Orlando Crescenzi
e-mail: orlando.crescenzi AT unina.it
affiliation: Università di Napoli Federico II
research area(s): Computational Biology
Course:
Computational Biology and Bioinformatics
University/Istitution: Università di Napoli Federico II
University/Istitution: Università di Napoli Federico II
Orlando Crescenzi graduated in Chemistry cum laude at the Univ. of Naples in 1987; his thesis received the “Laonigro” award from the Italian Chemical Society (SCI).
In 1990 he was appointed Researcher in Organic Chemistry at the Univ. of Naples Federico II.
In 1992 he spent a period at the “Institut für Organische Chemie und Biochemie” of the Univ. of Bonn.
From 1995 to 1997 he was at the “Scripps Research Institute” (San Diego), where he worked on the structural determination of biomacromolecules by means of multinuclear multidimensional nuclear magnetic resonance (NMR) techniques; in connection with these studies, he also spent a period at the Univ. of Nagoya.
After his return to Italy, these biostructural studies have been pursued in a series of spectroscopic and conformational investigations on several medium-size proteins.
O.C. is currently involved in the application of classical and quantum-mechanical simulation methods for the accurate structural and dynamic description of organic and biomolecular systems; in this context he has spent several research leaves at the “Ecole Nationale Supérieure de Chemie de Paris”.
He has been scientific coordinator of a research Unit in a PRIN project funded by MIUR (2003-2005), and is at present national Coordinator of the PRIN project “Hydrodynamic fluids to control the release of inhibitors on surface-bound enzymes: new approaches to screening”.
Since 2009 he coordinates the “Virtual Integrated Laboratory for Large-scale Applications in a Geographically distributed Environment” (VILLAGE), a Reference Centre of the INSTM Interuniversity Consortium.
O.C. is Vice-Director of the “Paolo Corradini” Department of Chemistry, Univ. of Naples Federico II; associated with the ICTP-CNR Institute; scientific coordinator of a project of the CNR Molecular Design Department.
He has been a member of the Organizing Committee of several Meetings (2001: EMBO workshop on NMR and molecular recognition; 2009: XXIII National Congress of SCI; 2010: Taste and food acceptance: chemistry and molecular biology of sweet, bitter and umami tastes).
He is at present member of the Steering Committee of the Theoretical and Computational Chemistry Division of SCI; member of the Management Committee of the COST Action “CODECS: COnvergent Distributed Environment for Computational Spectroscopy”.
His teaching has included courses in Organic Chemistry, Molecular Spectroscopy, Optical Spectroscopies, Physical Chemistry, Elements of Computational Modelling, Physical Chemistry and Molecular Mechanics.
O.C. is at present Associate Professor of Physical Chemistry at the Univ. of Naples Federico II. In 2010 he qualified for the position of Full Professor of Physical Chemistry.
He is author of over 70 papers in international journals (over 1250 citation; h-index = 19).
In 1990 he was appointed Researcher in Organic Chemistry at the Univ. of Naples Federico II.
In 1992 he spent a period at the “Institut für Organische Chemie und Biochemie” of the Univ. of Bonn.
From 1995 to 1997 he was at the “Scripps Research Institute” (San Diego), where he worked on the structural determination of biomacromolecules by means of multinuclear multidimensional nuclear magnetic resonance (NMR) techniques; in connection with these studies, he also spent a period at the Univ. of Nagoya.
After his return to Italy, these biostructural studies have been pursued in a series of spectroscopic and conformational investigations on several medium-size proteins.
O.C. is currently involved in the application of classical and quantum-mechanical simulation methods for the accurate structural and dynamic description of organic and biomolecular systems; in this context he has spent several research leaves at the “Ecole Nationale Supérieure de Chemie de Paris”.
He has been scientific coordinator of a research Unit in a PRIN project funded by MIUR (2003-2005), and is at present national Coordinator of the PRIN project “Hydrodynamic fluids to control the release of inhibitors on surface-bound enzymes: new approaches to screening”.
Since 2009 he coordinates the “Virtual Integrated Laboratory for Large-scale Applications in a Geographically distributed Environment” (VILLAGE), a Reference Centre of the INSTM Interuniversity Consortium.
O.C. is Vice-Director of the “Paolo Corradini” Department of Chemistry, Univ. of Naples Federico II; associated with the ICTP-CNR Institute; scientific coordinator of a project of the CNR Molecular Design Department.
He has been a member of the Organizing Committee of several Meetings (2001: EMBO workshop on NMR and molecular recognition; 2009: XXIII National Congress of SCI; 2010: Taste and food acceptance: chemistry and molecular biology of sweet, bitter and umami tastes).
He is at present member of the Steering Committee of the Theoretical and Computational Chemistry Division of SCI; member of the Management Committee of the COST Action “CODECS: COnvergent Distributed Environment for Computational Spectroscopy”.
His teaching has included courses in Organic Chemistry, Molecular Spectroscopy, Optical Spectroscopies, Physical Chemistry, Elements of Computational Modelling, Physical Chemistry and Molecular Mechanics.
O.C. is at present Associate Professor of Physical Chemistry at the Univ. of Naples Federico II. In 2010 he qualified for the position of Full Professor of Physical Chemistry.
He is author of over 70 papers in international journals (over 1250 citation; h-index = 19).
Within the general area of biostructural investigations, the research activity has covered several different topics, and has included both experimental and theoretical approaches.
The initial research interests were centred on the structural determination of organic natural products. In the course of a stay in Germany, dopamines specifically labelled with 13C were synthesized and employed to probe the chemical structure of the resulting polyphenolic polymers with the aid of heteronuclear NMR techniques. Interest in the structural applications of NMR was strengthened in the course of a collaboration with Professor P. A. Temussi (Univ. of Naples Federico II) on the conformational analysis of small flexible peptides (especially opioid-like peptides), which involved two-dimensional NMR spectroscopy to collect structural restraints, and simulated annealing/restrained molecular dynamics for structure determination.
During a two years’ stay at the “Scripps Research Institute” (San Diego), research expanded towards the structural determination of biomacromolecules by means of multinuclear multidimensional NMR techniques. Interest was also devoted to the characterization of chemical exchange / segmental flexibility, which was approached by the measurement of heteronuclear relaxation parameters, coupled with appropriate theoretical models for the dynamical behaviour.
Back in Italy, these studies were pursued in a series of spectroscopic and conformational investigations on several medium-size proteins. Among these, it is worthwhile mentioning monellin, an unusual plant protein endowed with an intense sweet taste; the monomer of bovine seminal ribonuclease, an enzyme that exists in vivo as a homodimer with two different quaternary structures; a chemosensory protein from the desert locust Schistocerca gregaria; and a metallothionein from the Antarctic fish Notothenia coriiceps.
In parallel to experimental NMR spectroscopy work, a series of theoretical and computational studies, performed in collaboration with the research group led by Professor V. Barone (Scuola Normale Superiore, Pisa; formerly Univ. of Naples Federico II), have been aimed at the application of classical and quantum-mechanical simulation methods for the accurate structural and dynamic description of organic and biomolecular systems, ranging from simple organic molecules and free radicals of biological relevance, to large biomolecules like prion protein, collagen triple helix, and some ribonucleases.
Another research topic where theoretical approaches and spectroscopy converge is represented the ab initio computation of spectroscopic parameters (NMR, EPR, UV) for medium-to-large organic and biological molecules in complex environments: approaches combining classical or ab initio molecular dynamics with DFT parameter computations.
The initial research interests were centred on the structural determination of organic natural products. In the course of a stay in Germany, dopamines specifically labelled with 13C were synthesized and employed to probe the chemical structure of the resulting polyphenolic polymers with the aid of heteronuclear NMR techniques. Interest in the structural applications of NMR was strengthened in the course of a collaboration with Professor P. A. Temussi (Univ. of Naples Federico II) on the conformational analysis of small flexible peptides (especially opioid-like peptides), which involved two-dimensional NMR spectroscopy to collect structural restraints, and simulated annealing/restrained molecular dynamics for structure determination.
During a two years’ stay at the “Scripps Research Institute” (San Diego), research expanded towards the structural determination of biomacromolecules by means of multinuclear multidimensional NMR techniques. Interest was also devoted to the characterization of chemical exchange / segmental flexibility, which was approached by the measurement of heteronuclear relaxation parameters, coupled with appropriate theoretical models for the dynamical behaviour.
Back in Italy, these studies were pursued in a series of spectroscopic and conformational investigations on several medium-size proteins. Among these, it is worthwhile mentioning monellin, an unusual plant protein endowed with an intense sweet taste; the monomer of bovine seminal ribonuclease, an enzyme that exists in vivo as a homodimer with two different quaternary structures; a chemosensory protein from the desert locust Schistocerca gregaria; and a metallothionein from the Antarctic fish Notothenia coriiceps.
In parallel to experimental NMR spectroscopy work, a series of theoretical and computational studies, performed in collaboration with the research group led by Professor V. Barone (Scuola Normale Superiore, Pisa; formerly Univ. of Naples Federico II), have been aimed at the application of classical and quantum-mechanical simulation methods for the accurate structural and dynamic description of organic and biomolecular systems, ranging from simple organic molecules and free radicals of biological relevance, to large biomolecules like prion protein, collagen triple helix, and some ribonucleases.
Another research topic where theoretical approaches and spectroscopy converge is represented the ab initio computation of spectroscopic parameters (NMR, EPR, UV) for medium-to-large organic and biological molecules in complex environments: approaches combining classical or ab initio molecular dynamics with DFT parameter computations.
L. Capelli, O. Crescenzi, P. Manini, A. Pezzella, V. Barone, M. d’Ischia (2011) p -Electron Manipulation of the 5,6-Dihydroxyindole/Quinone System by 3-Alkynylation: Mild Acid-Mediated Entry to (Cross)-Conjugated Scaffolds and Paradigms for Medium-Tunable Chromophores. Journal of Organic Chemistry 76:4457-4466
E. Stendardo, A. Pedone, P. Cimino, M. C. Menziani, O. Crescenzi, V. Barone (2010) Extension of the AMBER force-field for the study of large nitroxides in condensed phases: an ab initio parameterization. Physical Chemistry Chemical Physics 12:11697-11709
M. Arzillo, A. Pezzella, O. Crescenzi, A. Napolitano, E. J. Land, V. Barone, M. d’Ischia (2010) Cyclic Structural Motifs in 5,6-Dihydroxyindole Polymerization Uncovered: Biomimetic Modular Buildup of a Unique Five-Membered Macrocycle. Organic Letters 12:3250-3253
A. Pezzella, L. Panzella, O. Crescenzi, A. Napolitano, S. Navaratnam, R. Edge, E. J. Land, V. Barone, M. d’Ischia (2009) Lack of Visible Chromophore Development in the Pulse Radiolysis Oxidation of 5,6-Dihydroxyindole-2-carboxylic Acid Oligomers: DFT Investigation and Implications for Eumelanin Absorption Properties. Journal of Organic Chemistry 74:3727-3734
P. Manini, L. Capelli, M. Arzillo, O. Crescenzi, A. Napolitano, V. Barone, M. d’Ischia (2008) Chemistry of nitrated lipids: remarkable instability of 9-nitrolinoleic acid in neutral aqueous medium and a novel nitronitrate ester product by concurrent autooxidation/nitric oxide-release pathways. Journal of Organic Chemistry 73:7517-7525
M. Della Greca, M. R. Iesce, L. Previtera, M. Rubino, V. Barone, O. Crescenzi (2008) Phototransformation of the drug trazodone in aqueous solution. Journal of Photochemistry and Photobiology, A: Chemistry 199:353-357
J. Bloino, M. Biczysko, O. Crescenzi, V. Barone (2008) Integrated computational approach to vibrationally resolved electronic spectra: anisole as a test case. Journal of Chemical Physics 128:244105/1-15
M. d’Ischia, O. Crescenzi, A. Pezzella, M. Arzillo, L. Panzella, A. Napolitano, V. Barone (2008) Structural effects on the electronic absorption properties of 5,6-dihydroxyindole oligomers: the potential of an integrated experimental and DFT approach to model eumelanin optical properties. Photochemistry and Photobiology 84:600-607
M. Di Valentin, S. Ceola, G. Agostini, G. M. Giacometti, A. Angerhofer, O. Crescenzi, V. Barone, D. Carbonera (2008) Pulse ENDOR and density functional theory on the peridinin triplet state involved in the photo-protective mechanism in the peridinin-chlorophyll a-protein from Amphidinium carterae. Biochimica et Biophysica Acta, Bioenergetics 1777:295-307
E. Stendardo, A. Pedone, P. Cimino, M. C. Menziani, O. Crescenzi, V. Barone (2010) Extension of the AMBER force-field for the study of large nitroxides in condensed phases: an ab initio parameterization. Physical Chemistry Chemical Physics 12:11697-11709
M. Arzillo, A. Pezzella, O. Crescenzi, A. Napolitano, E. J. Land, V. Barone, M. d’Ischia (2010) Cyclic Structural Motifs in 5,6-Dihydroxyindole Polymerization Uncovered: Biomimetic Modular Buildup of a Unique Five-Membered Macrocycle. Organic Letters 12:3250-3253
A. Pezzella, L. Panzella, O. Crescenzi, A. Napolitano, S. Navaratnam, R. Edge, E. J. Land, V. Barone, M. d’Ischia (2009) Lack of Visible Chromophore Development in the Pulse Radiolysis Oxidation of 5,6-Dihydroxyindole-2-carboxylic Acid Oligomers: DFT Investigation and Implications for Eumelanin Absorption Properties. Journal of Organic Chemistry 74:3727-3734
P. Manini, L. Capelli, M. Arzillo, O. Crescenzi, A. Napolitano, V. Barone, M. d’Ischia (2008) Chemistry of nitrated lipids: remarkable instability of 9-nitrolinoleic acid in neutral aqueous medium and a novel nitronitrate ester product by concurrent autooxidation/nitric oxide-release pathways. Journal of Organic Chemistry 73:7517-7525
M. Della Greca, M. R. Iesce, L. Previtera, M. Rubino, V. Barone, O. Crescenzi (2008) Phototransformation of the drug trazodone in aqueous solution. Journal of Photochemistry and Photobiology, A: Chemistry 199:353-357
J. Bloino, M. Biczysko, O. Crescenzi, V. Barone (2008) Integrated computational approach to vibrationally resolved electronic spectra: anisole as a test case. Journal of Chemical Physics 128:244105/1-15
M. d’Ischia, O. Crescenzi, A. Pezzella, M. Arzillo, L. Panzella, A. Napolitano, V. Barone (2008) Structural effects on the electronic absorption properties of 5,6-dihydroxyindole oligomers: the potential of an integrated experimental and DFT approach to model eumelanin optical properties. Photochemistry and Photobiology 84:600-607
M. Di Valentin, S. Ceola, G. Agostini, G. M. Giacometti, A. Angerhofer, O. Crescenzi, V. Barone, D. Carbonera (2008) Pulse ENDOR and density functional theory on the peridinin triplet state involved in the photo-protective mechanism in the peridinin-chlorophyll a-protein from Amphidinium carterae. Biochimica et Biophysica Acta, Bioenergetics 1777:295-307
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