| 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 | 165 | 2010 |
| Water at hydrophobic interfaces delays proton surface-to-bulk transfer and provides a pathway for lateral proton diffusion C Zhang, DG Knyazev, YA Vereshaga, E Ippoliti, TH Nguyen, P Carloni, ... Proceedings of the National Academy of Sciences 109 (25), 9744-9749, 2012 | 127 | 2012 |
| Towards quantum superpositions of a mirror: an exact open systems analysis A Bassi, E Ippoliti, SL Adler Physical review letters 94 (3), 030401, 2005 | 88 | 2005 |
| On the energy increase in space-collapse models A Bassi, E Ippoliti, B Vacchini Journal of Physics A: Mathematical and General 38 (37), 8017, 2005 | 72 | 2005 |
| A self-activated mechanism for nucleic acid polymerization catalyzed by DNA/RNA polymerases V Genna, P Vidossich, E Ippoliti, P Carloni, M De Vivo Journal of the American Chemical Society 138 (44), 14592-14598, 2016 | 69 | 2016 |
| Extreme scalability of DFT-Based QM/MM MD simulations using MiMiC V Bolnykh, JMH Olsen, S Meloni, MP Bircher, E Ippoliti, P Carloni, ... Journal of chemical theory and computation 15 (10), 5601-5613, 2019 | 47 | 2019 |
| Structure and dynamics of oligonucleotides in the gas phase A Arcella, J Dreyer, E Ippoliti, I Ivani, G Portella, V Gabelica, P Carloni, ... Angewandte Chemie International Edition 54 (2), 467-471, 2015 | 46 | 2015 |
| MiMiC: a novel framework for multiscale modeling in computational chemistry JMH Olsen, V Bolnykh, S Meloni, E Ippoliti, MP Bircher, P Carloni, ... Journal of chemical theory and computation 15 (6), 3810-3823, 2019 | 44 | 2019 |
| Platination of the copper transporter ATP7A involved in anticancer drug resistance V Calandrini, F Arnesano, A Galliani, TH Nguyen, E Ippoliti, P Carloni, ... Dalton transactions 43 (31), 12085-12094, 2014 | 43 | 2014 |
| Geometric phase for open quantum systems and stochastic unravelings A Bassi, E Ippoliti Physical Review A 73 (6), 062104, 2006 | 42 | 2006 |
| Towards quantum superpositions of a mirror: an exact open systems analysis—calculational details SL Adler, A Bassi, E Ippoliti Journal of Physics A: Mathematical and General 38 (12), 2715, 2005 | 41 | 2005 |
| Proton Dynamics in Protein Mass Spectrometry J Li, W Lyu, G Rossetti, A Konijnenberg, A Natalello, E Ippoliti, M Orozco, ... The Journal of Physical Chemistry Letters 8 (6), 1105-1112, 2017 | 40 | 2017 |
| Structural determinants of cisplatin and transplatin binding to the Met-rich motif of Ctr1: A computational spectroscopy approach TH Nguyen, F Arnesano, S Scintilla, G Rossetti, E Ippoliti, P Carloni, ... Journal of chemical theory and computation 8 (8), 2912-2920, 2012 | 37 | 2012 |
| Conformational fluctuations of UreG, an intrinsically disordered enzyme F Musiani, E Ippoliti, C Micheletti, P Carloni, S Ciurli Biochemistry 52 (17), 2949-2954, 2013 | 36 | 2013 |
| Molecular basis of CLC antiporter inhibition by fluoride MG Chiariello, V Bolnykh, E Ippoliti, S Meloni, JMH Olsen, T Beck, ... Journal of the American Chemical Society 142 (16), 7254-7258, 2020 | 29 | 2020 |
| Counterion redistribution upon binding of a Tat-protein mimic to HIV-1 TAR RNA TN Do, E Ippoliti, P Carloni, G Varani, M Parrinello Journal of chemical theory and computation 8 (2), 688-694, 2012 | 28 | 2012 |
| Machine learning of allosteric effects: the analysis of ligand-induced dynamics to predict functional effects in TRAP1 M Ferraro, E Moroni, E Ippoliti, S Rinaldi, C Sanchez-Martin, A Rasola, ... The Journal of Physical Chemistry B 125 (1), 101-114, 2020 | 25 | 2020 |
| Post-translational regulation of CYP450s metabolism as revealed by all-atoms simulations of the aromatase enzyme I Ritacco, A Spinello, E Ippoliti, A Magistrato Journal of chemical information and modeling 59 (6), 2930-2940, 2019 | 25 | 2019 |
| Drug Design in the Exascale Era: A Perspective from Massively Parallel QM/MM Simulations B Raghavan, M Paulikat, K Ahmad, L Callea, A Rizzi, E Ippoliti, ... Journal of Chemical Information and Modeling 63 (12), 3647-3658, 2023 | 24 | 2023 |
| All-Atom Simulations Disclose How Cytochrome Reductase Reshapes the Substrate Access/Egress Routes of Its Partner CYP450s I Ritacco, A Saltalamacchia, A Spinello, E Ippoliti, A Magistrato The Journal of Physical Chemistry Letters 11 (4), 1189-1193, 2020 | 21 | 2020 |
