Sfoglia per Autore
IRMPD Spectroscopy of Bare Monodeprotonated Genistein, an Antioxidant Flavonoid
2022-01-01 Paciotti, Roberto; Chiavarino, Barbara; Coletti, Cecilia; Scuderi, Debora; Re, Nazzareno; Corinti, Davide; Rotari, Lucretia; Fornarini, Simonetta; Crestoni, Maria Elisa
Homodimeric complexes of the 90-231 human prion: a multilayered computational study based on FMO/GRID-DRY approach
2022-01-01 Paciotti, Roberto; Storchi, Loriano; Marrone, Alessandro
The FMO2 analysis of the ligand-receptor binding energy: the Biscarbene-Gold(I)/DNA G-Quadruplex case study
2022-01-01 Paciotti, R.; Coletti, C.; Marrone, A.; Re, N.
MD-DFT Computational Studies on the Mechanistic and Conformational Parameters for the Chemoselective Tyrosine Residue Reactions of G-Protein-Coupled Receptor Peptides with [Cp*Rh(H2O)(3)](OTf)(2 )in Water To Form Their [(?(6)-Cp*Rh-Tyr(#))-GPCR peptide](2+) Complexes: Noncovalent H-Bonding Interactions, Molecular Orbital Analysis, Thermodynamics, and Lowest Energy Conformations
2022-01-01 Paciotti, R; Fish, Rh; Marrone, A
Elusive intermediates in cisplatin reaction with target amino acids: Platinum(II)-cysteine complexes assayed by IR ion spectroscopy and DFT calculations
2022-01-01 Corinti, D.; Paciotti, R.; Coletti, C.; Re, N.; Chiavarino, B.; Crestoni, M. E.; Fornarini, S.
Improving the accuracy of the FMO binding affinity prediction of ligand-receptor complexes containing metals
2023-01-01 Paciotti, R.; Marrone, A.; Coletti, C.; Re, N.
IRMPD spectroscopy and quantum-chemical simulations of the reaction products of cisplatin with the dipeptide CysGly
2023-01-01 Corinti, D.; Paciotti, R.; Coletti, C.; Re, N.; Chiavarino, B.; Frison, G.; Crestoni, M. E.; Fornarini, S.
A computational insight on the aromatic amino acids conjugation with [Cp*Rh(H2O)3]2+ by using the meta-dynamics/FMO3 approach
2024-01-01 Paciotti, Roberto; Marrone, Alessandro
A Comprehensive Computational Insight into the PD-L1 Binding to PD-1 and Small Molecules
2024-01-01 Fantacuzzi, Marialuigia; Paciotti, Roberto; Agamennone, Mariangela
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