Conformational behaviour of the antineoplastic peptide dolastatin-10 and of two mutated derivatives. - Piercarlo Fantucci; Tiziana Marino; Nino Russo; Anna Maria Villa (J. Comput. Aided Mol. Des., 1995)

Some examples on the performance of density functional theory in the description of bioinorganic systems and processes. - Tiziana Marino; Nino Russo; Emilia Sicilia; Marirosa Toscano (BIBE, 2015)

The role of the halogen bond in iodothyronine deiodinase: Dependence on chalcogen substitution in naphthyl-based mimetics. - Diego Cesario; Mariagrazia Fortino; Tiziana Marino; Francesca Nunzi; Nino Russo; Emilia Sicilia (J. Comput. Chem., 2019)

Iodine substituted phosphorus corrole complexes as possible photosensitizers in photodynamic therapy: Insights from theory. - Marta Erminia Alberto; Bruna Clara De Simone; Simona Liuzzi; Tiziana Marino; Nino Russo; Marirosa Toscano (J. Comput. Chem., 2020)

Computational Study Reveals the Role of Water Molecules in the Inhibition Mechanism of LAT1 by 1, 2, 3-Dithiazoles. - Mario Prejanò; Isabella Romeo; Maria Antonietta La Serra; Nino Russo; Tiziana Marino (J. Chem. Inf. Model., 2021)

On the Recognition of Natural Substrate CTP and Endogenous Inhibitor ddhCTP of SARS-CoV-2 RNA-Dependent RNA Polymerase: A Molecular Dynamics Study. - Angela Parise; Giada Ciardullo; Mario Prejanò; Aurélien de la Lande; Tiziana Marino (J. Chem. Inf. Model., 2022)

On the dual role of (+)-catechin as primary antioxidant and inhibitor of viral proteases. - Giada Ciardullo; Carla Orlando; Nino Russo; Emanuela Marchese; Annia Galano; Tiziana Marino; Mario Prejanò (Comput. Biol. Medicine, 2024)

Viral RNA Replication Suppression of SARS-CoV-2: Atomistic Insights into Inhibition Mechanisms of RdRp Machinery by ddhCTP. - Giada Ciardullo; Angela Parise; Mario Prejanò; Tiziana Marino (J. Chem. Inf. Model., 2024)

On the antibacterial photodynamic inactivation mechanism of Emodin and Dermocybin natural photosensitizers: A theoretical investigation. - Alessandra G. Ritacca; Mario Prejanò; Marta Erminia Alberto; Tiziana Marino; Marirosa Toscano; Nino Russo (J. Comput. Chem., 2024)