Articles with public access mandates - Isabella DaidoneLearn more
Not available anywhere: 19
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
Mandates: Government of Italy
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
Mandates: Government of Italy
Common folding mechanism of a β-hairpin peptide via non-native turn formation revealed by unbiased molecular dynamics simulations
L Thukral, JC Smith, I Daidone
Journal of the American Chemical Society 131 (50), 18147-18152, 2009
Mandates: German Research Foundation
Unambiguous assignment of reduction potentials in diheme cytochromes
I Daidone, L Paltrinieri, A Amadei, G Battistuzzi, M Sola, M Borsari, ...
The Journal of Physical Chemistry B 118 (27), 7554-7560, 2014
Mandates: Government of Italy
How the reorganization free energy affects the reduction potential of structurally homologous cytochromes
I Daidone, A Amadei, F Zaccanti, M Borsari, CA Bortolotti
The Journal of Physical Chemistry Letters 5 (9), 1534-1540, 2014
Mandates: Government of Italy
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
Mandates: Government of Italy
Tyrosine absorption spectroscopy: Backbone protonation effects on the side chain electronic properties
S Del Galdo, G Mancini, I Daidone, L Zanetti Polzi, A Amadei, V Barone
Journal of Computational Chemistry 39 (22), 1747-1756, 2018
Mandates: European Commission
Modeling amino-acid side chain infrared spectra: The case of carboxylic residues
SMV Pinto, N Tasinato, V Barone, A Amadei, L Zanetti-Polzi, I Daidone
Physical Chemistry Chemical Physics 22 (5), 3008-3016, 2020
Mandates: Government of Italy
Fully Atomistic Multiscale Approach for pKa Prediction
L Zanetti-Polzi, I Daidone, A Amadei
The Journal of Physical Chemistry B 124 (23), 4712-4722, 2020
Mandates: Government of Italy
Simulation of the amide I infrared spectrum in photoinduced peptide folding/unfolding transitions
L Zanetti-Polzi, M Aschi, A Amadei, I Daidone
The Journal of Physical Chemistry B 117 (41), 12383-12390, 2013
Mandates: Government of Italy
Monitoring the folding kinetics of a β-hairpin by time-resolved IR spectroscopy in silico
I Daidone, L Thukral, JC Smith, A Amadei
The Journal of Physical Chemistry B 119 (14), 4849-4856, 2015
Mandates: US Department of Energy, Government of Italy
Evidence of a thermodynamic ramp for hole hopping to protect a redox enzyme from oxidative damage
L Zanetti-Polzi, I Daidone, S Corni
The Journal of Physical Chemistry Letters 10 (7), 1450-1456, 2019
Mandates: Government of Italy
β-structure within the denatured state of the helical protein domain bbl
L Thukral, S Schwarze, I Daidone, H Neuweiler
Journal of Molecular Biology 427 (19), 3166-3176, 2015
Mandates: German Research Foundation, Department of Science & Technology, India
Evidence for a high pKa of an aspartic acid residue in the active site of CALB by a fully atomistic multiscale approach
M Capone, L Zanetti-Polzi, I Leonzi, N Spreti, I Daidone
Journal of Biomolecular Structure and Dynamics 41 (11), 4949-4956, 2023
Mandates: Government of Italy
High density water clusters observed at high concentrations of the macromolecular crowder PEG400
S Del Galdo, M Chiarini, C Casieri, I Daidone
Journal of Molecular Liquids 357, 119038, 2022
Mandates: Government of Italy
A computational insight into the relationship between side chain IR line shapes and local environment in fibril-like structures
S Pinto, N Tasinato, V Barone, L Zanetti-Polzi, I Daidone
The Journal of Chemical Physics 154 (8), 2021
Mandates: Government of Italy
Theoretical-computational characterization of the temperature-dependent folding thermodynamics of a β-hairpin peptide
I Daidone, L Zanetti-Polzi, L Thukral, EM Alekozai, A Amadei
Chemical Physics Letters 659, 247-251, 2016
Mandates: Government of Italy
Cooperative protein–solvent tuning of proton transfer energetics: carbonic anhydrase as a case study
L Zanetti-Polzi, M Aschi, I Daidone
Physical Chemistry Chemical Physics 22 (35), 19975-19981, 2020
Mandates: Government of Italy
Computational investigation of the electron transfer complex between neuroglobin and cytochrome c
L Zanetti Polzi, G Battistuzzi, M Borsari, M Pignataro, L Paltrinieri, ...
Supramolecular Chemistry 29 (11), 846-852, 2017
Mandates: Government of Italy
Available somewhere: 30
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
Mandates: US National Science Foundation, US Department of Energy, US National …
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