DAIDONE, ISABELLA
DAIDONE, ISABELLA
Dipartimento di Scienze fisiche e chimiche
Thermodynamic Evolution of a Metamorphic Protein: A Theoretical-Computational Study of Human Lymphotactin
2023-01-01 Zanetti-Polzi, L.; Daidone, I.; Iacobucci, C.; Amadei, A.
Alternative Fast and Slow Primary Charge‐Separation Pathways in Photosystem II
2023-01-01 Capone, Matteo; Sirohiwal, Abhishek; Aschi, Massimiliano; Pantazis, Dimitrios A.; Daidone, Isabella
Plasmon-enhanced circular dichroism spectroscopy of chiral drug solutions
2023-01-01 Venturi, M.; Adhikary, R.; Sahoo, A.; Ferrante, C.; Daidone, I.; Di Stasio, F.; Toma, A.; Tani, F.; Altug, H.; Mecozzi, A.; Aschi, M.; Marini, A.
Low- and high-density forms of liquid water revealed by a new medium-range order descriptor
2022-01-01 Faccio, C.; Benzi, M.; Zanetti-Polzi, L.; Daidone, I.
Photophysical and Computational Insights into Ag(I) Complexation of Porphyrinic Covalent Cages Equipped with Triazoles-Incorporating Linkers
2022-01-01 Sanchez-Resa, D.; Daidone, I.; Djemili, R.; Adrouche, S.; Durot, S.; Heitz, V.; Zanetti-Polzi, L.; Ventura, B.
High density water clusters observed at high concentrations of the macromolecular crowder PEG400
2022-01-01 Del Galdo, Sara; Chiarini, Marco; CASIERI RUSSO, Cinzia; Daidone, Isabella
A general statistical mechanical model for fluid system thermodynamics: Application to sub- and super-critical water
2022-01-01 Zanetti-Polzi, L.; Daidone, I.; Amadei, A.
Hit Expansion of a Noncovalent SARS-CoV-2 Main Protease Inhibitor
2022-01-01 Glaser, J.; Sedova, A.; Galanie, S.; Kneller, D. W.; Davidson, R. B.; Maradzike, E.; Del Galdo, S.; Labbe, A.; Hsu, D. J.; Agarwal, R.; Bykov, D.; Tharrington, A.; Parks, J. M.; Smith, D. M. A.; Daidone, I.; Coates, L.; Kovalevsky, A.; Smith, J. C.
Evidence for a high pK a of an aspartic acid residue in the active site of CALB by a fully atomistic multiscale approach
2022-01-01 Capone, M.; Zanetti-Polzi, L.; Leonzi, I.; Spreti, N.; Daidone, I.
Low, high and very-high density forms of liquid water revealed by a medium-range order descriptor
2021-01-01 Faccio, Chiara; Benzi, Michele; Zanetti-Polzi, Laura; Daidone, Isabella
Inhibitor binding influences the protonation states of histidines in SARS-CoV-2 main protease
2021-01-01 Pavlova, A.; Lynch, D. L.; Daidone, I.; Zanetti-Polzi, L.; Smith, M. D.; Chipot, C.; Kneller, D. W.; Kovalevsky, A.; Coates, L.; Golosov, A. A.; Dickson, C. J.; Velez-Vega, C.; Duca, J. S.; Vermaas, J. V.; Pang, Y. T.; Acharya, A.; Parks, J. M.; Smith, J. C.; Gumbart, J. C.
A computational insight into the relationship between side chain IR line shapes and local environment in fibril-like structures
2021-01-01 Pinto, S. M. V.; Tasinato, N.; Barone, V.; Zanetti-Polzi, L.; Daidone, I.
Tuning proton transfer thermodynamics in SARS-CoV-2 main protease: Implications for catalysis and inhibitor design
2021-01-01 Zanetti-Polzi, L.; Smith, M. D.; Chipot, C.; Gumbart, J. C.; Lynch, D. L.; Pavlova, A.; Smith, J. C.; Daidone, I.
High Water Density at Non-Ice-Binding Surfaces Contributes to the Hyperactivity of Antifreeze Proteins
2021-01-01 Biswas, A. D.; Barone, V.; Daidone, I.
Segregation on the nanoscale coupled to liquid water polyamorphism in supercooled aqueous ionic-liquid solution
2021-01-01 Zanetti-Polzi, L.; Amadei, A.; Daidone, I.
Length-scale dependence of protein hydration-shell density
2020-01-01 Biswas, A. D.; Barone, V.; Amadei, A.; Daidone, I.
Fully Atomistic Multiscale Approach for pKa Prediction
2020-01-01 Zanetti-Polzi, L.; Daidone, I.; Amadei, A.
Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19
2020-01-01 Acharya, A.; Agarwal, R.; Baker, M. B.; Baudry, J.; Bhowmik, D.; Boehm, S.; Byler, K. G.; Chen, S. Y.; Coates, L.; Cooper, C. J.; Demerdash, O.; Daidone, I.; Eblen, J. D.; Ellingson, S.; Forli, S.; Glaser, J.; Gumbart, J. C.; Gunnels, J.; Hernandez, O.; Irle, S.; Kneller, D. W.; Kovalevsky, A.; Larkin, J.; Lawrence, T. J.; Legrand, S.; Liu, S. -H.; Mitchell, J. C.; Park, G.; Parks, J. M.; Pavlova, A.; Petridis, L.; Poole, D.; Pouchard, L.; Ramanathan, A.; Rogers, D. M.; Santos-Martins, D.; Scheinberg, A.; Sedova, A.; Shen, Y.; Smith, J. C.; Smith, M. D.; Soto, C.; Tsaris, A.; Thavappiragasam, M.; Tillack, A. F.; Vermaas, J. V.; Vuong, V. Q.; Yin, J.; Yoo, S.; Zahran, M.; Zanetti-Polzi, L.
Allosteric Control of Naphthalene Diimide Encapsulation and Electron Transfer in Porphyrin Containers: Photophysical Studies and Molecular Dynamics Simulation
2020-01-01 Zanetti-Polzi, L.; Djemili, R.; Durot, S.; Heitz, V.; Daidone, I.; Ventura, B.
Modeling amino-acid side chain infrared spectra: The case of carboxylic residues
2020-01-01 Vieira Pinto, S. M.; Tasinato, N.; Barone, V.; Amadei, A.; Zanetti-Polzi, L.; Daidone, I.
| Titolo | Data di pubblicazione | Autore(i) | File |
|---|---|---|---|
| Thermodynamic Evolution of a Metamorphic Protein: A Theoretical-Computational Study of Human Lymphotactin | 1-gen-2023 | Zanetti-Polzi, L.; Daidone, I.; Iacobucci, C.; Amadei, A. | |
| Alternative Fast and Slow Primary Charge‐Separation Pathways in Photosystem II | 1-gen-2023 | Capone, Matteo; Sirohiwal, Abhishek; Aschi, Massimiliano; Pantazis, Dimitrios A.; Daidone, Isabella | |
| Plasmon-enhanced circular dichroism spectroscopy of chiral drug solutions | 1-gen-2023 | Venturi, M.; Adhikary, R.; Sahoo, A.; Ferrante, C.; Daidone, I.; Di Stasio, F.; Toma, A.; Tani, F.; Altug, H.; Mecozzi, A.; Aschi, M.; Marini, A. | |
| Low- and high-density forms of liquid water revealed by a new medium-range order descriptor | 1-gen-2022 | Faccio, C.; Benzi, M.; Zanetti-Polzi, L.; Daidone, I. | |
| Photophysical and Computational Insights into Ag(I) Complexation of Porphyrinic Covalent Cages Equipped with Triazoles-Incorporating Linkers | 1-gen-2022 | Sanchez-Resa, D.; Daidone, I.; Djemili, R.; Adrouche, S.; Durot, S.; Heitz, V.; Zanetti-Polzi, L.; Ventura, B. | |
| High density water clusters observed at high concentrations of the macromolecular crowder PEG400 | 1-gen-2022 | Del Galdo, Sara; Chiarini, Marco; CASIERI RUSSO, Cinzia; Daidone, Isabella | |
| A general statistical mechanical model for fluid system thermodynamics: Application to sub- and super-critical water | 1-gen-2022 | Zanetti-Polzi, L.; Daidone, I.; Amadei, A. | |
| Hit Expansion of a Noncovalent SARS-CoV-2 Main Protease Inhibitor | 1-gen-2022 | Glaser, J.; Sedova, A.; Galanie, S.; Kneller, D. W.; Davidson, R. B.; Maradzike, E.; Del Galdo, S.; Labbe, A.; Hsu, D. J.; Agarwal, R.; Bykov, D.; Tharrington, A.; Parks, J. M.; Smith, D. M. A.; Daidone, I.; Coates, L.; Kovalevsky, A.; Smith, J. C. | |
| Evidence for a high pK a of an aspartic acid residue in the active site of CALB by a fully atomistic multiscale approach | 1-gen-2022 | Capone, M.; Zanetti-Polzi, L.; Leonzi, I.; Spreti, N.; Daidone, I. | |
| Low, high and very-high density forms of liquid water revealed by a medium-range order descriptor | 1-gen-2021 | Faccio, Chiara; Benzi, Michele; Zanetti-Polzi, Laura; Daidone, Isabella | |
| Inhibitor binding influences the protonation states of histidines in SARS-CoV-2 main protease | 1-gen-2021 | Pavlova, A.; Lynch, D. L.; Daidone, I.; Zanetti-Polzi, L.; Smith, M. D.; Chipot, C.; Kneller, D. W.; Kovalevsky, A.; Coates, L.; Golosov, A. A.; Dickson, C. J.; Velez-Vega, C.; Duca, J. S.; Vermaas, J. V.; Pang, Y. T.; Acharya, A.; Parks, J. M.; Smith, J. C.; Gumbart, J. C. | |
| A computational insight into the relationship between side chain IR line shapes and local environment in fibril-like structures | 1-gen-2021 | Pinto, S. M. V.; Tasinato, N.; Barone, V.; Zanetti-Polzi, L.; Daidone, I. | |
| Tuning proton transfer thermodynamics in SARS-CoV-2 main protease: Implications for catalysis and inhibitor design | 1-gen-2021 | Zanetti-Polzi, L.; Smith, M. D.; Chipot, C.; Gumbart, J. C.; Lynch, D. L.; Pavlova, A.; Smith, J. C.; Daidone, I. | |
| High Water Density at Non-Ice-Binding Surfaces Contributes to the Hyperactivity of Antifreeze Proteins | 1-gen-2021 | Biswas, A. D.; Barone, V.; Daidone, I. | |
| Segregation on the nanoscale coupled to liquid water polyamorphism in supercooled aqueous ionic-liquid solution | 1-gen-2021 | Zanetti-Polzi, L.; Amadei, A.; Daidone, I. | |
| Length-scale dependence of protein hydration-shell density | 1-gen-2020 | Biswas, A. D.; Barone, V.; Amadei, A.; Daidone, I. | |
| Fully Atomistic Multiscale Approach for pKa Prediction | 1-gen-2020 | Zanetti-Polzi, L.; Daidone, I.; Amadei, A. | |
| Supercomputer-Based Ensemble Docking Drug Discovery Pipeline with Application to Covid-19 | 1-gen-2020 | Acharya, A.; Agarwal, R.; Baker, M. B.; Baudry, J.; Bhowmik, D.; Boehm, S.; Byler, K. G.; Chen, S. Y.; Coates, L.; Cooper, C. J.; Demerdash, O.; Daidone, I.; Eblen, J. D.; Ellingson, S.; Forli, S.; Glaser, J.; Gumbart, J. C.; Gunnels, J.; Hernandez, O.; Irle, S.; Kneller, D. W.; Kovalevsky, A.; Larkin, J.; Lawrence, T. J.; Legrand, S.; Liu, S. -H.; Mitchell, J. C.; Park, G.; Parks, J. M.; Pavlova, A.; Petridis, L.; Poole, D.; Pouchard, L.; Ramanathan, A.; Rogers, D. M.; Santos-Martins, D.; Scheinberg, A.; Sedova, A.; Shen, Y.; Smith, J. C.; Smith, M. D.; Soto, C.; Tsaris, A.; Thavappiragasam, M.; Tillack, A. F.; Vermaas, J. V.; Vuong, V. Q.; Yin, J.; Yoo, S.; Zahran, M.; Zanetti-Polzi, L. | |
| Allosteric Control of Naphthalene Diimide Encapsulation and Electron Transfer in Porphyrin Containers: Photophysical Studies and Molecular Dynamics Simulation | 1-gen-2020 | Zanetti-Polzi, L.; Djemili, R.; Durot, S.; Heitz, V.; Daidone, I.; Ventura, B. | |
| Modeling amino-acid side chain infrared spectra: The case of carboxylic residues | 1-gen-2020 | Vieira Pinto, S. M.; Tasinato, N.; Barone, V.; Amadei, A.; Zanetti-Polzi, L.; Daidone, I. |