atomistic/continuum models. The obtained results nicely agree with experimental evidence. For U, we predict an ultrafast (
Quantum dynamics of the ultrafast ππ*/nπ* population transfer in uracil and 5-fluoro-uracil in water and acetonitrile
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Quantum dynamics of the ultrafast ππ*/nπ* population transfer in uracil and 5-fluoro-uracil in water and acetonitrile
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Dalton T (ISSN: 1477-9226, 1477-9234, 1477-9226linking), 2017 Jul 04; 46(26): 8524-8538.
Impact Factor: 4.099
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Martinez-fernandez L, Pepino AJ, Segarra-marti J, Jovaisaite J, Vaya I, Nenov A, Markovitsi D, Gustavsson T, Banyasz A, Garavelli M, Improta R
* Photophysics of Deoxycytidine and 5-Methyldeoxycytidine in Solution: A Comprehensive Picture by Quantum Mechanical Calculations and Femtosecond Fluorescence Spectroscopy (242 views)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 0002-7863print), 2017 Jun 14; 139(23): 7780-7791.
Impact Factor: 14.357
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Pepino AJ, Segarra-marti J, Nenov A, Improta R, Garavelli M
* Resolving Ultrafast Photoinduced Deactivations in Water-Solvated Pyrimidine Nucleosides (325 views)
J Phys Chem Lett (ISSN: 1948-7185, 1948-7185electronic, 1948-7185linking), 2017 Apr 20; 8(8): 1777-1783.
Impact Factor: 8.709
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Granata D, Amato U, Alfano B
* MRI denoising by nonlocal means on multi-GPU (316 views)
J Real-Time Image Pr (ISSN: 1861-8200), 2016; N/D: 1-11.
Impact Factor: 2.01
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Petrone A, Cerezo J, Ferrer FJA, Donati G, Improta R, Rega N, Santoro F
* Absorption and emission spectral shapes of a prototype dye in water by combining classical/dynamical and quantum/static approaches (490 views)
J Phys Chem A (ISSN: 1089-5639, 1520-5215electronic, 1089-5639linking), 2015; 119(21): 5426-5438.
Impact Factor: 2.883
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Marasco D, Messori L, Marzo T, Merlino A
* Oxaliplatin vs. cisplatin: Competition experiments on their binding to lysozyme (725 views)
Dalton T (ISSN: 1477-9226, 1477-9234, 1477-9226linking), 2015; 44(22): 10392-10398.
Impact Factor: 4.177
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Zhang Y, Dood J, Beckstead AA, Li X-B, Nguyen KV, Burrows CJ, Improta R, Kohler B
* Efficient UV-induced charge separation and recombination in an 8-oxoguanine-containing dinucleotide (419 views)
P Natl Acad Sci Usa (ISSN: 0027-8424, 1091-6490, 0027-8424print), 2014 Sep 12; 111(32): 11612-11617.
Impact Factor: 9.674
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Improta R
* Quantum mechanical calculations unveil the structure and properties of the absorbing and emitting excited electronic states of guanine quadruplex (583 views)
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2014 Jun 23; 20(26): 8106-8115.
Impact Factor: 5.731
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Santoro F, Improta R, Fahleson T, Kauczor J, Norman P, Coriani S
* Relative stability of the La and Lb excited states in adenine and guanine: Direct evidence from TD-DFT calculations of MCD spectra (297 views)
J Phys Chem Lett (ISSN: 1948-7185, 1948-7185electronic, 1948-7185linking), 2014 Jun 5; 5(11): 1806-1811.
Impact Factor: 7.458
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GrassoG, Magrì A, Bellia F, Pietropaolo A, La Mendola D, Rizzarelli E
* The Copper (ii) And Zinc (ii) Coordination Mode Of Hexxh And Hxxeh Motif In Small Peptides: The Role Of Carboxylate Location And Hydrogen Bonding Network (541 views)
J Chem Res (ISSN: 0162-0134, 1873-3344, 0162-0134print), 2014 Jan; 130(1): 92-102.
Impact Factor: 3.444
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Alcides Petruk A, Vergara A, Estrin D, Merlino A
* Molecular basis of the NO trans influence in quaternary T-state human hemoglobin: A computational study (488 views)
Febs Lett (ISSN: 0014-5793, 0014-5793print, 1873-3468electronic), 2013 Sep 2; 587(15): 2393-2398.
Impact Factor: 3.341
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Galdiero S, Falanga A, Cantisani M, Vitiello M, Morelli G, Galdiero M
* Peptide-Lipid Interactions: Experiments and Applications (1232 views)
Int J Mol Sc (ISSN: 1422-0067, 1661-6596, 1422-0067electronic), 2013 Sep; 14(9): 18758-18789.
Impact Factor: 2.339
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Banyasz A, Gustavsson T, Onidas D, Changenet-Barret P, Markovitsi D, Improta R
* Multi-pathway excited state relaxation of adenine oligomers in aqueous solution: A joint theoretical and experimental study (315 views)
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2013 Mar; 19(11): 3762-3774.
Impact Factor: 5.696
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Gustavsson T, Sarkar S, Vaya I, Jimenez MC, Markovitsi D, Improta R
* A joint experimental/theoretical study of the ultrafast excited state deactivation of deoxyadenosine and 9-methyladenine in water and acetonitrile (342 views)
Photochem Photobiol Sci (ISSN: 1474-905x), 2013; 12(8): 1375-1386.
Impact Factor: 2.939
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Improta R
* Photophysics and photochemistry of thymine deoxy-dinucleotide in water: A PCM/TD-DFT quantum mechanical study (306 views)
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2012 Dec 13; 116(49): 14261-14274.
Impact Factor: 3.607
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Faiella M, Maglio O, Nastri F, Lombardi A, Lista L, Hagen WR, Pavone V
* De Novo Design, Synthesis and Characterisation of MP3, A New Catalytic Four-Helix Bundle Hemeprotein (485 views)
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2012 Dec 7; 18(50): 15960-15971.
Impact Factor: 5.831
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Biemann L, Kovalenko SA, Kleinermanns K, Mahrwald R, Markert M, Improta R
* Excited state proton transfer is not involved in the ultrafast deactivation of Guanine-cytosine pair in solution (375 views)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2011 Dec 14; 133(49): 19664-19667.
Impact Factor: 9.907
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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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Improta R, Vitagliano L, Esposito L
* Peptide bond distortions from planarity: New insights from quantum mechanical calculations and peptide/protein crystal structures (911 views)
Plosone (ISSN: 1932-6203, 1932-6203electronic, 1932-6203linking), 2011 Sep 16; 6(9): e24533-e24533.
Impact Factor: 4.092
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BETOCCHI S, PACE L, VILLARI B, ALFANO B, CIARMIELLO A, SALVATORE M, CHIARIELLO M
* The T2K experiment (835 views)
Nucl Instrum Meth A (ISSN: 0168-9002), 2011; 659(1): 106-135.
Impact Factor: 1.207
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Grasso G, D'Agata R, Zanoli L, Spoto G
* Microfluidic networks for surface plasmon resonance imaging real-time kinetics experiments (273 views)
Microchemical Journal (ISSN: 0026-265x), 2009 Sep; 93(1): 82-86.
Impact Factor: 2.579
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Santoro F, Improta R, Barone V
* Three-dimensional diabatic models for the ππ* → nπ*excited-state decay of uracil derivatives in solution (254 views)
Theor Chem Acc (ISSN: 1432-881x), 2009 Jun; 123(3-4): 273-286.
Impact Factor: 2.584
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Hilvo M, Baranauskiene L, Salzano AM, Scaloni A, Matulis D, Innocenti A, Scozzafava A, Monti SM, Di Fiore A, De Simone G, Lindfors M, Janis J, Valjakka J, Pastorekova S, Pastorek J, Kulomaa MS, Nordlund HR, Supuran CT, Parkkila S
* Biochemical characterization of CA IX, one of the most active carbonic anhydrase isozymes (564 views)
Jbc Papers (ISSN: 0021-9258, 1083-351x, 0021-9258linking), 2008 Oct 10; 283(41): 27799-27809.
Impact Factor: 5.52
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Dalla Serra M, Cirioni O, Vitale RM, Renzone G, Coraiola M, Giacometti A, Potrich C, Baroni E, Guella G, Sanseverino M, De Luca S, Scalise G, Amodeo P, Scaloni A
* Structural features of distinctin affecting peptide biological and biochemical properties (696 views)
Biochemistry (ISSN: 0006-2960, 1520-4995, 1520-4995electronic), 2008 Jul 29; 47(30): 7888-7899.
Impact Factor: 3.379
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Improta R, Barone V
The excited states of adenine and thymine nucleoside and nucleotide in aqueous solution: A comparative study by time-dependent DFT calculations (216 views)
Theor Chem Acc (ISSN: 1432-881x), 2008 Jul; 120(4-6): 491-497.
Impact Factor: 2.37
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Santoro F, Barone V, Improta R
* Can TD-DFT calculations accurately describe the excited states behavior of stacked nucleobases? The cytosine dimer as a test case (296 views)
J Comput Chem (ISSN: 0192-8651, 1096-987xelectronic, 0192-8651linking), 2008 Apr 30; 29(6): 957-964.
Impact Factor: 3.39
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Improta R, Scalmani G, Frisch MJ, Barone V
* Toward effective and reliable fluorescence energies in solution by a new state specific polarizable continuum model time dependent density functional theory approach (511 views)
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2007 Sep 21; 127(7): N/D-N/D.
Impact Factor: 3.044
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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 (511 views)
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2007 May 14; 126(18): 184102-184102.
Impact Factor: 3.044
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Santoro F, Barone V, Benzi C, Improta R
* Excited state properties of sizable molecules in solution: From structure to reactivity (271 views)
Theor Chem Acc (ISSN: 1432-881x), 2007 May; 117(5-6): 1073-1084.
Impact Factor: 2.537
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Santoro F, Barone V, Improta R
* Influence of base stacking on excited-state behavior of polyadenine in water, based on time-dependent density functional calculations (618 views)
P Natl Acad Sci Usa (ISSN: 0027-8424, 1091-6490, 0027-8424print), 2007; 104(24): 9931-9936.
Impact Factor: 9.598
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Santoro F, Gustavsson T, Lami S, Barone V, Improta R
* Towards the understanding of the excited state dynamics of nucleic acids: Solvent and stacking effect on the photophysical behavior of nucleobases (229 views)
Aip Conf Proc (ISSN: 0094-243x), 2007; 963(2): 631-634.
Impact Factor: 0
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Santoro F, Barone V, Gustavsson T, Improta R
* Solvent effect on the singlet excited-state lifetimes of nucleic acid bases: A computational study of 5-fluorouracil and uracil in acetonitrile and water (866 views)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2006 Dec 20; 128(50): 16312-16322.
Impact Factor: 7.696
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Gustavsson T, Sarkar N, Lazzarotto E, Markovitsi D, Improta R
* Singlet excited state dynamics of uracil and thymine derivatives: A femtosecond fluorescence upconversion study in acetonitrile (279 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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Vogt G, Nuernberger P, Gerber G, Improta R, Santoro F, Nuernberger P, Vogt G, Gerber G, Improta R, Santoro F
* Femtosecond study on the isomerization dynamics of NK88. II. Excited-state dynamics (340 views)
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2006 Jul 28; 125(4): 44512-44512.
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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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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Improta R, Barone V
* Absorption and fluorescence spectra of uracil in the gas phase and in aqueous solution: A TD-DFT quantum mechanical study (381 views)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2004 Nov 10; 126(44): 14320-14321.
Impact Factor: 6.903
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Arena G, Bonomo RP, Contino A, Sgarlata C, Spoto G, Tabbì G
* Influence of the coordination geometry on the physicochemical properties of a copper(II) complex with a tailor-made calixarene-based ligand bearing dipyridyl pendants. An ESR, UV-Vis and CV study (330 views)
Dalton T (ISSN: 1477-9226, 1477-9234, 1477-9234electronic), 2004 Oct 21; (20): 3205-3211.
Impact Factor: 2.926
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Barone V, Improta R, Rega N
* Computation of protein pK's values by an integrated density functional theory/Polarizable Continuum Model approach (288 views)
Theor Chem Acc (ISSN: 1432-881x), 2004; 111(2-6): 237-245.
Impact Factor: 2.209
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Cimino P, Improta R, Bifulco G, Riccio R, Gomez-paloma L, Barone V
* Nucleophilic Cyclopropane Ring Opening in Duocarmycin SA Derivatives by Methanol under Acid Conditions: A Quantum Mechanical Study in the Gas-Phase and in Solution (529 views)
J Org Chem (ISSN: 0022-3263, 0022-3263linking), 2004; 69(8): 2816-2824.
Impact Factor: 3.462
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Improta R, Santoro F, Dietl C, Papastathopoulos E, Gerber G
* Time dependent DFT investigation on the two lowest 1B u states of the trans isomer of stilbene and stiff-stilbenes (365 views)
Chem Phys Lett (ISSN: 0009-2614), 2004; 387(4-6): 509-516.
Impact Factor: 2.438
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Saracino GA, Improta R, Scalmani G, Barone V
* Absolute pKa determination for carboxylic acids using density functional theory and the polarizable continuum model (275 views)
Chem Phys Lett (ISSN: 0009-2614), 2003; 373(3-4): 411-415.
Impact Factor: 2.438
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Saviano M, Rossi F, Filizola M, Di Blasio B, Pedone C
[Aib5, 6-D-Ala8]-cyclolinopeptide A, grown from a benzene/acetonitrile mixture (325 views)
Acta Crystallogr Sect C Cryst Struct Commun (ISSN: 0108-2701), 1995 Apr 15; 51: Pt-Pt.
Impact Factor: 0.459
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Zanotti G, Maione A, Rossi F, Saviano M, Pedone C, Tancredi T
BIOACTIVE PEPTIDES - CONFORMATIONAL STUDY OF A CYSTINYL CYCLOHEPTAPEPTIDE IN ITS FREE AND CALCIUM COMPLEXED FORMS (581 views)
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 1993 Jul; 33(7): 1083-1091.
Impact Factor: 2.425
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Di Blasio B, Lombardi A, D'Auria G, Saviano M, Isernia C, Maglio O, Paolillo L, Pedone C, Pavone V
Beta-Alanine Containing Peptides: Gamma-Turns In Cyclotetrapeptides (561 views)
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 1993 Apr; 31(10): 621-631.
Impact Factor: 2.425
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Tancredi T, Benedetti E, Grimaldi M, Pedone C, Rossi F, Saviano M, Temussi PA, Zanotti G
Ion binding of cyclolinopeptide A: An NMR and CD conformational study (635 views)
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 1991 May; 31(6): 761-767.
Impact Factor: 2.425
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52 Records (46 excluding Abstracts).
Total impact factor: 220.449 (203.478 excluding Abstracts).
Total 5 year impact factor: 236.565 (219.006 excluding Abstracts).
Total impact factor: 220.449 (203.478 excluding Abstracts).
Total 5 year impact factor: 236.565 (219.006 excluding Abstracts).
289 views. Last view on Saturday 14 January 2023, 19:09:56
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