Alessandra Magistrato
Alessandra Magistrato
Research Director, CNR-IOM at SISSA
Email verificata su - Home page
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Role of protein frame and solvent for the redox properties of azurin from Pseudomonas aeruginosa
M Cascella, A Magistrato, I Tavernelli, P Carloni, U Rothlisberger
Proceedings of the National Academy of Sciences 103 (52), 19641-19646, 2006
Bioinorganic chemistry of Parkinson’s disease: structural determinants for the copper-mediated amyloid formation of alpha-synuclein
A Binolfi, EE Rodriguez, D Valensin, N D’Amelio, E Ippoliti, G Obal, ...
Inorganic chemistry 49 (22), 10668-10679, 2010
Is the rigidity of SARS-CoV-2 spike receptor-binding motif the hallmark for its enhanced infectivity? Insights from all-atom simulations
A Spinello, A Saltalamacchia, A Magistrato
The journal of physical chemistry letters 11 (12), 4785-4790, 2020
Fighting cancer with transition metal complexes: from naked DNA to protein and chromatin targeting strategies
G Palermo, A Magistrato, T Riedel, T Von Erlach, CA Davey, PJ Dyson, ...
ChemMedChem 11 (12), 1199-1210, 2016
Interfacing proteins with graphitic nanomaterials: from spontaneous attraction to tailored assemblies
F De Leo, A Magistrato, D Bonifazi
Chemical Society Reviews 44 (19), 6916-6953, 2015
Copper− 1, 10-phenanthroline complexes binding to DNA: structural predictions from molecular simulations
A Robertazzi, AV Vargiu, A Magistrato, P Ruggerone, P Carloni, ...
The Journal of Physical Chemistry B 113 (31), 10881-10890, 2009
The hydrolysis mechanism of the anticancer ruthenium drugs NAMI-A and ICR investigated by DFT− PCM calculations
AV Vargiu, A Robertazzi, A Magistrato, P Ruggerone, P Carloni
The Journal of Physical Chemistry B 112 (14), 4401-4409, 2008
Modeling anticancer drug–DNA interactions via mixed QM/MM molecular dynamics simulations
K Spiegel, A Magistrato
Organic & biomolecular chemistry 4 (13), 2507-2517, 2006
QM/MM molecular dynamics studies of metal binding proteins
P Vidossich, A Magistrato
Biomolecules 4 (3), 616-645, 2014
Binding of novel azole-bridged dinuclear platinum (II) anticancer drugs to DNA: insights from hybrid QM/MM molecular dynamics simulations
A Magistrato, P Ruggerone, K Spiegel, P Carloni, J Reedijk
The Journal of Physical Chemistry B 110 (8), 3604-3613, 2006
Hybrid QM/MM Car-Parrinello simulations of catalytic and enzymatic reactions
MC Colombo, M Zumstein, J VandeVondele, M Sulpizi, K Spiegel, ...
Chimia 56 (1-2), 13-13, 2002
Who activates the nucleophile in ribozyme catalysis? An answer from the splicing mechanism of group II introns
L Casalino, G Palermo, U Rothlisberger, A Magistrato
Journal of the American Chemical Society 138 (33), 10374-10377, 2016
Functionalized Fe‐filled multiwalled carbon nanotubes as multifunctional scaffolds for magnetization of cancer cells
R Marega, F De Leo, F Pineux, J Sgrignani, A Magistrato, AD Naik, ...
Advanced Functional Materials 23 (25), 3173-3184, 2013
Common mechanistic features among metallo-β-lactamases: a computational study of Aeromonas hydrophila CphA enzyme
F Simona, A Magistrato, M Dal Peraro, A Cavalli, AJ Vila, P Carloni
Journal of biological chemistry 284 (41), 28164-28171, 2009
Dissociation of minor groove binders from DNA: insights from metadynamics simulations
AV Vargiu, P Ruggerone, A Magistrato, P Carloni
Nucleic acids research 36 (18), 5910-5921, 2008
A computational assay of estrogen receptor α antagonists reveals the key common structural traits of drugs effectively fighting refractory breast cancers
M Pavlin, A Spinello, M Pennati, N Zaffaroni, S Gobbi, A Bisi, G Colombo, ...
Scientific reports 8 (1), 649, 2018
All-atom simulations disentangle the functional dynamics underlying gene maturation in the intron lariat spliceosome
L Casalino, G Palermo, A Spinello, U Rothlisberger, A Magistrato
Proceedings of the National Academy of Sciences 115 (26), 6584-6589, 2018
Influence of the membrane lipophilic environment on the structure and on the substrate access/egress routes of the human aromatase enzyme. A computational study
J Sgrignani, A Magistrato
Journal of chemical information and modeling 52 (6), 1595-1606, 2012
Isolation of a highly persistent diphosphanyl radical: the phosphorus analogue of a hydrazyl
S Loss, A Magistrato, L Cataldo, S Hoffmann, M Geoffroy, U Röthlisberger, ...
Angewandte Chemie International Edition 40 (4), 723-726, 2001
Nitrogen fixation by a molybdenum catalyst mimicking the function of the nitrogenase enzyme: A critical evaluation of DFT and solvent effects
A Magistrato, A Robertazzi, P Carloni
Journal of Chemical Theory and Computation 3 (5), 1708-1720, 2007
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