Pubblicazioni

Molecular Dynamics Investigations of Human DNA-Topoisomerase I Interacting with Novel Dewar Valence Photo-Adducts: Insights into Inhibitory Activity

2024 - INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
Di Martino, J.; Arcieri, M.; Madeddu, F.; Pieroni, M.; Carotenuto, G.; Bottoni, P.; Botta, L.; Castrignano, T.; Gabellone, S.; Saladino, R.

Investigation of the Entry Pathway and Molecular Nature of σ1 Receptor Ligands

2023 - INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
Pascarella, Gianmarco; Antonelli, Lorenzo; Narzi, Daniele; Battista, Theo; Fiorillo, Annarita; Colotti, Gianni; Guidoni, Leonardo; Morea, Veronica; Ilari, Andrea

MD–Ligand–Receptor: A High-Performance Computing tool for characterizing Ligand–Receptor binding interactions in Molecular Dynamics trajectories

2023 - INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
Pieroni, Michele; Madeddu, Francesco; Di Martino, Jessica; Arcieri, Manuel; Parisi, Valerio; Bottoni, Paolo; Castrignanò, Tiziana

Synthesis, Crystallographic, Quantum Chemical, Antitumor, and Molecular Docking/Dynamic Studies of 4-Hydroxycoumarin-Neurotransmitter Derivatives

2022 - INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
Dimić, Dušan S.; Kaluđerović, Goran N.; Avdović, Edina H.; Milenković, Dejan A.; Živanović, Marko N.; Potočňák, Ivan; Samoľová, Erika; Dimitrijević, Milena S.; Saso, Luciano; Marković, Zoran S.; Dimitrić Marković, Jasmina M.

Novel Insights on Human Carbonic Anhydrase Inhibitors Based on Coumalic Acid: Design, Synthesis, Molecular Modeling Investigation, and Biological Studies

2022 - INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
Pontecorvi, Virginia; Mori, Mattia; Picarazzi, Francesca; Zara, Susi; Carradori, Simone; Cataldi, Amelia; Angeli, Andrea; Berrino, Emanuela; Chimenti, Paola; Ciogli, Alessia; Secci, Daniela; Guglielmi, Paolo; Supuran, Claudiu T.

Molecular Docking and Dynamics Simulation Revealed the Potential Inhibitory Activity of New Drugs against Human Topoisomerase I Receptor

2022 - INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
Madeddu, Francesco; Di Martino, Jessica; Pieroni, Michele; Del Buono, Davide; Bottoni, Paolo Gaspare; Botta, Lorenzo; Castrignanò, Tiziana; Saladino, Raffaele

Biochemical and computational studies of the interaction between a glucosamine derivative, NAPA, and the IKKα kinase

2021 - INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
Lopreiato, Mariangela; Di cristofano, Samuele; Cocchiola, Rossana; Mariano, Alessia; Guerrizio, Libera; Scandurra, Roberto; Mosca, Luciana; Raimondo, Domenico; Scotto D'Abusco, Anna

Dynamical behavior of the human ferroportin homologue from Bdellovibrio bacteriovorus: Insight into the ligand recognition mechanism

2020 - INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
Tortosa, V.; Bonaccorsi Di Patti, M. C.; Iacovelli, F.; Pasquadibisceglie, A.; Falconi, M.; Musci, G.; Polticelli, F.

Single-Nucleotide polymorphism of PPARγ, a protein at the crossroads of physiological and pathological processes

2017 - INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
Petrosino, Maria; Lori, Laura; Pasquo, Alessandra; Lori, Clorinda; Consalvi, Valerio; Minicozzi, Velia; Morante, Silvia; Laghezza, Antonio; Giorgi, Alessandra; Capelli, Davide; Chiaraluce, Roberta

Human aquaporin 4 gating dynamics under perpendicularly-oriented electric-field impulses: A molecular dynamics study

2016 - INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
Marracino, Paolo; Liberti, Micaela; Trapani, Erika; Burnham, Christian J.; Avena, Massimiliano; Garate, José Antonio; Apollonio, Francesca; English, Niall J.

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