Dissociative electron transfer in donor - Peptide - Acceptor systems: Results for kinetic parameters from a density functional/polarizable continuum model (235 views visite)
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2006 Jun 29; 110(25): 12632-12639.
Export to Esporta in BibTeX Export to Esporta in EndNote
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
References Riferimenti:
(1990) Organic Electrochemistry, , Lund, H., Baizer, M. M., Eds.
Andrieux, C.P., Saveant, J.-M., Electrochemical reactions (1986) Investigations of Rates and Mechanisms of Reactions, 6 (4 E AND PART 2C), p. 305. , Bernasconi, C. F. Ed.
Wiley and Sons: New York
Turner, A.P.F., Karube, I., Wilson, G., (1987) Biosensors: Fundamentals and Applications, , Oxford University Press: New York
(1988) Molecular Electronics: Science and Technology, , Aviram, A., Ratner, M., Eds.
New York Academy of Sciences: New York
Joachim, C., Gimzewski, J.K., Aviran, A., (2000) Nature, 408, p. 541
Fox, M.A., (1999) Acc. Chem. Res., 32, p. 201
Marcus, R.A., Sutin, N., (1985) Biochim. Biophys. Acta, 811, p. 265
Regan, J.J., Onuchic, J.N., (1999) Electron Transfer: From Isolated Molecules to Biomolecules, (2 PART), p. 497. , Jortner, J., Bixon, M., Eds.
Isied, S.S., Ogawa, M.Y., Wishart, J.F., (1992) Chem. Rev., 92, p. 381
Mishra, A.K., Chandrasekhar, R., Faraggi, M., Klapper, M.H., (1994) J. Am. Chem. Soc., 116, p. 1414
Tamiaki, H., Nomura, K., Maruyama, K., (1994) Bull. Chem. Soc. Jpn., 67, p. 1863
Bobrowski, K., Holcman, J., Poznanski, J., Wierzchowski, K.L., (1997) Biophys. Chem., 63, p. 153
Galka, M.M., Kraatz, H.-B., (2002) ChemPhysChem, 3, p. 356
Antonello, S., Formaggio, F., Moretto, A., Toniolo, C., Maran, F., (2003) J. Am. Chem. Soc., 125, p. 2874
Improta, R., Antonello, S., Forrqaggio, F., Maran, F., Rega, N., Barone, V., (2005) J. Phys. Chem. B, 109, p. 1023
Burns, C.S., Rochelle, L., Forbes, M.D., (2001) Org. Lett., 3, p. 2197
Sasaki, H., Makino, M., Sisido, M., Smith, T.A., Ghiggino, K.P., (2001) J. Phys. Chem. B, 105, p. 10407
Kise Jr., K.J., Bowler, B.E., (2003) Inorg. Chem., 42, p. 3891
Morita, T., Kimura, S., (2003) J. Am. Chem. Soc., 125, p. 8732
Maran, F., Wayner, D.D.M., Workentin, M.S., (2001) Adv. Phys. Org. Chem., 36, p. 85
Antonello, S., Musumeci, M., Wayner, D.D.M., Maran, F., (1997) J. Am. Chem. Soc., 119, p. 9541
Antonello, S., Maran, F., (1999) J. Am. Chem. Soc., 121, p. 9668
Newton, M.D., (2003) Coord. Chem. Rev., 238, p. 167
Burghardt, I., Laage, D., Hynes, J.T., (2003) J. Phys. Chem. A, 107, p. 11292
Laage, D., Burghardt, I., Sommerfield, T., Hynes, J.T., (2003) ChemPhysChem, 4, p. 61
Costentin, C., Robert, M., Saveant, J.-M., (2004) J. Am. Chem. Soc., 126, p. 16834
Leontyev, I.V., Basilevsky, M.V., Newton, M.D., (2004) Theor. Chem. Acc., 111, p. 110
Prytkova, T.R., Kurnikov, I.V., Beraten, D.N., (2005) J. Phys. Chem. B, 109, p. 1618
Saveant, J.-M., (1987) J. Am. Chem. Soc., 109, p. 6788
Antonello, S., Crisma, M., Formaggio, F., Moretto, A., Taddei, F., Toniolo, C., Maran, F., (2002) J. Am. Chem. Soc., 124, p. 11503
German, E.D., Kutznetov, A.M., (1994) J. Phys. Chem., 98, p. 6120
Improta, R., Barone, V., Newton, M.D., ChemPliysChem, , in press
Marcus, R.A., (1956) J. Chem. Phys., 24, p. 4966
Hush, N.S., (1958) J. Chem. Phys., 28, p. 962
Marcus, R.A., (1982) Faraday Discuss. Chem. Soc., 74, p. 7
Saveant, J.-M., Single electron transfer and nucleophilic substitution (2000) Advances in Physical Organic Chemistry, 35, p. 117. , Tidwell, T. T., Ed.
Academic Press: New York
Frisch, M.J., Trucks, G.W., Schlegel, H.B., Scuseria, G.E., Robb, M.A., Cheeseman, J.R., Montgomery Jr., J.A., Pople, J.A., (2005) Gaussian 03 Development Version', Revision D.02, , Gaussian Inc.: Pittsburgh, PA
Adamo, C., Cossi, M., Barone, V., (1999) J. Mol. Struct. (THEOCHEM), 493, p. 145
Frisch, M.J., Pople, J.A., Binkley, J.S., (1984) J. Chem. Phys., 80, p. 3265
Adamo, C., Scuseria, G.E., Barone, V., (1999) J. Chem. Phys., 111, p. 2889
Improta, R., Santoro, F., Dietl, C., Papastathopoulos, E., Gerber, G., (2004) Chem. Phys. Lett., 387, p. 509
Aquilante, F., Barone, V., Roos, B.O., (2003) J. Chem. Phys., 119, p. 12323
Gawronski, J., Kazmierczak, F., Gawronska, K., Rychlewska, U., Norden, B., Holmen, A., (1998) J. Am. Chem. Soc., 120, p. 12083
Cossi, M., Scalmani, G., Rega, N., Barone, V., (2002) J. Chem. Phys., 117, p. 43
Miertus, S., Scrocco, E., Tomasi, J., (1981) Chem. Phys., 55, p. 117
Cave, R.J., Newton, M.D., (1996) Chem. Phys. Lett., 249, p. 15
Donkers, R.L., Maran, F., Wayner, D.D.M., Workentin, M.S., (1999) J. Am. Chem. Soc., 121, p. 7239
Maran, F., Antonello, S., (2005), Università di Padova. Personal communicationUR - http://www.scopus.com/inward/record.url?eid=2-s2.0-33746561718&partnerID=40&md5=7a640ebb7df929af97224a0d5e2d7bc6
Andrieux, C. P., Saveant, J. -M., Electrochemical reactions (1986) Investigations of Rates and Mechanisms of Reactions, 6 (4 E AND PART 2C), p. 305. , Bernasconi, C. F. Ed.
Turner, A. P. F., Karube, I., Wilson, G., (1987) Biosensors: Fundamentals and Applications, , Oxford University Press: New York
(1988) Molecular Electronics: Science and Technology, , Aviram, A., Ratner, M., Eds.
Fox, M. A., (1999) Acc. Chem. Res., 32, p. 201
Marcus, R. A., Sutin, N., (1985) Biochim. Biophys. Acta, 811, p. 265
Regan, J. J., Onuchic, J. N., (1999) Electron Transfer: From Isolated Molecules to Biomolecules, (2 PART), p. 497. , Jortner, J., Bixon, M., Eds.
Isied, S. S., Ogawa, M. Y., Wishart, J. F., (1992) Chem. Rev., 92, p. 381
Mishra, A. K., Chandrasekhar, R., Faraggi, M., Klapper, M. H., (1994) J. Am. Chem. Soc., 116, p. 1414
Galka, M. M., Kraatz, H. -B., (2002) ChemPhysChem, 3, p. 356
Burns, C. S., Rochelle, L., Forbes, M. D., (2001) Org. Lett., 3, p. 2197
Kise Jr., K. J., Bowler, B. E., (2003) Inorg. Chem., 42, p. 3891
Newton, M. D., (2003) Coord. Chem. Rev., 238, p. 167
Leontyev, I. V., Basilevsky, M. V., Newton, M. D., (2004) Theor. Chem. Acc., 111, p. 110
Prytkova, T. R., Kurnikov, I. V., Beraten, D. N., (2005) J. Phys. Chem. B, 109, p. 1618
Saveant, J. -M., (1987) J. Am. Chem. Soc., 109, p. 6788
German, E. D., Kutznetov, A. M., (1994) J. Phys. Chem., 98, p. 6120
Marcus, R. A., (1956) J. Chem. Phys., 24, p. 4966
Hush, N. S., (1958) J. Chem. Phys., 28, p. 962
Marcus, R. A., (1982) Faraday Discuss. Chem. Soc., 74, p. 7
Saveant, J. -M., Single electron transfer and nucleophilic substitution (2000) Advances in Physical Organic Chemistry, 35, p. 117. , Tidwell, T. T., Ed.
Frisch, M. J., Trucks, G. W., Schlegel, H. B., Scuseria, G. E., Robb, M. A., Cheeseman, J. R., Montgomery Jr., J. A., Pople, J. A., (2005) Gaussian 03 Development Version', Revision D. 02, , Gaussian Inc.: Pittsburgh, PA
Frisch, M. J., Pople, J. A., Binkley, J. S., (1984) J. Chem. Phys., 80, p. 3265
Cave, R. J., Newton, M. D., (1996) Chem. Phys. Lett., 249, p. 15
Donkers, R. L., Maran, F., Wayner, D. D. M., Workentin, M. S., (1999) J. Am. Chem. Soc., 121, p. 7239
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2006 Jun 29; 110(25): 12632-12639.
Export to Esporta in BibTeX Export to Esporta in EndNote
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
References Riferimenti:
(1990) Organic Electrochemistry, , Lund, H., Baizer, M. M., Eds.
Andrieux, C.P., Saveant, J.-M., Electrochemical reactions (1986) Investigations of Rates and Mechanisms of Reactions, 6 (4 E AND PART 2C), p. 305. , Bernasconi, C. F. Ed.
Wiley and Sons: New York
Turner, A.P.F., Karube, I., Wilson, G., (1987) Biosensors: Fundamentals and Applications, , Oxford University Press: New York
(1988) Molecular Electronics: Science and Technology, , Aviram, A., Ratner, M., Eds.
New York Academy of Sciences: New York
Joachim, C., Gimzewski, J.K., Aviran, A., (2000) Nature, 408, p. 541
Fox, M.A., (1999) Acc. Chem. Res., 32, p. 201
Marcus, R.A., Sutin, N., (1985) Biochim. Biophys. Acta, 811, p. 265
Regan, J.J., Onuchic, J.N., (1999) Electron Transfer: From Isolated Molecules to Biomolecules, (2 PART), p. 497. , Jortner, J., Bixon, M., Eds.
Isied, S.S., Ogawa, M.Y., Wishart, J.F., (1992) Chem. Rev., 92, p. 381
Mishra, A.K., Chandrasekhar, R., Faraggi, M., Klapper, M.H., (1994) J. Am. Chem. Soc., 116, p. 1414
Tamiaki, H., Nomura, K., Maruyama, K., (1994) Bull. Chem. Soc. Jpn., 67, p. 1863
Bobrowski, K., Holcman, J., Poznanski, J., Wierzchowski, K.L., (1997) Biophys. Chem., 63, p. 153
Galka, M.M., Kraatz, H.-B., (2002) ChemPhysChem, 3, p. 356
Antonello, S., Formaggio, F., Moretto, A., Toniolo, C., Maran, F., (2003) J. Am. Chem. Soc., 125, p. 2874
Improta, R., Antonello, S., Forrqaggio, F., Maran, F., Rega, N., Barone, V., (2005) J. Phys. Chem. B, 109, p. 1023
Burns, C.S., Rochelle, L., Forbes, M.D., (2001) Org. Lett., 3, p. 2197
Sasaki, H., Makino, M., Sisido, M., Smith, T.A., Ghiggino, K.P., (2001) J. Phys. Chem. B, 105, p. 10407
Kise Jr., K.J., Bowler, B.E., (2003) Inorg. Chem., 42, p. 3891
Morita, T., Kimura, S., (2003) J. Am. Chem. Soc., 125, p. 8732
Maran, F., Wayner, D.D.M., Workentin, M.S., (2001) Adv. Phys. Org. Chem., 36, p. 85
Antonello, S., Musumeci, M., Wayner, D.D.M., Maran, F., (1997) J. Am. Chem. Soc., 119, p. 9541
Antonello, S., Maran, F., (1999) J. Am. Chem. Soc., 121, p. 9668
Newton, M.D., (2003) Coord. Chem. Rev., 238, p. 167
Burghardt, I., Laage, D., Hynes, J.T., (2003) J. Phys. Chem. A, 107, p. 11292
Laage, D., Burghardt, I., Sommerfield, T., Hynes, J.T., (2003) ChemPhysChem, 4, p. 61
Costentin, C., Robert, M., Saveant, J.-M., (2004) J. Am. Chem. Soc., 126, p. 16834
Leontyev, I.V., Basilevsky, M.V., Newton, M.D., (2004) Theor. Chem. Acc., 111, p. 110
Prytkova, T.R., Kurnikov, I.V., Beraten, D.N., (2005) J. Phys. Chem. B, 109, p. 1618
Saveant, J.-M., (1987) J. Am. Chem. Soc., 109, p. 6788
Antonello, S., Crisma, M., Formaggio, F., Moretto, A., Taddei, F., Toniolo, C., Maran, F., (2002) J. Am. Chem. Soc., 124, p. 11503
German, E.D., Kutznetov, A.M., (1994) J. Phys. Chem., 98, p. 6120
Improta, R., Barone, V., Newton, M.D., ChemPliysChem, , in press
Marcus, R.A., (1956) J. Chem. Phys., 24, p. 4966
Hush, N.S., (1958) J. Chem. Phys., 28, p. 962
Marcus, R.A., (1982) Faraday Discuss. Chem. Soc., 74, p. 7
Saveant, J.-M., Single electron transfer and nucleophilic substitution (2000) Advances in Physical Organic Chemistry, 35, p. 117. , Tidwell, T. T., Ed.
Academic Press: New York
Frisch, M.J., Trucks, G.W., Schlegel, H.B., Scuseria, G.E., Robb, M.A., Cheeseman, J.R., Montgomery Jr., J.A., Pople, J.A., (2005) Gaussian 03 Development Version', Revision D.02, , Gaussian Inc.: Pittsburgh, PA
Adamo, C., Cossi, M., Barone, V., (1999) J. Mol. Struct. (THEOCHEM), 493, p. 145
Frisch, M.J., Pople, J.A., Binkley, J.S., (1984) J. Chem. Phys., 80, p. 3265
Adamo, C., Scuseria, G.E., Barone, V., (1999) J. Chem. Phys., 111, p. 2889
Improta, R., Santoro, F., Dietl, C., Papastathopoulos, E., Gerber, G., (2004) Chem. Phys. Lett., 387, p. 509
Aquilante, F., Barone, V., Roos, B.O., (2003) J. Chem. Phys., 119, p. 12323
Gawronski, J., Kazmierczak, F., Gawronska, K., Rychlewska, U., Norden, B., Holmen, A., (1998) J. Am. Chem. Soc., 120, p. 12083
Cossi, M., Scalmani, G., Rega, N., Barone, V., (2002) J. Chem. Phys., 117, p. 43
Miertus, S., Scrocco, E., Tomasi, J., (1981) Chem. Phys., 55, p. 117
Cave, R.J., Newton, M.D., (1996) Chem. Phys. Lett., 249, p. 15
Donkers, R.L., Maran, F., Wayner, D.D.M., Workentin, M.S., (1999) J. Am. Chem. Soc., 121, p. 7239
Maran, F., Antonello, S., (2005), Università di Padova. Personal communicationUR - http://www.scopus.com/inward/record.url?eid=2-s2.0-33746561718&partnerID=40&md5=7a640ebb7df929af97224a0d5e2d7bc6
Andrieux, C. P., Saveant, J. -M., Electrochemical reactions (1986) Investigations of Rates and Mechanisms of Reactions, 6 (4 E AND PART 2C), p. 305. , Bernasconi, C. F. Ed.
Turner, A. P. F., Karube, I., Wilson, G., (1987) Biosensors: Fundamentals and Applications, , Oxford University Press: New York
(1988) Molecular Electronics: Science and Technology, , Aviram, A., Ratner, M., Eds.
Fox, M. A., (1999) Acc. Chem. Res., 32, p. 201
Marcus, R. A., Sutin, N., (1985) Biochim. Biophys. Acta, 811, p. 265
Regan, J. J., Onuchic, J. N., (1999) Electron Transfer: From Isolated Molecules to Biomolecules, (2 PART), p. 497. , Jortner, J., Bixon, M., Eds.
Isied, S. S., Ogawa, M. Y., Wishart, J. F., (1992) Chem. Rev., 92, p. 381
Mishra, A. K., Chandrasekhar, R., Faraggi, M., Klapper, M. H., (1994) J. Am. Chem. Soc., 116, p. 1414
Galka, M. M., Kraatz, H. -B., (2002) ChemPhysChem, 3, p. 356
Burns, C. S., Rochelle, L., Forbes, M. D., (2001) Org. Lett., 3, p. 2197
Kise Jr., K. J., Bowler, B. E., (2003) Inorg. Chem., 42, p. 3891
Newton, M. D., (2003) Coord. Chem. Rev., 238, p. 167
Leontyev, I. V., Basilevsky, M. V., Newton, M. D., (2004) Theor. Chem. Acc., 111, p. 110
Prytkova, T. R., Kurnikov, I. V., Beraten, D. N., (2005) J. Phys. Chem. B, 109, p. 1618
Saveant, J. -M., (1987) J. Am. Chem. Soc., 109, p. 6788
German, E. D., Kutznetov, A. M., (1994) J. Phys. Chem., 98, p. 6120
Marcus, R. A., (1956) J. Chem. Phys., 24, p. 4966
Hush, N. S., (1958) J. Chem. Phys., 28, p. 962
Marcus, R. A., (1982) Faraday Discuss. Chem. Soc., 74, p. 7
Saveant, J. -M., Single electron transfer and nucleophilic substitution (2000) Advances in Physical Organic Chemistry, 35, p. 117. , Tidwell, T. T., Ed.
Frisch, M. J., Trucks, G. W., Schlegel, H. B., Scuseria, G. E., Robb, M. A., Cheeseman, J. R., Montgomery Jr., J. A., Pople, J. A., (2005) Gaussian 03 Development Version', Revision D. 02, , Gaussian Inc.: Pittsburgh, PA
Frisch, M. J., Pople, J. A., Binkley, J. S., (1984) J. Chem. Phys., 80, p. 3265
Cave, R. J., Newton, M. D., (1996) Chem. Phys. Lett., 249, p. 15
Donkers, R. L., Maran, F., Wayner, D. D. M., Workentin, M. S., (1999) J. Am. Chem. Soc., 121, p. 7239
Dissociative electron transfer in donor - Peptide - Acceptor systems: Results for kinetic parameters from a density functional/polarizable continuum model
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.
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.
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
Asha H, Green JA, Martinez-fernandez L, Esposito L, Improta R
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Improta R, Santoro F, Blancafort L
* Quantum Mechanical Studies on the Photophysics and the Photochemistry of Nucleic Acids and Nucleobases (405 visite)
Chem Rev (ISSN: 0009-2665), 2016; 116(6): 3540-3593.
Impact Factor: 47.928
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Zhang Y, de La Harpe K, Beckstead AA, Improta R, Kohler B
* UV-Induced Proton Transfer between DNA Strands (288 visite) (PDF 225 visite)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 0002-7863print), 2015 Jun 10; 137(22): 7059-7062.
Impact Factor: 13.038
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Calce E, Monfregola L, Saviano M, De Luca S
* HER2-mediated anticancer drug delivery: strategies to prepare targeting ligands highly specific for the receptor (532 visite)
Curr Med Chem (ISSN: 0929-8673, 1875-533x, 1875-533xelectronic), 2015 May 20; 22(21): 2525-2538.
Impact Factor: 3.455
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GrassoG, Satriano C, Milardi D
* A neglected modulator of insulin-degrading enzyme activity and conformation: The pH (361 visite)
Biophys Chem (ISSN: 0301-4622, 0301-4622linking), 2015; 203-204: 33-40.
Impact Factor: 2.363
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Mercurio FA, Di Natale C, Pirone L, Scognamiglio PL, Marasco D, Pedone EM, Saviano M, Leone M
* Peptide Fragments of Odin-Sam1: Conformational Analysis and Interaction Studies with EphA2-Sam (434 visite)
Chembiochem (ISSN: 1439-4227, 1439-7633, 1439-4227linking), 2015; 16(11): 1629-1636.
Impact Factor: 2.85
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Picone D, Donnarumma F, Ferraro G, Russo Krauss I, Fagagnini A, Gotte G, Merlino A
* Platinated oligomers of bovine pancreatic ribonuclease: Structure and stability (387 visite)
J Chem Res (ISSN: 0162-0134, 1873-3344, 0162-0134print), 2015; 146: 37-43.
Impact Factor: 3.205
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Huix-Rotllant M, Brazard J, Improta R, Burghardt I, Markovitsi D
* Stabilization of mixed frenkel-charge transfer excitons extended across both strands of guanine-cytosine DNA duplexes (307 visite)
J Phys Chem Lett (ISSN: 1948-7185, 1948-7185electronic, 1948-7185linking), 2015; 6(12): 2247-2251.
Impact Factor: 8.539
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Fahleson T, Kauczor J, Norman P, Santoro F, Improta R, Coriani S
* TD-DFT investigation of the magnetic circular dichroism spectra of some purine and pyrimidine bases of nucleic acids (287 visite)
J Phys Chem A (ISSN: 1089-5639, 1520-5215electronic), 2015; 119(21): 5476-5489.
Impact Factor: 2.883
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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 (314 visite)
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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Balasco N, Pirone L, Smaldone G, Di Gaetano S, Esposito L, Pedone E, Vitagliano L
* Molecular recognition of Cullin3 by KCTDs: Insights from experimental and computational investigations (327 visite)
Bba-Gen Subjects (ISSN: 0925-4439, 0006-3002, 1570-9639), 2014 Jul; 1844(7): 1289-1298.
Impact Factor: 4.882
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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 (234 visite)
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 (227 visite)
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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Diana D, Di Stasi R, De Rosa L, Isernia C, D'Andrea LD, Fattorusso R
* Structural investigation of the VEGF receptor interaction with a helical antagonist peptide (343 visite)
J Pept Sci (ISSN: 1075-2617, 1099-1387, 1075-2617print), 2013 Apr; 19(4): 214-219.
Impact Factor: 1.862
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Calce E, Monfregola L, Sandomenico A, Saviano M, De Luca S
* Fluorescence study for selecting specific ligands toward HER2 receptor: An example of receptor fragment approach (402 visite)
Eur J Med Chem (ISSN: 0223-5234, 1768-3254, 1768-3254electronic), 2013 Mar; 61: 116-121.
Impact Factor: 3.432
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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 (255 visite)
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2013 Mar; 19(11): 3762-3774.
Impact Factor: 5.696
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Merlino A, Fuchs MR, Pica A, Balsamo A, Dworkowski FSN, Pompidor G, Mazzarella L, Vergara A
* Selective X-ray-induced NO photodissociation in haemoglobin crystals: evidence from a Raman-assisted crystallographic study (285 visite)
Acta Crystallogr D Biol Crystallogr (ISSN: 0907-4449, 0907-4449linking), 2013 Jan; 69: 137-140.
Impact Factor: 7.232
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Merlino A, Fuchs MR, Pica A, Balsamo A, Dworkowski FSN, Pompidor G, Mazzarella L, Vergara A
* Selective X-Ray Induced No-Photodissociation In Hemoglobin Crystals: Evidence From A Raman Assisted-Crystallographic Study (270 visite)
Acta Cryst D 69, 2013; 1: 137-140.
Impact Factor: 0
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Cesarelli M, Bifulco P, Romano M, Fratini A, D'Addio G, Clemente F
* Spline interpolation to evaluate foveation parameters in Congenital Nystagmus recordings (166 visite)
2013 E Health And Bioengineering Conference, 2013; N/D: N/D-N/D.
Impact Factor: 0
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Santoro F, Improta R, Avila Ferrer FJ, Segado M, Lami A
* The interplay between neutral exciton and charge transfer states in single-strand polyadenine: A quantum dynamical investigation (378 visite)
Photochem Photobiol Sci (ISSN: 1474-905x), 2013; 12(8): 1527-1543.
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 (272 visite)
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2012 Dec 13; 116(49): 14261-14274.
Impact Factor: 3.607
Dettagli Esporta in BibTeX Esporta in EndNote
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 (319 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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Hua Y, Changenet-Barret P, Improta R, Vaya I, Gustavsson T, Kotlyar AB, Zikich D, Sket P, Plavec J, Markovitsi D
* Cation effect on the electronic excited states of guanine nanostructures studied by time-resolved fluorescence spectroscopy (363 visite)
J Phys Chem C (ISSN: 1932-7447), 2012 Jul 12; 116(27): 14682-14689.
Impact Factor: 4.814
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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 (217 visite)
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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Improta R, Barone V
* Interplay between "neutral" and "charge-transfer" excimers rules the excited state decay in adenine-rich polynucleotides (227 visite)
Angew Chem Int Ed (ISSN: 1433-7851, 1521-3773electronic), 2011 Dec 9; 50(50): 12016-12019.
Impact Factor: 13.455
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Malgieri G, Zaccaro L, Leone M, Bucci E, Esposito S, Baglivo I, Del Gatto A, Russo L, Scandurra R, Pedone PV, Fattorusso R, Isernia C
* Zinc to Cadmium Replacement in the A. thaliana SUPERMAN Cys(2)His(2) Zinc Finger Induces Structural Rearrangements of Typical DNA Base Determinant Positions (381 visite)
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 2011 Nov; 95(11): 801-810.
Impact Factor: 2.87
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Merlino A, Vergara A, Sica F, Aschi M, Amadei A, Di Nola A, Mazzarella L
* Free-Energy Profile for CO Binding to Separated Chains of Human and Trematomus newnesi Hemoglobin: Insights from Molecular Dynamics Simulations and Perturbed Matrix Method (278 visite)
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2010 May 27; 114(20): 7002-7008.
Impact Factor: 3.603
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Abbate M, Casella G, Fiore T, Grasso G, Pellerito C, Scopelliti M, Spinella A, Pellerito L
* Structural characterization of triorganotin(IV) complexes with sodium fusidate and DFT calculations (332 visite)
J Organomet Chem (ISSN: 0022-328x), 2010 May 1; 695(9): 1405-1413.
Impact Factor: 2.205
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Angeli C, Improta R, Santoro F
* On the controversial nature of the 1 B-1(u) and 2 B-1(u) states of trans-stilbene: The n-electron valence state perturbation theory approach (277 visite)
J Chem Phys (ISSN: 0021-9606, 0897-690online, 0021-9606printed), 2009 May 7; 130(17): N/D-N/D.
Impact Factor: 3.093
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Santoro F, Barone V, Improta R
* 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 (226 visite)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2009; 131(42): 15232-15245.
Impact Factor: 8.58
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Sinibaldi F, Fiorucci L, Patriarca A, Lauceri R, Ferri T, Coletta M, Santucci R
* Insights into cytochrome c-cardiolipin interaction. Role played by ionic strength (322 visite)
Biochemistry (ISSN: 0006-2960, 1520-4995, 1520-4995electronic), 2008 Jul 1; 47(26): 6928-6935.
Impact Factor: 3.379
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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 (255 visite)
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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Santoro F, Improta R, Lami A, Bloino J, Barone V
* Effective method to compute Franck-Condon integrals for optical spectra of large molecules in solution (244 visite)
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2007 Feb 28; 126(8): 084509-084509.
Impact Factor: 3.044
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Ronga L, Langella E, Palladino P, Marasco D, Tizzano B, Saviano M, Pedone C, Improta R, Ruvo M
* Does Tetracycline Bind Helix 2 Of Prion? An Integrated Spectroscopical And Computational Study Of The Interaction Between The Antibiotic And Alpha Helix 2 Human Prion Protein Fragments (435 visite)
Proteins (ISSN: 0887-3585, 1097-0134, 1097-0134electronic), 2007 Feb 15; 66(3): 707-715.
Impact Factor: 3.354
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Aloj L, Aurilio M, Rinaldi V, D'Ambrosio L, Tesauro D, Peitl PK, Maina T, Mansi R, Von Guggenberg E, Joosten L, Sosabowski JK, Breeman WA, De Blois E, Koelewijn S, Melis M, Waser B, Beetschen K, Reubi JC, De Jong M
* The EEE project (431 visite)
Proc Int Cosm Ray Conf Icrc Universidad Nacional Autonoma De Mexico, 2007; 5(HEPART2): 977-980.
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 (260 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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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 (294 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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Nuernberger P, Vogt G, Gerber G, Improta R, Santoro F
* Femtosecond study on the isomerization dynamics of NK88. I. Ground-state dynamics after photoexcitation (330 visite)
J Chem Phys (ISSN: 0021-9606, 0021-9606print, 0897-690online), 2006 Jul 28; 125(4): 44512-44544.
Impact Factor: 3.247
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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 (312 visite)
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, 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 (367 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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Bucci E, Vitagliano L, Barone R, Sorrentino S, D'Alessio G, Graziano G
* On the thermal stability of the two dimeric forms of ribonuclease (370 visite)
Biophys Chem (ISSN: 0301-4622, 0301-4622linking), 2005 Jul 1; 116(2): 89-95.
Impact Factor: 1.925
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Picone D, Di Fiore A, Ercole C, Franzese M, Sica F, Tomaselli S, Mazzarella L
* The role of the hinge loop in domain swapping - The special case of bovine seminal ribonuclease (347 visite)
Jbc Papers (ISSN: 0021-9258, 1083-351x, 0021-9258linking), 2005 Apr 8; 280(14): 13771-13778.
Impact Factor: 5.854
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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) (328 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, Antonello S, Formaggio F, Maran F, Rega N, Barone V
* Understanding Electron Transfer across Negatively-Charged Aib Oligopeptides (514 visite)
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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Clemente F, D'Avino E, Guaragno M, Menichetti A
* An on line technique to detect cardiac output variations and cardiovascular performances during abdominal aortic surgery (425 visite)
Journal Of Clinical Monitoring And Computing (ISSN: 1387-1307), 2004 Apr; 18(2): 81-87.
Impact Factor: 0.888
Dettagli Esporta in BibTeX Esporta in EndNote
Improta R, Barone V
* Interplay of electronic, environmental, and vibrational effects in determining the hyperfine coupling constants of organic free radicals (269 visite)
Chem Rev (ISSN: 0009-2665), 2004 Mar; 104(3): 1231-1253.
Impact Factor: 20.233
Dettagli Esporta in BibTeX Esporta in EndNote
Improta R, Barone V
* Assesing the reliability of density functional methods in the conformational study of polypeptides: The treatment of intraresidue nonbonding interactions (379 visite)
J Comput Chem (ISSN: 0192-8651, 1096-987xelectronic), 2004; 25(11): 1333-1341.
Impact Factor: 3.168
Dettagli Esporta in BibTeX Esporta in EndNote
Barone V, Formaggio F, Improta R, Polo F, Maran F
* Electron transfer to and conformational preferences of Aib oligo-peptides (343 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 (437 visite)
Chembiochem (ISSN: 1439-7633, 1439-4227, 1439-7633electronic), 2003 Nov 7; 4(11): 1176-1187.
Impact Factor: 3.992
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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 (325 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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Improta R, Kudin KN, Scuseria GE, Barone V
* Structure and magnetic properties of nitroxide molecular crystals by density functional calculations employing periodic boundary conditions (227 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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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 (471 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 (253 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 (403 visite)
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 2000; 56(1): 47-53.
Impact Factor: 2.405
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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 (376 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 (246 visite)
Anal Biochem (ISSN: 0003-2697, 1096-0309electronic), 1996 May 1; 236(2): 338-343.
Impact Factor: 2.017
Dettagli Esporta in BibTeX Esporta in EndNote
61 Records (55 escludendo Abstract e Conferenze).
Impact factor totale: 328.431 (312.715 escludendo Abstract e Conferenze).
Impact factor a 5 anni totale: 379.857 (364.31 escludendo Abstract e Conferenze).
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Asha H, Green JA, Martinez-fernandez L, Esposito L, Improta R
* Electronic Circular Dichroism Spectra of DNA Quadruple Helices Studied by Molecular Dynamics Simulations and Excitonic Calculations including Charge Transfer States (2 visite)
Molecules (ISSN: 1420-3049linking), 2021 Aug 7; 26(16): N/D-N/D.
Impact Factor: 4.411
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Wang X, Martínez-fernández L, Zhang Y, Zhang K, Improta R, Kohler B, Xu J, Chen J
* Solvent-Dependent Stabilization of a Charge Transfer State is the Key to Ultrafast Triplet State Formation in an Epigenetic DNA Nucleoside (9 visite)
Chemistry (ISSN: 0947-6539linking), 2021 Jul 26; 27(42): 10932-10940.
Impact Factor: 5.236
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Conti I, Martinez-fernandez L, Esposito L, Hofinger S, Nenov A, Garavelli M, Improta R
* Multiple Electronic and Structural Factors Control Cyclobutane Pyrimidine Dimer and 6-4 Thymine-Thymine Photodimerization in a DNA Duplex (294 visite)
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2017 Oct 26; 23(60): 15177-15188.
Impact Factor: 5.16
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Monti S, Cocozza S, Borrelli P, Straub S, Ladd ME, Salvatore M, Tedeschi E, Palma G
* MAVEN: An Algorithm for Multi-Parametric Automated Segmentation of Brain Veins from Gradient Echo Acquisitions (190 visite) (PDF 181 visite)
Ieee T Med Imaging (ISSN: 0278-0062), 2017; 36(5): 1054-1065.
Impact Factor: 6.131
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Avitabile C, D'Andrea LD, Saviano M, Olivieri M, Cimmino A, Romanelli A
* Binding studies of antimicrobial peptides to Escherichia coli cells (360 visite)
Biochem Bioph Res Co (ISSN: 0006-291x), 2016 Sep 09; 478(1): 149-153.
Impact Factor: 2.466
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Martinez-fernandez L, Zhang Y, De La Harpe K, Beckstead AA, Kohler B, Improta R
* Photoinduced long-lived charge transfer excited states in AT-DNA strands (146 visite)
Phys Chem Chem Phys (ISSN: 1463-9076, 1463-3907, 1463-9084electronic), 2016 Aug 21; 18(31): 21241-21245.
Impact Factor: 4.123
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Improta R, Santoro F, Blancafort L
* Quantum Mechanical Studies on the Photophysics and the Photochemistry of Nucleic Acids and Nucleobases (405 visite)
Chem Rev (ISSN: 0009-2665), 2016; 116(6): 3540-3593.
Impact Factor: 47.928
Dettagli Esporta in BibTeX Esporta in EndNote
Zhang Y, de La Harpe K, Beckstead AA, Improta R, Kohler B
* UV-Induced Proton Transfer between DNA Strands (288 visite) (PDF 225 visite)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 0002-7863print), 2015 Jun 10; 137(22): 7059-7062.
Impact Factor: 13.038
Dettagli Esporta in BibTeX Esporta in EndNote
Calce E, Monfregola L, Saviano M, De Luca S
* HER2-mediated anticancer drug delivery: strategies to prepare targeting ligands highly specific for the receptor (532 visite)
Curr Med Chem (ISSN: 0929-8673, 1875-533x, 1875-533xelectronic), 2015 May 20; 22(21): 2525-2538.
Impact Factor: 3.455
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GrassoG, Satriano C, Milardi D
* A neglected modulator of insulin-degrading enzyme activity and conformation: The pH (361 visite)
Biophys Chem (ISSN: 0301-4622, 0301-4622linking), 2015; 203-204: 33-40.
Impact Factor: 2.363
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Mercurio FA, Di Natale C, Pirone L, Scognamiglio PL, Marasco D, Pedone EM, Saviano M, Leone M
* Peptide Fragments of Odin-Sam1: Conformational Analysis and Interaction Studies with EphA2-Sam (434 visite)
Chembiochem (ISSN: 1439-4227, 1439-7633, 1439-4227linking), 2015; 16(11): 1629-1636.
Impact Factor: 2.85
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Picone D, Donnarumma F, Ferraro G, Russo Krauss I, Fagagnini A, Gotte G, Merlino A
* Platinated oligomers of bovine pancreatic ribonuclease: Structure and stability (387 visite)
J Chem Res (ISSN: 0162-0134, 1873-3344, 0162-0134print), 2015; 146: 37-43.
Impact Factor: 3.205
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Huix-Rotllant M, Brazard J, Improta R, Burghardt I, Markovitsi D
* Stabilization of mixed frenkel-charge transfer excitons extended across both strands of guanine-cytosine DNA duplexes (307 visite)
J Phys Chem Lett (ISSN: 1948-7185, 1948-7185electronic, 1948-7185linking), 2015; 6(12): 2247-2251.
Impact Factor: 8.539
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Fahleson T, Kauczor J, Norman P, Santoro F, Improta R, Coriani S
* TD-DFT investigation of the magnetic circular dichroism spectra of some purine and pyrimidine bases of nucleic acids (287 visite)
J Phys Chem A (ISSN: 1089-5639, 1520-5215electronic), 2015; 119(21): 5476-5489.
Impact Factor: 2.883
Dettagli Esporta in BibTeX Esporta in EndNote
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 (314 visite)
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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Balasco N, Pirone L, Smaldone G, Di Gaetano S, Esposito L, Pedone E, Vitagliano L
* Molecular recognition of Cullin3 by KCTDs: Insights from experimental and computational investigations (327 visite)
Bba-Gen Subjects (ISSN: 0925-4439, 0006-3002, 1570-9639), 2014 Jul; 1844(7): 1289-1298.
Impact Factor: 4.882
Dettagli Esporta in BibTeX Esporta in EndNote
Improta R
* Quantum mechanical calculations unveil the structure and properties of the absorbing and emitting excited electronic states of guanine quadruplex (234 visite)
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2014 Jun 23; 20(26): 8106-8115.
Impact Factor: 5.731
Dettagli Esporta in BibTeX Esporta in EndNote
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 (227 visite)
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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Diana D, Di Stasi R, De Rosa L, Isernia C, D'Andrea LD, Fattorusso R
* Structural investigation of the VEGF receptor interaction with a helical antagonist peptide (343 visite)
J Pept Sci (ISSN: 1075-2617, 1099-1387, 1075-2617print), 2013 Apr; 19(4): 214-219.
Impact Factor: 1.862
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Calce E, Monfregola L, Sandomenico A, Saviano M, De Luca S
* Fluorescence study for selecting specific ligands toward HER2 receptor: An example of receptor fragment approach (402 visite)
Eur J Med Chem (ISSN: 0223-5234, 1768-3254, 1768-3254electronic), 2013 Mar; 61: 116-121.
Impact Factor: 3.432
Dettagli Esporta in BibTeX Esporta in EndNote
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 (255 visite)
Chemistry (ISSN: 0947-6539, 1521-3765, 1521-3765electronic), 2013 Mar; 19(11): 3762-3774.
Impact Factor: 5.696
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Merlino A, Fuchs MR, Pica A, Balsamo A, Dworkowski FSN, Pompidor G, Mazzarella L, Vergara A
* Selective X-ray-induced NO photodissociation in haemoglobin crystals: evidence from a Raman-assisted crystallographic study (285 visite)
Acta Crystallogr D Biol Crystallogr (ISSN: 0907-4449, 0907-4449linking), 2013 Jan; 69: 137-140.
Impact Factor: 7.232
Dettagli Esporta in BibTeX Esporta in EndNote
Merlino A, Fuchs MR, Pica A, Balsamo A, Dworkowski FSN, Pompidor G, Mazzarella L, Vergara A
* Selective X-Ray Induced No-Photodissociation In Hemoglobin Crystals: Evidence From A Raman Assisted-Crystallographic Study (270 visite)
Acta Cryst D 69, 2013; 1: 137-140.
Impact Factor: 0
Dettagli Esporta in BibTeX Esporta in EndNote
Cesarelli M, Bifulco P, Romano M, Fratini A, D'Addio G, Clemente F
* Spline interpolation to evaluate foveation parameters in Congenital Nystagmus recordings (166 visite)
2013 E Health And Bioengineering Conference, 2013; N/D: N/D-N/D.
Impact Factor: 0
Dettagli Esporta in BibTeX Esporta in EndNote
Santoro F, Improta R, Avila Ferrer FJ, Segado M, Lami A
* The interplay between neutral exciton and charge transfer states in single-strand polyadenine: A quantum dynamical investigation (378 visite)
Photochem Photobiol Sci (ISSN: 1474-905x), 2013; 12(8): 1527-1543.
Impact Factor: 2.939
Dettagli Esporta in BibTeX Esporta in EndNote
Improta R
* Photophysics and photochemistry of thymine deoxy-dinucleotide in water: A PCM/TD-DFT quantum mechanical study (272 visite)
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2012 Dec 13; 116(49): 14261-14274.
Impact Factor: 3.607
Dettagli Esporta in BibTeX Esporta in EndNote
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 (319 visite)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2012 Sep 12; 134(36): 14834-14845.
Impact Factor: 10.677
Dettagli Esporta in BibTeX Esporta in EndNote
Hua Y, Changenet-Barret P, Improta R, Vaya I, Gustavsson T, Kotlyar AB, Zikich D, Sket P, Plavec J, Markovitsi D
* Cation effect on the electronic excited states of guanine nanostructures studied by time-resolved fluorescence spectroscopy (363 visite)
J Phys Chem C (ISSN: 1932-7447), 2012 Jul 12; 116(27): 14682-14689.
Impact Factor: 4.814
Dettagli Esporta in BibTeX Esporta in EndNote
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 (217 visite)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2011 Dec 14; 133(49): 19664-19667.
Impact Factor: 9.907
Dettagli Esporta in BibTeX Esporta in EndNote
Improta R, Barone V
* Interplay between "neutral" and "charge-transfer" excimers rules the excited state decay in adenine-rich polynucleotides (227 visite)
Angew Chem Int Ed (ISSN: 1433-7851, 1521-3773electronic), 2011 Dec 9; 50(50): 12016-12019.
Impact Factor: 13.455
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Malgieri G, Zaccaro L, Leone M, Bucci E, Esposito S, Baglivo I, Del Gatto A, Russo L, Scandurra R, Pedone PV, Fattorusso R, Isernia C
* Zinc to Cadmium Replacement in the A. thaliana SUPERMAN Cys(2)His(2) Zinc Finger Induces Structural Rearrangements of Typical DNA Base Determinant Positions (381 visite)
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 2011 Nov; 95(11): 801-810.
Impact Factor: 2.87
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Merlino A, Vergara A, Sica F, Aschi M, Amadei A, Di Nola A, Mazzarella L
* Free-Energy Profile for CO Binding to Separated Chains of Human and Trematomus newnesi Hemoglobin: Insights from Molecular Dynamics Simulations and Perturbed Matrix Method (278 visite)
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2010 May 27; 114(20): 7002-7008.
Impact Factor: 3.603
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Abbate M, Casella G, Fiore T, Grasso G, Pellerito C, Scopelliti M, Spinella A, Pellerito L
* Structural characterization of triorganotin(IV) complexes with sodium fusidate and DFT calculations (332 visite)
J Organomet Chem (ISSN: 0022-328x), 2010 May 1; 695(9): 1405-1413.
Impact Factor: 2.205
Dettagli Esporta in BibTeX Esporta in EndNote
Angeli C, Improta R, Santoro F
* On the controversial nature of the 1 B-1(u) and 2 B-1(u) states of trans-stilbene: The n-electron valence state perturbation theory approach (277 visite)
J Chem Phys (ISSN: 0021-9606, 0897-690online, 0021-9606printed), 2009 May 7; 130(17): N/D-N/D.
Impact Factor: 3.093
Dettagli Esporta in BibTeX Esporta in EndNote
Santoro F, Barone V, Improta R
* 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 (226 visite)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2009; 131(42): 15232-15245.
Impact Factor: 8.58
Dettagli Esporta in BibTeX Esporta in EndNote
Sinibaldi F, Fiorucci L, Patriarca A, Lauceri R, Ferri T, Coletta M, Santucci R
* Insights into cytochrome c-cardiolipin interaction. Role played by ionic strength (322 visite)
Biochemistry (ISSN: 0006-2960, 1520-4995, 1520-4995electronic), 2008 Jul 1; 47(26): 6928-6935.
Impact Factor: 3.379
Dettagli Esporta in BibTeX Esporta in EndNote
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 (255 visite)
J Comput Chem (ISSN: 0192-8651, 1096-987xelectronic, 0192-8651linking), 2008 Apr 30; 29(6): 957-964.
Impact Factor: 3.39
Dettagli Esporta in BibTeX Esporta in EndNote
Santoro F, Improta R, Lami A, Bloino J, Barone V
* Effective method to compute Franck-Condon integrals for optical spectra of large molecules in solution (244 visite)
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2007 Feb 28; 126(8): 084509-084509.
Impact Factor: 3.044
Dettagli Esporta in BibTeX Esporta in EndNote
Ronga L, Langella E, Palladino P, Marasco D, Tizzano B, Saviano M, Pedone C, Improta R, Ruvo M
* Does Tetracycline Bind Helix 2 Of Prion? An Integrated Spectroscopical And Computational Study Of The Interaction Between The Antibiotic And Alpha Helix 2 Human Prion Protein Fragments (435 visite)
Proteins (ISSN: 0887-3585, 1097-0134, 1097-0134electronic), 2007 Feb 15; 66(3): 707-715.
Impact Factor: 3.354
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Aloj L, Aurilio M, Rinaldi V, D'Ambrosio L, Tesauro D, Peitl PK, Maina T, Mansi R, Von Guggenberg E, Joosten L, Sosabowski JK, Breeman WA, De Blois E, Koelewijn S, Melis M, Waser B, Beetschen K, Reubi JC, De Jong M
* The EEE project (431 visite)
Proc Int Cosm Ray Conf Icrc Universidad Nacional Autonoma De Mexico, 2007; 5(HEPART2): 977-980.
Impact Factor: 0
Dettagli Esporta in BibTeX Esporta in EndNote
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 (260 visite)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2006 Dec 20; 128(50): 16312-16322.
Impact Factor: 7.696
Dettagli Esporta in BibTeX Esporta in EndNote
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 (294 visite)
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2006 Sep 7; 125(5): N/D-N/D.
Impact Factor: 3.166
Dettagli Esporta in BibTeX Esporta in EndNote
Nuernberger P, Vogt G, Gerber G, Improta R, Santoro F
* Femtosecond study on the isomerization dynamics of NK88. I. Ground-state dynamics after photoexcitation (330 visite)
J Chem Phys (ISSN: 0021-9606, 0021-9606print, 0897-690online), 2006 Jul 28; 125(4): 44512-44544.
Impact Factor: 3.247
Dettagli Esporta in BibTeX Esporta in EndNote
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 (312 visite)
J Chem Phys (ISSN: 0021-9606, 0897-690online), 2006 Jul 28; 125(4): 44512-44512.
Impact Factor: 3.166
Dettagli Esporta in BibTeX Esporta in EndNote
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 (367 visite)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2006 Jan 18; 128(2): 607-619.
Impact Factor: 7.696
Dettagli Esporta in BibTeX Esporta in EndNote
Bucci E, Vitagliano L, Barone R, Sorrentino S, D'Alessio G, Graziano G
* On the thermal stability of the two dimeric forms of ribonuclease (370 visite)
Biophys Chem (ISSN: 0301-4622, 0301-4622linking), 2005 Jul 1; 116(2): 89-95.
Impact Factor: 1.925
Dettagli Esporta in BibTeX Esporta in EndNote
Picone D, Di Fiore A, Ercole C, Franzese M, Sica F, Tomaselli S, Mazzarella L
* The role of the hinge loop in domain swapping - The special case of bovine seminal ribonuclease (347 visite)
Jbc Papers (ISSN: 0021-9258, 1083-351x, 0021-9258linking), 2005 Apr 8; 280(14): 13771-13778.
Impact Factor: 5.854
Dettagli Esporta in BibTeX Esporta in EndNote
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) (328 visite)
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 2005 Mar; 77(4): 205-211.
Impact Factor: 2.545
Dettagli Esporta in BibTeX Esporta in EndNote
Improta R, Antonello S, Formaggio F, Maran F, Rega N, Barone V
* Understanding Electron Transfer across Negatively-Charged Aib Oligopeptides (514 visite)
J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2005 Jan 20; 109(2): 1023-1033.
Impact Factor: 4.033
Dettagli Esporta in BibTeX Esporta in EndNote
Clemente F, D'Avino E, Guaragno M, Menichetti A
* An on line technique to detect cardiac output variations and cardiovascular performances during abdominal aortic surgery (425 visite)
Journal Of Clinical Monitoring And Computing (ISSN: 1387-1307), 2004 Apr; 18(2): 81-87.
Impact Factor: 0.888
Dettagli Esporta in BibTeX Esporta in EndNote
Improta R, Barone V
* Interplay of electronic, environmental, and vibrational effects in determining the hyperfine coupling constants of organic free radicals (269 visite)
Chem Rev (ISSN: 0009-2665), 2004 Mar; 104(3): 1231-1253.
Impact Factor: 20.233
Dettagli Esporta in BibTeX Esporta in EndNote
Improta R, Barone V
* Assesing the reliability of density functional methods in the conformational study of polypeptides: The treatment of intraresidue nonbonding interactions (379 visite)
J Comput Chem (ISSN: 0192-8651, 1096-987xelectronic), 2004; 25(11): 1333-1341.
Impact Factor: 3.168
Dettagli Esporta in BibTeX Esporta in EndNote
Barone V, Formaggio F, Improta R, Polo F, Maran F
* Electron transfer to and conformational preferences of Aib oligo-peptides (343 visite)
Proc Electrochem Soc, 2004; 10: 29-32.
Impact Factor: 0
Dettagli Esporta in BibTeX Esporta in EndNote
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 (437 visite)
Chembiochem (ISSN: 1439-7633, 1439-4227, 1439-7633electronic), 2003 Nov 7; 4(11): 1176-1187.
Impact Factor: 3.992
Dettagli Esporta in BibTeX Esporta in EndNote
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 (325 visite)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2002 Jul 3; 124(26): 7857-7865.
Impact Factor: 6.201
Dettagli Esporta in BibTeX Esporta in EndNote
Improta R, Kudin KN, Scuseria GE, Barone V
* Structure and magnetic properties of nitroxide molecular crystals by density functional calculations employing periodic boundary conditions (227 visite)
J Am Chem Soc (ISSN: 0002-7863, 0002-2786, 1520-5126), 2002 Jan 9; 124(1): 113-120.
Impact Factor: 6.201
Dettagli Esporta in BibTeX Esporta in EndNote
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 (471 visite)
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 2002; 66(6): 370-380.
Impact Factor: 2.372
Dettagli Esporta in BibTeX Esporta in EndNote
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 (253 visite)
J Phys Chem A (ISSN: 1089-5639, 1520-5215electronic), 2002; 106(44): 10700-10706.
Impact Factor: 2.765
Dettagli Esporta in BibTeX Esporta in EndNote
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 (403 visite)
Biopolymers (ISSN: 0006-3525, 0006-6352, 0006-3525print), 2000; 56(1): 47-53.
Impact Factor: 2.405
Dettagli Esporta in BibTeX Esporta in EndNote
Gallo P, Rossi F, Saviano M, Pedone C, Colonna G, Ragone R
Specific interaction between bovine cyclophilin A and synthetic analogues of cyclolinopeptide (376 visite)
Journal Of Biochemistry (ISSN: 0021-924x), 1998 Nov; 124(5): 880-885.
Impact Factor: 2.189
Dettagli Esporta in BibTeX Esporta in EndNote
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 (246 visite)
Anal Biochem (ISSN: 0003-2697, 1096-0309electronic), 1996 May 1; 236(2): 338-343.
Impact Factor: 2.017
Dettagli Esporta in BibTeX Esporta in EndNote
61 Records (55 escludendo Abstract e Conferenze).
Impact factor totale: 328.431 (312.715 escludendo Abstract e Conferenze).
Impact factor a 5 anni totale: 379.857 (364.31 escludendo Abstract e Conferenze).
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