| Supercomputer-based ensemble docking drug discovery pipeline with application to COVID-19 A Acharya, R Agarwal, MB Baker, J Baudry, D Bhowmik, S Boehm, ... Journal of chemical information and modeling 60 (12), 5832-5852, 2020 | 180 | 2020 |
| Dynamical fingerprints for probing individual relaxation processes in biomolecular dynamics with simulations and kinetic experiments F Noé, S Doose, I Daidone, M Löllmann, M Sauer, JD Chodera, JC Smith Proceedings of the National Academy of Sciences 108 (12), 4822, 2011 | 145 | 2011 |
| Essential dynamics: foundation and applications I Daidone, A Amadei Wiley Interdisciplinary Reviews: Computational Molecular Science 2 (5), 762-770, 2012 | 138 | 2012 |
| β‐Hairpin conformation of fibrillogenic peptides: Structure and α‐β transition mechanism revealed by molecular dynamics simulations I Daidone, F Simona, D Roccatano, RA Broglia, G Tiana, G Colombo, ... Proteins: Structure, Function, and Bioinformatics 57 (1), 198-204, 2004 | 113 | 2004 |
| Molecular dynamics simulation of sperm whale myoglobin: effects of mutations and trapped CO on the structure and dynamics of cavities C Bossa, A Amadei, I Daidone, M Anselmi, B Vallone, M Brunori, ... Biophysical journal 89 (1), 465-474, 2005 | 110 | 2005 |
| Molecular dynamics simulation of protein folding by essential dynamics sampling: folding landscape of horse heart cytochrome c I Daidone, A Amadei, D Roccatano, A Di Nola Biophysical journal 85 (5), 2865-2871, 2003 | 93 | 2003 |
| Subdiffusion in peptides originates from the fractal-like structure of configuration space T Neusius, I Daidone, IM Sokolov, JC Smith Physical review letters 100 (18), 188103, 2008 | 84 | 2008 |
| Dehydration-driven solvent exposure of hydrophobic surfaces as a driving force in peptide folding I Daidone, MB Ulmschneider, A Di Nola, A Amadei, JC Smith Proceedings of the National Academy of Sciences 104 (39), 15230-15235, 2007 | 83 | 2007 |
| The Reversible Opening of Water Channels in Cytochrome c Modulates the Heme Iron Reduction Potential CA Bortolotti, A Amadei, M Aschi, M Borsari, S Corni, M Sola, I Daidone Journal of the American Chemical Society 134 (33), 13670-13678, 2012 | 82 | 2012 |
| Hydrogen-bond driven loop-closure kinetics in unfolded polypeptide chains I Daidone, H Neuweiler, S Doose, M Sauer, JC Smith PLoS computational biology 6 (1), e1000645, 2010 | 68 | 2010 |
| Inhibitor binding influences the protonation states of histidines in SARS-CoV-2 main protease A Pavlova, DL Lynch, I Daidone, L Zanetti-Polzi, MD Smith, C Chipot, ... Chemical science 12 (4), 1513-1527, 2021 | 64 | 2021 |
| Thermodynamic and kinetic characterization of a β‐hairpin peptide in solution: an extended phase space sampling by molecular dynamics simulations in explicit water I Daidone, A Amadei, A Di Nola Proteins: Structure, Function, and Bioinformatics 59 (3), 510-518, 2005 | 58 | 2005 |
| Molecular dynamics simulation of the aggregation of the core‐recognition motif of the islet amyloid polypeptide in explicit water G Colombo, I Daidone, E Gazit, A Amadei, A Di Nola Proteins: Structure, Function, and Bioinformatics 59 (3), 519-527, 2005 | 57 | 2005 |
| Extending the perturbed matrix method beyond the dipolar approximation: comparison of different levels of theory L Zanetti-Polzi, S Del Galdo, I Daidone, M D'Abramo, V Barone, M Aschi, ... Physical Chemistry Chemical Physics 20 (37), 24369-24378, 2018 | 55 | 2018 |
| Selective excitation of native fluctuations during thermal unfolding simulations: horse heart cytochrome c as a case study D Roccatano, I Daidone, MA Ceruso, C Bossa, A Di Nola Biophysical journal 84 (3), 1876-1883, 2003 | 54 | 2003 |
| Tip-enhanced infrared difference-nanospectroscopy of the proton pump activity of bacteriorhodopsin in single purple membrane patches V Giliberti, R Polito, E Ritter, M Broser, P Hegemann, L Puskar, U Schade, ... Nano letters 19 (5), 3104-3114, 2019 | 52 | 2019 |
| Theoretical characterization of α-helix and β-hairpin folding kinetics I Daidone, M D'Abramo, A Di Nola, A Amadei Journal of the American Chemical Society 127 (42), 14825-14832, 2005 | 48 | 2005 |
| Charge-based interactions between peptides observed as the dominant force for association in aqueous solution SE McLain, AK Soper, I Daidone, JC Smith, A Watts Angew. Chem., Int. Ed 47 (47), 9059-9062, 2008 | 47 | 2008 |
| Surface packing determines the redox potential shift of cytochrome c adsorbed on gold L Zanetti-Polzi, I Daidone, CA Bortolotti, S Corni Journal of the American Chemical Society 136 (37), 12929-12937, 2014 | 46 | 2014 |
| Theoretical modeling of the absorption spectrum of aqueous riboflavin L Zanetti-Polzi, M Aschi, I Daidone, A Amadei Chemical Physics Letters 669, 119-124, 2017 | 45 | 2017 |
Laura Zanetti PolziCenter S3, CNR Institute of Nanoscience, ItalyVerified email at nano.cnr.it