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Effective method to compute Franck-Condon integrals for optical spectra of large molecules in solution (94 visite)

Santoro F, Improta R, Lami A, Bloino J, Barone V

J Chem Phys (ISSN: 0021-9606, 0897-690online), 2007 Feb 28; 126(8): 084509-084509.



Tipo di articolo: Abstract, Conference,

Impact factor: 3.044, Impact factor a 5 anni: 3.043

Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-33847615576&partnerID=40&md5=eafa5fffb33f4decd53aa715482275e5

Parole chiave: Absorption Spectra, Condensation Reactions, Continuum Mechanics, Cyclohexane, Ethanol, Mathematical Models, Phosphorescence, Vibrational Spectra, Coumarin, Gas Phase, Optical Spectra, Polarizable Continuum Model, Integral Equations,

Affiliazioni:

*** IBB - CNR ***
Istituto per i Processi Chimico-Fisici, CNR, Area della Ricerca Del CNR, Via Moruzzi 1, I-56124 Pisa, Italy
Dipartimento di Chimica, Universit̀ Federico II, Complesso Monte Sant Angelo, via Cintia, I-80126 Napoli, Italy
Istituto di Biostrutture e Bioimmaginix, CNR, via Mezzocannone 16, I-80134 Napoli, Italy



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http://village.unina.itPeluso, A., Santoro, F., Del Re, G., (1997) Int. J. Quantum Chem., 63, p. 233



The authors present a new method for the computation of vibrationally resolved optical spectra of large molecules, including the Duschinsky [Acta Physicochim. URSS 7, 551 (1937)] rotation of the normal modes. The method automatically selects the relevant vibronic contributions to the spectrum, independent of their frequency, and it is able to provide fully converged spectra with a quite modest computational time, both in vacuo and in condensed phase. Starting from the rigorous time-dependent expression they discuss indeed in which limits the spectrum of a molecule embedded in a solvent, described as a polarizable continuum, can be computed in a time-independent formalism, defining both nonequilibrium and equilibrium limits. In these cases the polarizable continuum model provides a suitable description of the solvent field. By computing the absorption spectra of anthracene in gas phase and of coumarin C153 in gas phase and cyclohexane, and the phosphorescence spectrum of the unsubstituted coumarin in ethanol they show that the method is fast and efficient.
    Metals and small molecules in the regulation of the Ubiquitin Proteasome Pathway
    Synthesis of small molecules, modified peptides and nucleobase-decorated peptides. Nucleic acid and protein binding studies
Nessun risultato.

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De Simone G, Alterio V, Supuran CT
* Exploiting the hydrophobic and hydrophilic binding sites for designing carbonic anhydrase inhibitors (159 visite)
Expert Opin Drug Discov (ISSN: 1746-0441), 2013 Jul; 8(7): 793-810.
Impact Factor: 3.467
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Monti SM, Supuran CT, De Simone G
* Anticancer carbonic anhydrase inhibitors: A patent review (2008-2013) (146 visite)
Expert Opinion On Therapeutic Patents (ISSN: 1354-3776, 1744-7674electronic), 2013 Jun; 23(6): 737-749.
Impact Factor: 3.441
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Doti N, Raimondo D, Sabatella M, Ruvo M
* Identification of Protease Inhibitors by a Fast Fluorimetric Assay (100 visite)
Mol Biotechnol (ISSN: 1073-6085, 1559-0305electronic, 1073-6085linking), 2013 Jun; 54(2): 283-291.
Impact Factor: 2.275
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Lanzillo R, Bonavita S, Quarantelli M, Vacca G, Lus G, Amato L, Carotenuto A, Tedeschi G, Orefice G, Brescia Morra V
* Natalizumab is effective in multiple sclerosis patients switching from other disease modifying therapies in clinical practice (77 visite)
Neurol Sci (ISSN: 1590-1874, 1590-0187, 1590-3478), 2013 Apr; 34(4): 521-528.
Impact Factor: 0.38
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Petretta M, Cuocolo A
Prognosis in the era of comparative effectiveness research (125 visite)
J Nucl Cardiol (ISSN: 1532-6551, 1071-3581, 1532-6551electronic), 2013 Apr; 20(2): 313-313.
Impact Factor: 2.645
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Hunger K, Buschhaus L, Biemann L, Braun M, Kovalenko S, Improta R, Kleinermanns K
* UV-light-induced hydrogen transfer in guanosine-guanosine aggregates (126 visite)
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2013 Apr; 19(17): 5425-5431.
Impact Factor: 5.696
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Grasso G, Spoto G
* Plasmonics for the study of metal ion-protein interactions (122 visite)
Analytical And Bioanalytical Chemistry (ISSN: 1618-2642), 2013 Feb; 405(6): 1833-1843.
Impact Factor: 3.578
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Causa F, Della Moglie R, Iaccino E, Mimmi S, Marasco D, Scognamiglio PL, Battista E, Palmieri C, Cosenza C, Sanguigno L, Quinto I, Scala G, Netti PA
* Evolutionary screening and adsorption behavior of engineered M13 bacteriophage and derived dodecapeptide for selective decoration of gold interfaces (127 visite)
J Colloid Interface Sci (ISSN: 0021-9797, 1095-7103electronic, 0021-9797linking), 2013 Jan 1; 389(1): 220-229.
Impact Factor: 1.646
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Zanoli LM, Licciardello M, D'Agata R, Lantano C, Calabretta A, Corradini R, Marchelli R, Spoto G
* Peptide nucleic acid molecular beacons for the detection of PCR amplicons in droplet-based microfluidic devices (92 visite)
Analytical And Bioanalytical Chemistry (ISSN: 1618-2642), 2013 Jan; 405(2-3): 615-624.
Impact Factor: 3.578
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Smaldone G, Falanga A, Capasso D, Guarnieri D, Correale S, Galdiero M, Netti PA, Zollo M, Galdiero S, Di Gaetano S, Pedone E
* gH625 is a viral derived peptide for effective delivery of intrinsically disordered proteins (148 visite)
Int J Nanomed (ISSN: 1178-2013, 1176-9114, 1178-2013electronic), 2013; 8: 2555-2565.
Impact Factor: 4.195
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Picconi D, Avila Ferrer FJ, Improta R, Lami A, Santoro F
* Quantum-classical effective-modes dynamics of the ππ * → nπ* decay in 9H-adenine. A quadratic vibronic coupling model (121 visite)
Faraday Discuss (ISSN: 1359-6640, 1359-6640print, 1359-6640linking), 2013; 163: 223-242.
Impact Factor: 4.194
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Improta R
* Photophysics and photochemistry of thymine deoxy-dinucleotide in water: A PCM/TD-DFT quantum mechanical study (116 visite)
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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Petretta M, Cuocolo A
Prediction models for risk classification in cardiovascular disease (127 visite)
Eur J Nucl Med (ISSN: 1619-7089, 1619-7070, 0340-6997), 2012 Dec; 39(12): 1959-1969.
Impact Factor: 5.114
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Banyasz A, Douki T, Improta R, Gustavsson T, Onidas D, Vaya I, Perron M, Markovitsi D
* Electronic excited states responsible for dimer formation upon UV absorption directly by thymine strands: Joint experimental and theoretical study (128 visite)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2012 Sep 12; 134(36): 14834-14845.
Impact Factor: 10.677
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Bellia F, Vecchio G, Rizzarelli E
* Carnosine derivatives: new multifunctional drug-like molecules (154 visite)
Amino Acids (ISSN: 1438-2199, 0939-4451, 1438-2199electronic), 2012 Jul; 43(1): 153-163.
Impact Factor: 3.914
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Perrone-Filardi P, Musella F, Savarese G, Cecere M, Marciano C, Scala O, Rengo G, Dellegrottaglie S, Cuocolo A, Leosco D
* Coronary computed tomography: current role and future perspectives for cardiovascular risk stratification (176 visite)
Eur Heart J Cardiovasc Imaging (ISSN: 2047-2412, 2047-2404, 2047-2412electronic), 2012 Jun; 13(6): 453-458.
Impact Factor: 3.669
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Caruso P, Causà M, Cimino P, Crescenzi O, D'Amore M, Improta R, Pavone M, Rega N
* Effects of molecular dynamics and solvation on the electronic structure of molecular probes (140 visite)
Theor Chem Acc (ISSN: 1432-881x), 2012 Apr; 131(4): 1211-1212.
Impact Factor: 2.233
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Acampa W, Petretta M, Evangelista L, Daniele S, Xhoxhi E, De Rimini ML, Cittanti C, Marranzano F, Spadafora M, Baldari S, Mansi L, Cuocolo A
* Myocardial perfusion imaging and risk classification for coronary heart disease in diabetic patients. The IDIS study: A prospective, multicentre trial (120 visite)
Eur J Nucl Med (ISSN: 1619-7070, 1619-7089, 0340-6997), 2012 Mar; 39(3): 387-395.
Impact Factor: 5.114
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Monti SM, Supuran CT, De Simone G
* Carbonic anhydrase IX as a target for designing novel anticancer drugs (185 visite)
Curr Med Chem (ISSN: 0929-8673, 1875-533x, 1875-533xelectronic), 2012 Feb; 19(6): 821-830.
Impact Factor: 4.07
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Orditura M, Galizia G, Morgillo F, Martinelli E, Lieto E, Vitiello F, Di Martino N, Pacelli R, Renda A, Ciardiello F, De Vita F
* Complete Response To Preoperative Chemoradiation And Survival In Esophageal Cancer: A Pooled Analysis Of Three Single-Institution Phase Ii Trials (157 visite)
Diseases Of The Esophagus, 2012 Feb; 142(5): 130-136.
Impact Factor: 2.057
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Cirillo G, Colangelo AM, Bianco MR, Cavaliere C, Zaccaro L, Sarmientos P, Alberghina L, Papa M
* BB14, a Nerve Growth Factor (NGF)-like peptide shown to be effective in reducing reactive astrogliosis and restoring synaptic homeostasis in a rat model of peripheral nerve injury (108 visite)
Biotechnology Advances (ISSN: 0734-9750), 2012 Jan; 30(1): 223-232.
Impact Factor: 9.599
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Faggiano A, Ramundo V, Del Prete M, Marotta V, Marciello F, Camera L, Napolitano V,  de LucaL, Lombardi G, Colao A
* Long-Acting Somatostatin Analogues are Highly Effective in Patients with Early Stage MEN-1-Related Well-Differentiated Neuroendocrine Tumors (82 visite)
Neuroendocrinology (ISSN: 0028-3835), 2012; 96: N/D-N/D.
Impact Factor: 3.537
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Stendardo E, Avila FJA, Santoro F, Improta R
* Vibrationally resolved absorption and emission spectra of dithiophene in the gas phase and in solution by first-principle quantum mechanical calculations (95 visite)
J Chem Theory Comput (ISSN: 1549-9618, 1549-9626electronic, 1549-9618linking), 2012; 8(11): 4483-4493.
Impact Factor: 5.389
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Falanga A, Vitiello MT, Cantisani M, Tarallo R, Guarnieri D, Mignogna E, Netti P, Pedone C, Galdiero M, Galdiero S
* A peptide derived from herpes simplex virus type 1 glycoprotein H: membrane translocation and applications to the delivery of quantum dots (118 visite)
Nanomedicine (ISSN: 1549-9642, 1549-9634, 1549-9642electronic), 2011 Dec; 7(6): 925-934.
Impact Factor: 6.692
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Nardelli A, Castaldi E, Ortosecco G, Speranza A, Storto G, Pace L, Salvatore M
* Enhancement of reaction conditions for the radiolabelling of DOTA-peptides with high activities of yttrium-90 (162 visite)
Applied Radiation And Isotopes (ISSN: 1872-9800, 0969-8043, 0969-8043linking), 2011 Jan; 69(1): 52-55.
Impact Factor: 1.172
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Avila FF, Improta R, Santoro F, Barone V
* Computing the inhomogeneous broadening of electronic transitions in solution: A first-principle quantum mechanical approach (92 visite)
Phys Chem Chem Phys (ISSN: 1463-9076, 1463-3907, 1463-9084electronic), 2011; 13(38): 17007-17012.
Impact Factor: 3.573
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D'Agata R, Corradini R, Ferretti C, Zanoli L, Gatti M, Marchelli R, Spoto G
* Ultrasensitive detection of non-amplified genomic DNA (165 visite)
Lect Notes Electr Eng, 2010 May 15; 91LNEE: 485-488.
Impact Factor: 0
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D'Agata R, Corradini R, Ferretti C, Zanoli L, Gatti M, Marchelli R, Spoto G
* Ultrasensitive detection of non-amplified genomic DNA by nanoparticle-enhanced surface plasmon resonance imaging (111 visite)
Biosens Bioelectron (ISSN: 0956-5663, 1873-4235electronic), 2010 May 15; 25(9): 2095-2100.
Impact Factor: 5.361
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Cuocolo A, Petretta M, Acampa W, De Falco T
* Gated SPECT myocardial perfusion imaging: The further improvements of an excellent tool (134 visite)
Q J Nucl Med Mol Imaging (ISSN: 1824-4785, 1824-4478, 1824-4785linking), 2010 Apr; 54(2): 129-144.
Impact Factor: 1.724
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Improta R, Lami A, Barone V SF
* Time-Dependent and Time-Independent Approaches for the Computation of Absorption Spectra of Uracil Derivatives in Solution (94 visite)
International Journal Of Quantum Chemistry (ISSN: 0020-7608), 2010 Mar 5; 110(3): 624-636.
Impact Factor: 1.302
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De Simone G, Supuran CT
* Carbonic anhydrase IX: Biochemical and crystallographic characterization of a novel antitumor target (161 visite)
Biochim Biophys Acta (ISSN: 1570-9639, 0006-3002, 0925-4439), 2010 Feb; 1804(2): 404-409.
Impact Factor: 2.773
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Guler OO, De Simone G, Supuran CT
* Drug design studies of the novel antitumor targets carbonic anhydrase IX and XII (201 visite)
Curr Med Chem (ISSN: 0929-8673, 1875-533x, 1875-533xelectronic), 2010; 17(15): 1516-1526.
Impact Factor: 4.63
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Scudiero O, Galdiero S, Cantisani M, Di Noto R, Galdiero M, D'Isanto M, Naclerio G, Pedone C, Castaldo G, Salvatore F
* Synthetic Analogs Of Human Beta-Defensins Display A More Effective Antimicrobial Activity Than Wild-Type Peptides (126 visite)
Antimicrob Agents Chemother, 2010; 54: 2312-2322.
Impact Factor: 3.445
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Puglisi A, Rizzarelli E, Vecchio G, Iacovino R, Benedetti E, Pedone C, Saviano M
* Crystal And Molecular Structure Of Beta-Cyclodextrins Functionalized With The Anti-Inflammatory Drug Etodolac (143 visite)
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 2009 Dec; 91(12): 1227-1235.
Impact Factor: 2.605
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Improta R, Barone V
* 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 (99 visite)
J Mol Struct Theochem (ISSN: 0166-1280), 2009 Nov 30; 914(1-3): 87-93.
Impact Factor: 1.216
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Vergote J, Chalon S, Emond P, Vercouillie J, Pappata S, Guilloteau D
* New SPECT and PET dementia tracers (94 visite)
Med Nucl (ISSN: 0928-1258), 2009 Mar; 33(3): 137-141.
Impact Factor: 0.155
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Vergara A, Castagnolo D, Carotenuto L, Vitagliano L, Berisio R, Sorrentino G, Gonzalez-ramirez L, Garcia-ruiz J, Zagari A
* Phase behavior and crystallogenesis under counter-diffusion conditions of the collagen-model peptide (Pro-Pro-Gly)10 (104 visite)
J Cryst Growth (ISSN: 0022-0248), 2009 Jan 1; 311(2): 304-309.
Impact Factor: 1.534
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Vaccaro M, Mangiapia G, Radulescu A, Schillen K, D'Errico G, Morelli G, Paduano L
* Colloidal particles composed of amphiphilic molecules binding gadolinium complexes and peptides as tumor-specific contrast agents in MRI: physico-chemical characterization (204 visite)
Soft Matter (ISSN: 1744-683x), 2009; 5(13): 2504-2512.
Impact Factor: 4.869
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Karunakaran V, Kleinermanns K, Improta R, Kovalenko SA
* Photoinduced dynamics of guanosine monophosphate in water from broad-band transient absorption spectroscopy and quantum-chemical calculations (116 visite)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2009; 131(16): 5839-5850.
Impact Factor: 8.58
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Mercier Y, Santoro F, Reguero M, Improta R
* The decay from the dark nπ* excited state in uracil: An integrated CASPT2/CASSCF and PCM/TD-DFT study in the gas phase and in water (87 visite)
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2008 Sep 4; 112(35): 10769-10772.
Impact Factor: 4.189
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Woo LWL, Fischer DS, Sharland CM, Trusselle M, Foster PA, Chander SK, Di Fiore A, Supuran CT, De Simone G, Purohit A, Reed MJ, Potter BVL
* Anticancer steroid sulfatase inhibitors: synthesis of a potent fluorinated second-generation agent, in vitro and in vivo activities, molecular modeling, and protein crystallography (124 visite)
Mol Cancer Ther Molecular Cancer Therapeutics (ISSN: 1535-7163, 1538-8514electronic), 2008 Sep; 7(8): 2435-2444.
Impact Factor: 5.003
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Zaccaro L, Del Gatto A, Saviano M, Langella E, Langlois C, Di Lello P, Baffreau J, Mas C, Legault P, Omichinski JG, Pedone C
* Development of new molecules that compete with p53 for Binding to TFIIH (112 visite)
J Pept Sci (ISSN: 1075-2617, 1099-1387, 1075-2617print), 2008 Sep; 14(8): N/D-N/D.
Impact Factor: 1.654
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Brunetti A, Cuocolo A
* European Science Foundation calls for more and better medical imaging research (68 visite)
Eur J Nucl Med (ISSN: 1619-7070, 1619-7089, 0340-6997), 2008 Sep; 35(9): 1749-1757.
Impact Factor: 4.532
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Santoro F, Lami A, Improta R, Bloino J, Barone V
* Effective method for the computation of optical spectra of large molecules at finite temperature including the Duschinsky and Herzberg-Teller effect: The Qx band of porphyrin as a case study (102 visite)
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2008 Jun 14; 128(22): 17-17.
Impact Factor: 3.149
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Barone V, Improta R, Rega N
* Quantum mechanical computations and spectroscopy: From small rigid molecules in the gas phase to large flexible molecules in solution (100 visite)
Acc Chem Res (ISSN: 0001-4842), 2008 May; 41(5): 605-616.
Impact Factor: 12.176
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Galdiero S, Vitiello M, D'Isanto M, Falanga A, Cantisani M, Browne H, Pedone C, Galdiero M
* The identification and characterization of fusogenic domains in herpes virus glycoprotein B molecules (95 visite)
Chembiochem (ISSN: 1439-7633, 1439-4227, 1439-7633electronic), 2008 Mar 25; 9(5): 758-767.
Impact Factor: 3.322
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Takano A, Halldin C, Varrone A, Karlsson P, Sjoholm N, Stubbs JB, Schou M, Airaksinen AJ, Tauscher J, Gulyas B
* Biodistribution and radiation dosimetry of the norepinephrine transporter radioligand (S, S)-[18F]FMeNER-D2: A human whole-body PET study (100 visite)
Eur J Nucl Med (ISSN: 1619-7070, 1619-7089, 0340-6997), 2008 Mar; 35(3): 630-636.
Impact Factor: 4.532
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Jovanovic H, Lundberg J, Karlsson P, Cerin A, Saijo T, Varrone A, Halldin C, Nordstrom AL
* Sex differences in the serotonin 1A receptor and serotonin transporter binding in the human brain measured by PET (128 visite)
Neuroimage (ISSN: 1053-8119, 1053-8119linking), 2008 Feb 1; 39(3): 1408-1419.
Impact Factor: 5.694
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Merlino A, Verde C, Di Prisco G, Mazzarella L, Vergara A
* Reduction of ferric hemoglobin from Trematomus bernacchii in a partial bis-histidyl state produces a deoxy coordination even when encapsulated into the crystal phase (87 visite)
Spectroscopy An International Journal (ISSN: 0712-4813), 2008; 22(2-3): 143-152.
Impact Factor: 0.82
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Gomez-monterrey Isabel M, Campiglia P, Bertamino A, Aquino C, Mazzoni O, Diurno Maria V, Iacovino R, Saviano M, Sala M, Novellino E, Grieco P
* Synthesis of Novel Indole-Based Ring Systems by Acid-Catalysed Condensation from α-Amino Aldehydes and L-Trp-OMe (60 visite)
Eur J Org Chem (ISSN: 1099-0690), 2008; 2008(11): 1983-1992.
Impact Factor: 0
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Gomez-monterrey IM, Campiglia P, Bertamino A, Aquino C, Mazzoni O, Diurno MV, Iacovino R, Saviano M, Sala M, Novellino E, Grieco P
* Synthesis Of Novel Indole-Based Ring Systems By Acid-Catalyzed Condensation From A-Amino Aldehydes And L-Trp-Ome (98 visite)
European Journal Of Organic Chemistry (ISSN: 1434-193x), 2008; 11: 1983-1992.
Impact Factor: 3.016
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Copani A, Guccione S, Giurato L, Caraci F, Calafiore M, Sortino MA
* The cell cycle molecules behind neurodegeneration in Alzheimer's disease: Perspectives for drug development (128 visite)
Curr Med Chem (ISSN: 0929-8673, 1875-533x, 1875-533xelectronic), 2008; 15(24): 2420-2432.
Impact Factor: 4.823
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Tarantino G, Gentile A, Capone D, Basile V, Tarantino M, Di Minno MN, Cuocolo A, Conca P
* Does protracted antiviral therapy impact on HCV-related liver cirrhosis progression? (115 visite)
World J Gastroenterol (ISSN: 1007-9327, 2219-2840), 2007 Sep 28; 13(36): 4903-4908.
Impact Factor: 2.433
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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 (90 visite)
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2007 Sep 21; 127(7): N/D-N/D.
Impact Factor: 3.044
Dettagli    Esporta in BibTeX    Esporta in EndNote

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 (88 visite)
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 (100 visite)
Theor Chem Acc (ISSN: 1432-881x), 2007 May; 117(5-6): 1073-1084.
Impact Factor: 2.537
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Improta R, Barone V, Santoro F
* Ab initio calculations of absorption spectra of large molecules in solution: Coumarin C153 (96 visite)
Angew Chem Int Ed (ISSN: 1433-7851, 1521-3773electronic), 2007; 46(3): 405-408.
Impact Factor: 10.031
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Santoro F, Improta R, Lami A, Bloino J, Barone V
* Erratum: Effective Method To Compute Franck-Condon Integrals For Optical Spectra Of Large Molecules In Solution (71 visite)
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2007; 126(16): N/D-N/D.
Impact Factor: 3.247
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Santoro F, Barone V, Improta R, Lami A, Olivucci M
* Quantum dynamics of ultrafast photoinduced processes in biological molecules (119 visite)
Aip Conf Proc (ISSN: 0094-243x), 2007; 963(2): 667-670.
Impact Factor: 0
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D'Auria S, Varriale A, Gonnelli M, Saviano M, Staiano M, Rossi M, Strambini GB
* 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 (388 visite)
J Proteome Res (ISSN: 1535-3893), 2007; 6(4): 1306-1312.
Impact Factor: 5.675
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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 (87 visite)
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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De Cicco L, Argenone A, Ciscognetti N, Solla R, Farella A, Gaetano M, Punzo G, Cella L, Totaro G, Di Stazio F, Liuzzi R, Pacelli R, Salvatore M
* Effectivenes And Toxicity Of Perioperative Radiation Therapy In Rectal Cancer: Report On 123 Consecutive Cases Of A Single Institution Experience (92 visite)
Igrt - Orbi Posters, 2006 Oct; 0: 0-0.
Impact Factor: 0
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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 (102 visite)
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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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 (86 visite)
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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Alterio V, Vitale RM, Monti SM, Pedone C, Scozzafava A, Cecchi A, De Simone G, Supuran CT
* Carbonic anhydrase inhibitors: X-ray and molecular modeling study for the interaction of a fluorescent antitumor sulfonamide with isozyme II and IX (120 visite)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2006 Jun 28; 128(25): 8329-8335.
Impact Factor: 7.696
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De Simone A, Dodson GG, Fraternali F, Zagari A
* Water molecules as structural determinants among prions of low sequence identity (119 visite)
Febs Lett (ISSN: 0014-5793print, 0014-5793linking, 1873-3468electronic), 2006 May 1; 580(10): 2488-2494.
Impact Factor: 3.372
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D'Andrea LD, Del Gatto A, Pedone C, Benedetti E
* Peptide-based molecules in angiogenesis (154 visite)
Chem Biol Drug Des Chemical Biology And Drug Design (ISSN: 1747-0277, 1747-0285), 2006 Feb; 67(2): 115-126.
Impact Factor: 2.507
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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 (137 visite)
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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Iozzi MF, Cossi M, Improta R, Rega N, Barone V
* A Generalized Polarizable Continuum Model For The Study Of Heterogeneous Dielectric Environments (103 visite)
Journal Of Chemical Physics, 2006; 124: 1-9.
Impact Factor: 2.028
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Mai A, Rotili D, Ornaghi P, Tosi F, Vicidomini C, Sardella G, Nebbioso A, Altucci L, Filatici P
* Identification of small molecules inhibitors of GCN5 histone acetyltransferase activity (98 visite)
Arkivoc (ISSN: 1424-6376), 2006; 6(VIII): 24-37.
Impact Factor: 0.8
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Grasso D, Grasso G, Guantieri V, Impellizzeri G, La Rosa C, Milardi D, Micera G, Osz K, Pappalardo G, Rizzarelli E, Sanna D, Sovago I
* Environmental effects on a prion's helix II domain: copper(II) and membrane interactions with PrP180-193 and its analogues (101 visite)
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2005 Dec 23; 12(2): 537-547.
Impact Factor: 4.907
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Marrazzo A, Caraci F, Salinaro ET, Su TP, Copani A, Ronsisvalle G
* Neuroprotective effects of sigma-1 receptor agonists against beta-amyloid-induced toxicity (107 visite)
Neuroreport (ISSN: 0959-4965), 2005 Sep 1; 16(11): 1223-1226.
Impact Factor: 1.995
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De Simone G, Di Fiore A, Menchise V, Pedone C, Antel J, Casini A, Scozzafava A, Wurl M, Supuran CT
* Carbonic anhydrase inhibitors. Zonisamide is an effective inhibitor of the cytosolic isozyme II and mitochondrial isozyme V: solution and X-ray crystallographic studies (117 visite)
Bioorg Med Chem Lett Bioorganic And Medicinal Chemistry Letters (ISSN: 0960-894x), 2005 May 2; 15(9): 2315-2320.
Impact Factor: 2.478
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La Rosa C, Milardi D, Amato E, Pappalardo M, Grasso D
* Molecular mechanism of the inhibition of cytochrome c aggregation by Phe-Gly (157 visite)
Arch Biochem Biophys (ISSN: 0003-9861), 2005 Mar 1; 435(1): 182-189.
Impact Factor: 3.152
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Cuocolo A, Acampa W, Imbriaco M, De Luca N, Iovino GL, Salvatore M
* The many ways to myocardial perfusion imaging (204 visite)
Q J Nucl Med Mol Imaging (ISSN: 1824-4785, 1824-4478, 1824-4785linking), 2005 Mar; 49(1): 4-18.
Impact Factor: 1.724
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Benzi C, Cossi M, Improta R, Barone V
* A Contribution To The Solvation Free Energy In Isotropic And Anisotropic Polarizable Continuum Model (109 visite)
Journal Of Computational Chemistry, 2005; 26: 1096-1105.
Impact Factor: 0.888
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Calhoun JR, Nastri F, Maglio O, Pavone V, Lombardi A, Degrado WF
* Artificial diiron proteins: From structure to function (93 visite)
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 2005; 80(2-3): 264-278.
Impact Factor: 2.545
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Borgatti M, Boyd DD, Lampronti I, Bianchi N, Fabbri E, Saviano M, Romanelli A, Pedone C, Gambari R
* Decoy molecules based on PNA-DNA chimeras and targeting Sp1 transcription factors inhibit the activity of urokinase-type plasminogen activator receptor (uPAR) promoter (126 visite)
Oncology Research (ISSN: 0965-0407), 2005; 15(7-8): 373-383.
Impact Factor: 1.844
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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 (185 visite)
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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Improta R, Barone V
* Interplay of electronic, environmental, and vibrational effects in determining the hyperfine coupling constants of organic free radicals (104 visite)
Chemical Reviews (ISSN: 0009-2665), 2004 Mar; 104(3): 1231-1253.
Impact Factor: 20.233
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Hesse B, Tagil K, Cuocolo A, Anagnostopoulos C, Bardies M, Bax J, Bengel F, Busemann Sokole E, Davies G, Dondi M, Edenbrandt L, Franken P, Kjaer A, Knuuti J, Lassmann M, Ljungberg M, Marcassa C, Marie PY, Mckiddie F, O'connor M, Prvuolovich E, Underwood R
* 3. 0 T perfusion MR imaging (142 visite)
Rivista Di Neuroradiologia (ISSN: 1120-9976), 2004; 17(6): 807-812.
Impact Factor: 0.023
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Improta R, Barone V
* Assesing the reliability of density functional methods in the conformational study of polypeptides: The treatment of intraresidue nonbonding interactions (119 visite)
J Comput Chem (ISSN: 0192-8651, 1096-987xelectronic), 2004; 25(11): 1333-1341.
Impact Factor: 3.168
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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 (104 visite)
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 (123 visite)
J Org Chem (ISSN: 0022-3263), 2004; 69(8): 2816-2824.
Impact Factor: 3.462
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Borgatti M, Lampronti I, Romanelli A, Pedone C, Saviano M, Bianchi N, Mischiati C, Gambari R
* Transcription factor decoy molecules based on a peptide nucleic acid (PNA)-DNA chimera mimicking Sp1 binding sites (105 visite)
J Biol Chem Journal Of Biological Chemistry (ISSN: 0021-9258, 1083-351x), 2003 Feb 28; 278(9): 7500-7509.
Impact Factor: 6.482
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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 (124 visite)
Chemical Physics Letters (ISSN: 0009-2614), 2003; 373(3-4): 411-415.
Impact Factor: 2.438
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Acampa W, Petretta M, Cuocolo A
* Nuclear medicine procedures in cardiovascular diseases: An evidence based approach (213 visite)
Q J Nucl Med (ISSN: 1124-3937, 1125-0135), 2002 Dec; 46(4): 323-330.
Impact Factor: 1.903
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Langella E, Improta R, Barone V
* 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 (114 visite)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2002 Sep 25; 124(38): 11531-11540.
Impact Factor: 6.201
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Improta R, Mele F, Crescenzi O, Benzi C, Barone V
* Understanding the role of stereoelectronic effects in determining collagen stability. 2. A quantum mechanical/molecular mechanical study of (Proline-Proline-Glycine)n polypeptides (128 visite)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2002 Jul 3; 124(26): 7857-7865.
Impact Factor: 6.201
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Langella E, Rega N, Improta R, Crescenzi O, Barone V
* Conformational analysis of the tyrosine dipeptide analogue in the gas phase and in aqueous solution by a density functional/continuum solvent model (120 visite)
J Comput Chem (ISSN: 0192-8651, 1096-987xelectronic), 2002 Apr 30; 23(6): 650-661.
Impact Factor: 2.931
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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 (84 visite)
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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Formaggio F, Bonchio M, Crisma M, Peggion C, Mezzato S, Polese A, Barazza A, Antonello S, Maran F, Broxterman QB, Kaptein B, Kamphuis J, Vitale RM, Saviano M, Benedetti E, Toniolo C
* Nitroxyl peptides as catalysts of enantioselective oxidations (143 visite)
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2002; 8(1): [d]84-93.
Impact Factor: 4.238
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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 (109 visite)
J Phys Chem A (ISSN: 1089-5639, 1520-5215electronic), 2002; 106(44): 10700-10706.
Impact Factor: 2.765
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Romanelli A, Garella I, Menchise V, Iacovino R, Saviano M, Montesarchio D, Didierjean C, Lello PD, Rossi F, Benedetti E
* Crystal-state conformation of Cα, α-dialkylated peptides containing chiral β-homo-residues (128 visite)
J Pept Sci (ISSN: 1075-2617, 1099-1387, 1075-2617print), 2001; 7(1): 15-26.
Impact Factor: 1.451
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Saviano M, Romanelli A, Bucci E, Pedone C, Mischiati C, Bianchi N, Feriotto G, Borgatti M, Gambari R
Computational procedures to explain the different biological activity of DNA/DNA, DNA/PNA and PNA/PNA hybrid molecules mimicking NF-κB binding sites (105 visite)
J Biomol Struct Dyn (ISSN: 0739-1102, 1538-0254electronic), 2000 Dec; 18(3): 353-362.
Impact Factor: 1.826
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Perrone-Filardi P, Dellegrottaglie S, Pace L, Prastaro M, Acampa W, Cuocolo A, Piscione F, De Luca G, Salvatore M, Chiariello M
Dobutamine echocardiography predicts reversible dysfunction less effectively in hypokinetic than akinetic myocardium (71 visite)
European Heart Journal (ISSN: 0195-668x), 2000 Sep; 21: N/D-N/D.
Impact Factor: 3.84
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Berisio R, Vitagliano L, Mazzarella L, Zagari A
Crystal Structure Of A Collagen-Like Polypeptide With Repeating Sequence Pro-Hyp-Gly At 1. 4 Ang Resolution: Implications For Collagen Hydration (106 visite)
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 2000; 56(1): 8-13.
Impact Factor: 2.405
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Nastri F, Lombardi A, D'Andrea LD, Sanseverino M, Maglio O, Pavone V
Miniaturized hemoproteins (90 visite)
Biopolymers (ISSN: 0006-3525print, 0006-3525linking, 1097-0282electronic), 1998; 47(1): 5-22.
Impact Factor: 2.086
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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 (140 visite)
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 (142 visite)
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 1993 Apr; 31(10): 621-631.
Impact Factor: 2.425
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Gurrieri S, Rizzarelli E, Beach D, Bustamante C
Imaging of kinked configurations of DNA molecules undergoing orthogonal field alternating gel electrophoresis by fluorescence microscopy (79 visite)
Biochemistry (ISSN: 0006-2960, 1520-4995, 1520-4995electronic), 1990 Apr 3; 29(13): 3396-3401.
Impact Factor: 4.572
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140 Records (130 escludendo Abstract e Conferenze).
Impact factor totale: 527.794 (502.155 escludendo Abstract e Conferenze).
Impact factor a 5 anni totale: 597.929 (563.16 escludendo Abstract e Conferenze).







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Ultimo aggiornamento: Monday 18 February 2019, 17:23:40