Dissociative electron transfer in donor - Peptide - Acceptor systems: Results for kinetic parameters from a density functional/polarizable continuum model
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Dissociative electron transfer in donor - Peptide - Acceptor systems: Results for kinetic parameters from a density functional/polarizable continuum model (193 views visite)

Barone V, Newton MD, Improta R

J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2006 Jun 29; 110(25): 12632-12639.



Paper type Tipo di articolo: Journal Article,

Impact factor: 4.115, 5-year impact factor Impact factor a 5 anni: 3.527

Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-33845431651&partnerID=40&md5=0e8252a1a2a83a9eb58551bcec05fb93

Keywords Parole chiave: Charge Transfer, Continuum Mechanics, Dissociation, Electrons, Parameter Estimation, Probability Density Function, Reaction Kinetics, Solvents, Acceptor Systems, Electronic States, Intramolecular Dissociative Electron Transfer, Peptide Chains, Proteins, Flow, Heavy Ions, Nuclear Modification Factor, Qgp, Strangeness,

Affiliations Affiliazioni:

*** IBB - CNR ***
Dipartimento di Chimica, Università Federico II, Complesso Monte S. Angela, via Cintia, 1-80126 Napoli, Italy
Brookhaven National Laboratory, Upton, NY 11973-5000, United States
Istituto di Biostrutture e Bioimmagini, CNR, via Mezzocannone 16, 80134 Napoli, Italy
University of Padua, INFN, Padua, Italy
University of Birmingham, Birmingham, United Kingdom
University of Catania, INFN, Catania, Italy
Physics Department, University of Athens, Athens, Greece
Institute of Experimental Physics, Slovak Academy of Science, Ko ice, Slovakia
Dipartiemnto IA di Fisica, Universit e del Politecnico di Bari, INFN, Bari, Italy
CERN, European Laboratory for Particle Physics, Geneva, Switzerland
University La Sapienza, INFN, Rome, Italy
State University of St. Petersburg, St. Petersburg, Russian Federation
Dipartiemnto di Scienze Fisiche E. R. Caianiello dell' Universit, INFN, Salerno, Italy
H gskolen i Bergen, Bergen, Norway
Fysisk Institutt, Universitetet i Oslo, Oslo, Norway
Utrecht University, NIKHEF, Utrecht, Netherlands
IReS, ULP, Strasbourg, France
Institutt for Fysikk og Teknologi, Universitetet i Bergen, Bergen, Norway
Coll ge de France, Paris, France
Institute of Physics, Prague, Czech Republic
P. J. af rik University, Ko ice, Slovakia


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The main structural and electronic factors playing a role in intramolecular dissociative electron transfer of a simple donor - peptide - acceptor (D - peptide - A) model have been investigated by an integrated computational protocol based on the density functional theory, its time-dependent extension, and the polarizable continuum model. Our results allow us to elucidate the electronic states involved in the process and how they are perturbed by the orientation of the donor and the acceptor with respect to the peptide chain and by the presence of the solvent. We also report a semiquantitative estimation of the rate constant governing electron transfer obtained by a direct quantum mechanical evaluation of all the terms entering the kinetic expressions based on the Marcus theory and its extensions. © 2006 American Chemical Society.
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* Receptor fragment approach to the binding between CCK8 peptide and cholecystokinin receptors: A fluorescence study on type B receptor fragment CCKB-R (352-379) (283 visite)
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 2005 Mar; 77(4): 205-211.
Impact Factor: 2.545
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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 (344 visite)
J Comput Chem (ISSN: 0192-8651, 1096-987xelectronic), 2004; 25(11): 1333-1341.
Impact Factor: 3.168
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Barone V, Formaggio F, Improta R, Polo F, Maran F
* Electron transfer to and conformational preferences of Aib oligo-peptides (307 visite)
Proc Electrochem Soc, 2004; 10: 29-32.
Impact Factor: 0
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De Luca S, Ragone R, Bracco C, Digilio G, Aloj L, Tesauro D, Saviano M, Pedone C, Morelli G
* A cyclic CCK8 analogue selective for the cholecystokinin type A receptor: design, synthesis, NMR structure and binding measurements (348 visite)
Chembiochem (ISSN: 1439-7633, 1439-4227, 1439-7633electronic), 2003 Nov 7; 4(11): 1176-1187.
Impact Factor: 3.992
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Aloj L, Panico M, Caracó C, Zannetti A, Del Vecchio S, Di Nuzzo C, Arra C, Morelli G, Tesauro D, De Luca S, Pedone C, Salvatore M
* Radiolabeling approaches for cholecystokinin B receptor imaging (414 visite)
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 2002; 66(6): 370-380.
Impact Factor: 2.372
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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 (214 visite)
J Phys Chem A (ISSN: 1089-5639, 1520-5215electronic), 2002; 106(44): 10700-10706.
Impact Factor: 2.765
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Ragone R, De Luca S, Tesauro D, Pedone C, Morelli G
Fluorescence studies on the binding between 1-47 fragment of cholecystokinin receptor CCKA-R(1-47) and nonsulfated cholecystokinin octapeptide CCK8 (335 visite)
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 2000; 56(1): 47-53.
Impact Factor: 2.405
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Vitagliano L, Adinolfi S, Sica F, Merlino A, Zagari A, Mazzarella L
A potential allosteric subsite generated by domain swapping in bovine seminal ribonuclease (232 visite)
J Mol Biol (ISSN: 0022-2836, 1089-8638, 1089-8638electronic), 1999 Oct 29; 293(3): 569-577.
Impact Factor: 5.501
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Berisio R, Lamzin VS, Sica F, Wilson KS, Zagari A, Mazzarella L
Protein titration in the crystal state (220 visite)
J Mol Biol (ISSN: 0022-2836, 1089-8638, 1089-8638electronic), 1999 Oct 1; 292(4): 845-854.
Impact Factor: 5.501
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Gallo P, Rossi F, Saviano M, Pedone C, Colonna G, Ragone R
Specific interaction between bovine cyclophilin A and synthetic analogues of cyclolinopeptide (302 visite)
Journal Of Biochemistry (ISSN: 0021-924x), 1998 Nov; 124(5): 880-885.
Impact Factor: 2.189
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Levchenko A, Mehta B, Spengler BA, Narkar A, Fonti R, Biedler JL, Tsuruo T, Larson SM
Measurement of P-glycoprotein expression in multidrug-resistant human neuroblastoma cell lines using self-competitive binding assay (209 visite)
Anal Biochem (ISSN: 0003-2697, 1096-0309electronic), 1996 May 1; 236(2): 338-343.
Impact Factor: 2.017
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34 Records (33 escludendo Abstract e Conferenze).
Impact factor totale: 114.264 (114.264 escludendo Abstract e Conferenze).
Impact factor a 5 anni totale: 117.518 (117.518 escludendo Abstract e Conferenze).







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Last modified by Ultima modifica di Marco Comerci on in data Sunday 12 July 2020, 13:15:06
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