| 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 | 157 | 2020 |
| Calcitonin forms oligomeric pore-like structures in lipid membranes M Diociaiuti, LZ Polzi, L Valvo, F Malchiodi-Albedi, C Bombelli, ... Biophysical journal 91 (6), 2275-2281, 2006 | 62 | 2006 |
| 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 | 60 | 2021 |
| 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 | 52 | 2018 |
| 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 | 47 | 2019 |
| 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 | 44 | 2017 |
| On the origin of IR spectral changes upon protein folding I Daidone, M Aschi, L Zanetti-Polzi, A Di Nola, A Amadei Chemical Physics Letters 488 (4-6), 213-218, 2010 | 35 | 2010 |
| A few key residues determine the high redox potential shift in azurin mutants L Zanetti-Polzi, CA Bortolotti, I Daidone, M Aschi, A Amadei, S Corni Organic & Biomolecular Chemistry 13 (45), 11003-11013, 2015 | 34 | 2015 |
| New insight into the IR-spectra/structure relationship in amyloid fibrils: a theoretical study on a prion peptide L Zanetti Polzi, A Amadei, M Aschi, I Daidone Journal of the American Chemical Society 133 (30), 11414-11417, 2011 | 31 | 2011 |
| Interpretation of experimental Soret bands of porphyrins in flexible covalent cages and in their related Ag (I) fixed complexes L Zanetti-Polzi, A Amadei, R Djemili, S Durot, L Schoepff, V Heitz, ... The Journal of Physical Chemistry C 123 (20), 13094-13103, 2019 | 29 | 2019 |
| Modeling quantum vibrational excitations in condensed-phase molecular systems A Amadei, I Daidone, L Zanetti-Polzi, M Aschi Theoretical Chemistry Accounts 129, 31-43, 2011 | 27 | 2011 |
| Tuning proton transfer thermodynamics in SARS-CoV-2 main protease: implications for catalysis and inhibitor design L Zanetti-Polzi, MD Smith, C Chipot, JC Gumbart, DL Lynch, A Pavlova, ... The journal of physical chemistry letters 12 (17), 4195-4202, 2021 | 26 | 2021 |
| Alternative electron-transfer channels ensure ultrafast deactivation of light-induced excited states in Riboflavin binding protein L Zanetti-Polzi, M Aschi, A Amadei, I Daidone The Journal of Physical Chemistry Letters 8 (14), 3321-3327, 2017 | 25 | 2017 |
| Structure of the lipodepsipeptide syringomycin E in phospholipids and sodium dodecylsulphate micelle studied by circular dichroism, NMR spectroscopy and molecular dynamics M Anselmi, T Eliseo, L Zanetti-Polzi, MR Fullone, V Fogliano, A Di Nola, ... Biochimica et Biophysica Acta (BBA)-Biomembranes 1808 (9), 2102-2110, 2011 | 25 | 2011 |
| Computational evidence support the hypothesis of neuroglobin also acting as an electron transfer species L Paltrinieri, G Di Rocco, G Battistuzzi, M Borsari, M Sola, A Ranieri, ... JBIC Journal of Biological Inorganic Chemistry 22, 615-623, 2017 | 24 | 2017 |
| Hydration shell of antifreeze proteins: unveiling the role of non-ice-binding surfaces L Zanetti-Polzi, AD Biswas, S Del Galdo, V Barone, I Daidone The Journal of Physical Chemistry B 123 (30), 6474-6480, 2019 | 23 | 2019 |
| Extending the essential dynamics analysis to investigate molecular properties: application to the redox potential of proteins L Zanetti-Polzi, S Corni, I Daidone, A Amadei Physical Chemistry Chemical Physics 18 (27), 18450-18459, 2016 | 21 | 2016 |
| A quantitative connection of experimental and simulated folding landscapes by vibrational spectroscopy CM Davis, L Zanetti-Polzi, M Gruebele, A Amadei, RB Dyer, I Daidone Chemical Science 9 (48), 9002-9011, 2018 | 19 | 2018 |
| A theoretical reappraisal of polylysine in the investigation of secondary structure sensitivity of infrared spectra L Zanetti Polzi, I Daidone, A Amadei The Journal of Physical Chemistry B 116 (10), 3353-3360, 2012 | 19 | 2012 |
