Sfoglia per Autore
Theoretical and experimental studies on the interaction of biphenyl ligands with human and murine PD-L1: Up-to-date clues for drug design
2023 Donati, Greta; D'Amore, Vincenzo Maria; Russomanno, Pasquale; Cerofolini, Linda; Amato, Jussara; Marzano, Simona; Salobehaj, Maria; Rizzo, Domenico; Assoni, Giulia; Carotenuto, Alfonso; La Pietra, Valeria; Arosio, Daniela; Seneci, Pierfausto; Fragai, Marco; Brancaccio, Diego; Di Leva, Francesco Saverio; Marinelli, Luciana
HuR modulation counteracts lipopolysaccharide response in murine macrophages
2023 Bonomo, Isabelle; Assoni, Giulia; La Pietra, Valeria; Canarutto, Giulia; Facen, Elisa; Donati, Greta; Zucal, Chiara; Genovese, Silvia; Micaelli, Mariachiara; Pérez-Ràfols, Anna; Robbiati, Sergio; Kontoyannis, Dimitris L; De Matteo, Marilenia; Fragai, Marco; Seneci, Pierfausto; Marinelli, Luciana; Arosio, Daniela; Piazza, Silvano; Provenzani, Alessandro
A combined approach of structure‐based virtual screening and NMR to interrupt the PD‐1/PD‐L1 axis: Biphenyl‐benzimidazole containing compounds as novel PD‐L1 inhibitors
2023 Donati, Greta; Viviano, Monica; D'Amore, Vincenzo Maria; Cipriano, Alessandra; Diakogiannaki, Isidora; Amato, Jussara; Tomassi, Stefano; Brancaccio, Diego; Russomanno, Pasquale; Di Leva, Francesco Saverio; Arosio, Daniela; Seneci, Pierfausto; Taliani, Sabrina; Magiera‐mularz, Katarzyna; Musielak, Bogdan; Skalniak, Lukasz; Holak, Tad A.; Castellano, Sabrina; La Pietra, Valeria; Marinelli, Luciana
Molecular View on the iRGD Peptide Binding Mechanism: Implications for Integrin Activity and Selectivity Profiles
2023 D’Amore, Vincenzo Maria; Donati, Greta; Lenci, Elena; Ludwig, Beatrice Stefanie; Kossatz, Susanne; Baiula, Monica; Trabocchi, Andrea; Kessler, Horst; Di Leva, Francesco Saverio; Marinelli, Luciana
Isocyanides as Catalytic Electron Acceptors in the Visible Light Promoted Oxidative Formation of Benzyl and Acyl Radicals
2023 Russo, Camilla; Donati, Greta; Giustiniano, Francesco; Amato, Jussara; Marinelli, Luciana; Whitby, Richard John; Giustiniano, Mariateresa
Bacterial lipids drive compartmentalization on the nanoscale
2023 DE NICOLA, Antonio; Montis, Costanza; Donati, Greta; Molinaro, Antonio; Silipo, Alba; Balestri, Arianna; Berti, Debora; DI LORENZO, Flaviana; Zhu, You-Liang; Milano, Giuseppe
Hybrid composites based on carbon nanotubes and graphene nanosheets outperforming their single-nanofiller counterparts
2022 Raimondo, M.; Donati, G.; Milano, G.; Guadagno, L.
Direct or Indirect ESPT Mechanism in CFP psamFP488? A Theoretical-Computational Investigation
2022 Donati, Greta; Rega, Nadia
Ultrafast photo-induced processes in complex environments: The role of accuracy in excited-state energy potentials and initial conditions
2022 Petrone, Alessio; Perrella, Fulvio; Coppola, Federico; Crisci, Luigi; Donati, Greta; Cimino, Paola; Rega, Nadia
Efficient Hybrid Particle-Field Coarse-Grained Model of Polymer Filler Interactions: Multiscale Hierarchical Structure of Carbon Black Particles in Contact with Polyethylene
2021 Caputo, S.; Hristov, V.; Nicola, A. D.; Herbst, H.; Pizzirusso, A.; Donati, G.; Munao, G.; Albunia, A. R.; Milano, G.
Water-Mediated Excited State Proton Transfer of Pyranine-Acetate in Aqueous Solution: Vibrational Fingerprints from Ab Initio Molecular Dynamics
2021 Chiariello, M. G.; Raucci, U.; Donati, G.; Rega, N.
Interfering with the Tumor-Immune Interface: Making Way for Triazine-Based Small Molecules as Novel PD-L1 Inhibitors
2021 Russomanno, P.; Assoni, G.; Amato, J.; D'Amore, V. M.; Scaglia, R.; Brancaccio, D.; Pedrini, M.; Polcaro, G.; La Pietra, V.; Orlando, P.; Falzoni, M.; Cerofolini, L.; Giuntini, S.; Fragai, M.; Pagano, B.; Donati, G.; Novellino, E.; Quintavalle, C.; Condorelli, G.; Sabbatino, F.; Seneci, P.; Arosio, D.; Pepe, S.; Marinelli, L.
Structural Origin and Vibrational Fingerprints of the Ultrafast Excited State Proton Transfer of the Pyranine-Acetate Complex in Aqueous Solution
2021 Chiariello, M. G.; Donati, G.; Raucci, U.; Perrella, F.; Rega, N.
Enriching the arsenal of pharmacological tools against mical2
2021 Barravecchia, I.; Barresi, E.; Russo, C.; Scebba, F.; De Cesari, C.; Mignucci, V.; De Luca, D.; Salerno, S.; La Pietra, V.; Giustiniano, M.; Pelliccia, S.; Brancaccio, D.; Donati, G.; Da Settimo, F.; Taliani, S.; Angeloni, D.; Marinelli, L.
Ab-initio molecular dynamics and hybrid explicit-implicit solvation model for aqueous and nonaqueous solvents: GFP chromophore in water and methanol solution as case study
2020 Raucci, U.; Perrella, F.; Donati, G.; Zoppi, M.; Petrone, A.; Rega, N.
A Not Obvious Correlation Between the Structure of Green Fluorescent Protein Chromophore Pocket and Hydrogen Bond Dynamics: A Choreography From ab initio Molecular Dynamics
2020 Coppola, F.; Perrella, F.; Petrone, A.; Donati, G.; Rega, N.
Simulation of self-heating process on the nanoscale: A multiscale approach for molecular models of nanocomposite materials
2020 Donati, G.; De Nicola, A.; Munao, G.; Byshkin, M.; Vertuccio, L.; Guadagno, L.; Le Goff, R.; Milano, G.
Multiresolution continuous wavelet transform for studying coupled solute-solvent vibrations via ab initio molecular dynamics
2020 Donati, G.; Petrone, A.; Rega, N.
Time-Resolved Vibrational Analysis of Excited State Ab Initio Molecular Dynamics to Understand Photorelaxation: The Case of the Pyranine Photoacid in Aqueous Solution
2020 Chiariello, M. G.; Donati, G.; Rega, N.
All-atom model of atactic 2-vinyl pyridine polymer: Structural properties investigation by molecular dynamics simulations
2019 Caputo, S.; De Nicola, A.; Donati, G.; David, A.; Raos, G.; Milano, G.
| Titolo | Tipologia | Data di pubblicazione | Autore(i) | File |
|---|---|---|---|---|
| Theoretical and experimental studies on the interaction of biphenyl ligands with human and murine PD-L1: Up-to-date clues for drug design | 1.1 Articolo in rivista | 2023 | Donati, Greta; D'Amore, Vincenzo Maria; Russomanno, Pasquale; Cerofolini, Linda; Amato, Jussara; Marzano, Simona; Salobehaj, Maria; Rizzo, Domenico; Assoni, Giulia; Carotenuto, Alfonso; La Pietra, Valeria; Arosio, Daniela; Seneci, Pierfausto; Fragai, Marco; Brancaccio, Diego; Di Leva, Francesco Saverio; Marinelli, Luciana | |
| HuR modulation counteracts lipopolysaccharide response in murine macrophages | 1.1 Articolo in rivista | 2023 | Bonomo, Isabelle; Assoni, Giulia; La Pietra, Valeria; Canarutto, Giulia; Facen, Elisa; Donati, Greta; Zucal, Chiara; Genovese, Silvia; Micaelli, Mariachiara; Pérez-Ràfols, Anna; Robbiati, Sergio; Kontoyannis, Dimitris L; De Matteo, Marilenia; Fragai, Marco; Seneci, Pierfausto; Marinelli, Luciana; Arosio, Daniela; Piazza, Silvano; Provenzani, Alessandro | |
| A combined approach of structure‐based virtual screening and NMR to interrupt the PD‐1/PD‐L1 axis: Biphenyl‐benzimidazole containing compounds as novel PD‐L1 inhibitors | 1.1 Articolo in rivista | 2023 | Donati, Greta; Viviano, Monica; D'Amore, Vincenzo Maria; Cipriano, Alessandra; Diakogiannaki, Isidora; Amato, Jussara; Tomassi, Stefano; Brancaccio, Diego; Russomanno, Pasquale; Di Leva, Francesco Saverio; Arosio, Daniela; Seneci, Pierfausto; Taliani, Sabrina; Magiera‐mularz, Katarzyna; Musielak, Bogdan; Skalniak, Lukasz; Holak, Tad A.; Castellano, Sabrina; La Pietra, Valeria; Marinelli, Luciana | |
| Molecular View on the iRGD Peptide Binding Mechanism: Implications for Integrin Activity and Selectivity Profiles | 1.1 Articolo in rivista | 2023 | D’Amore, Vincenzo Maria; Donati, Greta; Lenci, Elena; Ludwig, Beatrice Stefanie; Kossatz, Susanne; Baiula, Monica; Trabocchi, Andrea; Kessler, Horst; Di Leva, Francesco Saverio; Marinelli, Luciana | |
| Isocyanides as Catalytic Electron Acceptors in the Visible Light Promoted Oxidative Formation of Benzyl and Acyl Radicals | 1.1 Articolo in rivista | 2023 | Russo, Camilla; Donati, Greta; Giustiniano, Francesco; Amato, Jussara; Marinelli, Luciana; Whitby, Richard John; Giustiniano, Mariateresa | |
| Bacterial lipids drive compartmentalization on the nanoscale | 1.1 Articolo in rivista | 2023 | DE NICOLA, Antonio; Montis, Costanza; Donati, Greta; Molinaro, Antonio; Silipo, Alba; Balestri, Arianna; Berti, Debora; DI LORENZO, Flaviana; Zhu, You-Liang; Milano, Giuseppe | |
| Hybrid composites based on carbon nanotubes and graphene nanosheets outperforming their single-nanofiller counterparts | 1.1 Articolo in rivista | 2022 | Raimondo, M.; Donati, G.; Milano, G.; Guadagno, L. | |
| Direct or Indirect ESPT Mechanism in CFP psamFP488? A Theoretical-Computational Investigation | 1.1 Articolo in rivista | 2022 | Donati, Greta; Rega, Nadia | |
| Ultrafast photo-induced processes in complex environments: The role of accuracy in excited-state energy potentials and initial conditions | 1.1 Articolo in rivista | 2022 | Petrone, Alessio; Perrella, Fulvio; Coppola, Federico; Crisci, Luigi; Donati, Greta; Cimino, Paola; Rega, Nadia | |
| Efficient Hybrid Particle-Field Coarse-Grained Model of Polymer Filler Interactions: Multiscale Hierarchical Structure of Carbon Black Particles in Contact with Polyethylene | 1.1 Articolo in rivista | 2021 | Caputo, S.; Hristov, V.; Nicola, A. D.; Herbst, H.; Pizzirusso, A.; Donati, G.; Munao, G.; Albunia, A. R.; Milano, G. | |
| Water-Mediated Excited State Proton Transfer of Pyranine-Acetate in Aqueous Solution: Vibrational Fingerprints from Ab Initio Molecular Dynamics | 1.1 Articolo in rivista | 2021 | Chiariello, M. G.; Raucci, U.; Donati, G.; Rega, N. | |
| Interfering with the Tumor-Immune Interface: Making Way for Triazine-Based Small Molecules as Novel PD-L1 Inhibitors | 1.1 Articolo in rivista | 2021 | Russomanno, P.; Assoni, G.; Amato, J.; D'Amore, V. M.; Scaglia, R.; Brancaccio, D.; Pedrini, M.; Polcaro, G.; La Pietra, V.; Orlando, P.; Falzoni, M.; Cerofolini, L.; Giuntini, S.; Fragai, M.; Pagano, B.; Donati, G.; Novellino, E.; Quintavalle, C.; Condorelli, G.; Sabbatino, F.; Seneci, P.; Arosio, D.; Pepe, S.; Marinelli, L. | |
| Structural Origin and Vibrational Fingerprints of the Ultrafast Excited State Proton Transfer of the Pyranine-Acetate Complex in Aqueous Solution | 1.1 Articolo in rivista | 2021 | Chiariello, M. G.; Donati, G.; Raucci, U.; Perrella, F.; Rega, N. | |
| Enriching the arsenal of pharmacological tools against mical2 | 1.1 Articolo in rivista | 2021 | Barravecchia, I.; Barresi, E.; Russo, C.; Scebba, F.; De Cesari, C.; Mignucci, V.; De Luca, D.; Salerno, S.; La Pietra, V.; Giustiniano, M.; Pelliccia, S.; Brancaccio, D.; Donati, G.; Da Settimo, F.; Taliani, S.; Angeloni, D.; Marinelli, L. | |
| Ab-initio molecular dynamics and hybrid explicit-implicit solvation model for aqueous and nonaqueous solvents: GFP chromophore in water and methanol solution as case study | 1.1 Articolo in rivista | 2020 | Raucci, U.; Perrella, F.; Donati, G.; Zoppi, M.; Petrone, A.; Rega, N. | |
| A Not Obvious Correlation Between the Structure of Green Fluorescent Protein Chromophore Pocket and Hydrogen Bond Dynamics: A Choreography From ab initio Molecular Dynamics | 1.1 Articolo in rivista | 2020 | Coppola, F.; Perrella, F.; Petrone, A.; Donati, G.; Rega, N. | |
| Simulation of self-heating process on the nanoscale: A multiscale approach for molecular models of nanocomposite materials | 1.1 Articolo in rivista | 2020 | Donati, G.; De Nicola, A.; Munao, G.; Byshkin, M.; Vertuccio, L.; Guadagno, L.; Le Goff, R.; Milano, G. | |
| Multiresolution continuous wavelet transform for studying coupled solute-solvent vibrations via ab initio molecular dynamics | 1.1 Articolo in rivista | 2020 | Donati, G.; Petrone, A.; Rega, N. | |
| Time-Resolved Vibrational Analysis of Excited State Ab Initio Molecular Dynamics to Understand Photorelaxation: The Case of the Pyranine Photoacid in Aqueous Solution | 1.1 Articolo in rivista | 2020 | Chiariello, M. G.; Donati, G.; Rega, N. | |
| All-atom model of atactic 2-vinyl pyridine polymer: Structural properties investigation by molecular dynamics simulations | 1.1 Articolo in rivista | 2019 | Caputo, S.; De Nicola, A.; Donati, G.; David, A.; Raos, G.; Milano, G. |
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