Sfoglia per Autore
The hydrolysis mechanism of the anticancer ruthenium drugs NAMI-A and ICR investigated by DFT-PCM calculations
2008-01-01 Vargiu, A. V.; Robertazzi, A.; Magistrato, A.; Ruggerone, P.; Carloni, P.
Dissociation of minor groove binders from DNA: insights from metadynamics simulations
2008-01-01 Vargiu, A. V.; Ruggerone, P; Magistrato, Alessandra; Carloni, P.
Parameterization of azole-bridged dinuclear platinum anticancer drugs via a QM/MM force matching procedure
2008-01-01 Spiegel, K; Magistrato, Alessandra; Maurer, P; Rothlisberger, U; Carloni, P; Reedijk, J; Klein, Ml
Common mechanistic features among metallo-beta-lactamases: a computational study of Aeromonas hydrophila CphA enzyme
2009-01-01 Simona, F; Magistrato, Alessandra; DAL PERARO, M; Cavalli, A; Vila, Aj; Carloni, P.
Copper-1,10-phenanthroline complexes binding to DNA: structural predictions from molecular simulations
2009-01-01 Robertazzi, A; Vargiu, Av; Magistrato, Alessandra; Ruggerone, P; Carloni, P; DE HOOG, P; Reedijk, J.
Synthesis, photophysical, electrochemical, and electrochemiluminescent properties of 5,15-bis(9-anthracenyl)porphyrin derivatives
2009-01-01 Sooambar, C.; Troiani, V.; Bruno, C.; Marcaccio, M.; Paolucci, F.; Listorti, A.; Belbakra, A.; Armaroli, N.; Magistrato, A.; De Zorzi, R.; Geremia, S.; Bonifazi, D.
A density functional theory (DFT) study on gas-phase proton transfer reactions of derivatized and underivatized peptide ions generated by matrix-assisted laser desorption ionization
2009-01-01 Brancia, F. L.; Stener, M.; Magistrato, A.
Computational Study of the DNA-Binding Protein Helicobacter pylori NikR: The Role of Ni2+
2010-01-01 Musiani, F; Bertosa, B; Magistrato, Alessandra; Zambelli, B; Turano, P; Losasso, V; Micheletti, Cristian; Ciurli, S; Carloni, Paolo
Huntingtin: Stability and Interaction with Molecular Partner from Computational Biophysics Studies
2010-01-01 Rossetti, Giulia; Magistrato, Alessandra; Pastore, Annalisa; Angeli, Suzanne; Shao, Jieya; Diamond, Marc I.; Carloni, Paolo
Hydrogen Bonding Cooperativity in polyQ beta-Sheets from First Principle Calculations
2010-01-01 Rossetti, G; Magistrato, Alessandra; Pastore, A; Carloni, P.
First Principles DFT Studies of Metal-Based Biological and Biomimetic Systems
2010-01-01 Robertazzi, A.; Magistrato, Alessandra; Dal Peraro, M; Carloni, P.
Bioinorganic Chemistry of Parkinson's Disease: Structural Determinants for the Copper-Mediated Amyloid Formation of Alpha-Synuclein
2010-01-01 Binolfi, A; Rodriguez, Ee; Valensin, D; D'Amelio, N; Ippoliti, E; Obal, G; Duran, R; Magistrato, Alessandra; Pritsch, O; Zweckstetter, M; Valensin, G; Carloni, P; Quintanar, L; Griesinger, C; Fernandez, Co
Theoretical Studies of Homogeneous Catalysts Mimicking Nitrogenase
2011-01-01 Sgrignani, J; Franco, D; Magistrato, Alessandra
Molecular mechanism of Huntinton’s disease : a computational perspective
2012-01-01 Rossetti, G; Magistrato, Alessandra
Influence of the membrane lipophilic environment on the structure and on the substrate access/egress routes of the human aromatase enzyme. A computational study
2012-01-01 Sgrignani, J; Magistrato, Alessandra
The Structural Role of Mg2+ Ions in a Class I RNA Polymerase Ribozyme. A Molecular Simulation Study
2012-01-01 Sgrignani, J; Magistrato, Alessandra
Detecting DNA Mismatches with Metallo-Insertors: A Molecular Simulation Study
2012-01-01 Vargiu, A; Magistrato, Alessandra
On the active site of mononuclear B1 metallo β-lactamases: a computational study
2012-01-01 Sgrignani, J; Magistrato, Alessandra; Dal Peraro, M; Vila, Aj; Carloni, P; Pierattelli, R.
First-Principles Modeling of Biological Systems and Structure-Based Drug-Design
2013-01-01 Sgrignani, J; Magistrato, Alessandra
Sodium-Galactose Transporter: first steps of transport mechanism investigated by molecular dynamics
2013-01-01 Bisha, I; Laio, A; Magistrato, A; Giorgetti, A; Sgrignani, J
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