M. A. M. Capozzi; F. Capitelli; A. Bottoni; M. Calvaresi; C. Cardellicchio, The Effect of the Fluorine Substitution on the Enantioselective Oxidation of Sulfides with Chiral Titanium Catalysts: A Combined Computational and Experimental Investigation, «CHEMCATCHEM», 2013, 5, pp. 210 - 219 [Scientific article]
M. Calvaresi; M. Stenta; M. Garavelli; P. Altoé; A. Bottoni, Computational Evidence for the Catalytic Mechanism of Human Glutathione S-Transferase A3-3: A QM/MM Investigation, «ACS CATALYSIS», 2012, 2, pp. 280 - 286 [Scientific article]
M. Bandini; A. Bottoni; M. Chiarucci; G. Cera; G.P. Miscione, Mechanistic Insights into Enantioselective Gold-Catalyzed Allylation
of Indoles with Alcohols: The Counterion Effect, «JOURNAL OF THE AMERICAN CHEMICAL SOCIETY», 2012, 134, pp. 20690 - 20700 [Scientific article]
G. P. Miscione; M. A. Carvajal; A. Bottoni, “Aromatic Carbon–Carbon Bond Cleavage Using Tungsten Complexes. A DFT Computational Study”, «ORGANOMETALLICS», 2011, 30, pp. 4924 - 4934 [Scientific article]
A. Bottoni; G. P. Miscione; M. Calvaresi, Computational evidence for the substrate-assisted catalytic mechanism of O-GlcNAcase. A DFT investigation, «PHYSICAL CHEMISTRY CHEMICAL PHYSICS», 2011, 13, pp. 9568 - 9577 [Scientific article]
O. Weingart; P. Altoè; M. Stenta; A. Bottoni; G. Orlandi; M. Garavelli, Product Formation in Rhodopsin by Fast Hydrogen Motions, «PHYSICAL CHEMISTRY CHEMICAL PHYSICS», 2011, 13, pp. 3645 - 3648 [Scientific article]
A. Bottoni; M. A.Carvajal; G.P. Miscione; J. J. Novoa, A Theoretical Investigation on the Oxidation States of Palladium Complexes and their Role in Carbonylation Reaction, «MOLECULAR PHYSICS», 2010, 108, pp. 1619 - 1640 [Scientific article]
M. Bandini; A. Bottoni; A. Eichholzer; G. P. Miscione;
M. Stenta, Asymmetric Phase-Transfer-Catalyzed Intramolecular N-Alkylation of
Indoles and Pyrroles: A Combined Experimental and Theoretical
Investigation, «CHEMISTRY-A EUROPEAN JOURNAL», 2010, 16, pp. 12426 - 14247 [Scientific article]
Stenta M.; Altoe P.; Dal Peraro M.; Garavelli M.; Bottoni A., Common catalytic features among cofactor independent racemases and epimerases: A computational perspective, in: ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, ACS, «ABSTRACTS OF PAPERS - AMERICAN CHEMICAL SOCIETY», 2010, 240, pp. 88-COMP - 88-COMP (atti di: 240th ACS National Meeting, Boston - MAUSA, 22 - 26 August 2010) [Abstract]
G. P. Miscione; M. Calvaresi; A. Bottoni, Computational Evidence for the Catalytic Mechanism of Caspase-7. A DFT Investigation, «JOURNAL OF PHYSICAL CHEMISTRY. B, CONDENSED MATTER, MATERIALS, SURFACES, INTERFACES & BIOPHYSICAL», 2010, 114, pp. 4637 - 4645 [Scientific article]
Stenta M.; Dal Peraro M.; Garavelli M.; Altoe P.; Di Domenico M.; Bottoni A., Shedding a new light on photolyases: Accurate molecular modeling as a tool for undestanding DNA repairing enzymes, in: ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, ACS, «ABSTRACTS OF PAPERS - AMERICAN CHEMICAL SOCIETY», 2010, 240, pp. 20-PHYS - 20-PHYS (atti di: 240th ACS National Meeting, Boston - MAUSA, 22 - 26 August 2010) [Abstract]
A. Bottoni; M. Calvaresi; V. Bertolasi; F. Capitelli; M. A. M. Capozzi; C. Cardellicchio; F. Naso, A Combined Theoretical and Experimental Investigation on the Enantioselective Oxidation of Aryl Benzyl Sulfides in the Presence of a Chiral Titanium Catalyst, «CHEMISTRY-A EUROPEAN JOURNAL», 2009, 15, pp. 13417 - 13426 [Scientific article]
M. Stenta; M. Calvaresi; P. Altoè; D. Spinelli; M. Garavelli; R. Galeazzi; A. Bottoni, Catalytic Mechanism of Diaminopimelate Epimerase: A QM/MM Investigation, «JOURNAL OF CHEMICAL THEORY AND COMPUTATION», 2009, 5, pp. 915 - 1930 [Scientific article]
M. Calvaresi; D. Balducci; A. Bottoni; G. Porzi, Conformational Analysis of Hexapseudopeptides Mimicking Reverse Turn Structures Induced by a Modified (S)-Proline. A Combined Spectroscopic and Molecular Dynamics Investigation. Part 4, «MOLECULAR PHYSICS», 2009, 107, pp. 653 - 663 [Scientific article]
P. Altoé; T. Climent; G. C. De Fusco; M. Stenta; A. Bottoni; L. Serrano-Andrés; M. Merchàn; G. Orlandi; M. Garavelli, Deciphering Intrinsic Deactivation/Isomerization Routes in a Phytochrome Chromophore Model, «JOURNAL OF PHYSICAL CHEMISTRY. B, CONDENSED MATTER, MATERIALS, SURFACES, INTERFACES & BIOPHYSICAL», 2009, 113, pp. 15067 - 15073 [Scientific article]
