| 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 | 180 | 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 | 167 | 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 | 165 | 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 | 126 | 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 | 105 | 2015 |
| Modeling anticancer drug–DNA interactions via mixed QM/MM molecular dynamics simulations K Spiegel, A Magistrato Organic & biomolecular chemistry 4 (13), 2507-2517, 2006 | 101 | 2006 |
| 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 | 100 | 2008 |
| QM/MM molecular dynamics studies of metal binding proteins P Vidossich, A Magistrato Biomolecules 4 (3), 616-645, 2014 | 99 | 2014 |
| 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 | 98 | 2009 |
| 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 | 87 | 2006 |
| 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 | 84 | 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 | 83 | 2013 |
| 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 | 82 | 2002 |
| 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 | 76 | 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 | 76 | 2008 |
| 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 | 75 | 2018 |
| 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 | 74 | 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 | 68 | 2012 |
| Development of Site-Specific Mg2+–RNA Force Field Parameters: A Dream or Reality? Guidelines from Combined Molecular Dynamics and Quantum Mechanics … L Casalino, G Palermo, N Abdurakhmonova, U Rothlisberger, ... Journal of chemical theory and computation 13 (1), 340-352, 2017 | 66 | 2017 |
| Molecular basis for endocrine disruption by pesticides targeting aromatase and estrogen receptor C Zhang, T Schilirò, M Gea, S Bianchi, A Spinello, A Magistrato, G Gilardi, ... International Journal of Environmental Research and Public Health 17 (16), 5664, 2020 | 63 | 2020 |
Paolo CarloniForschungszentrum JülichVerifisert e-postadresse på fz-juelich.de