Computational Studies of SARS-CoV-2 3CLpro: Insights from MD Simulations von Grottesi, Alessandro, Bešker, Neva, Emerson, Andrew, Manelfi, Candida, Beccari, Andrea R, Frigerio, Francesco, Lindahl, Erik, Cerchia, Carmen, Talarico, Carmine

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Molecular Packing in Langmuir Monolayers Composed of a Phosphatidylcholine and a Pyrene Lipid von Gradella Villalva, Denise, Diociaiuti, Marco, Giansanti, Luisa, Petaccia, Manuela, Bešker, Neva, Mancini, Giovanna

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Using Metadynamics and Path Collective Variables to Study Ligand Binding and Induced Conformational Transitions von Bešker, Neva, Gervasio, Francesco L.

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Kinetics and mechanistic study of competitive inhibition of thymidine phosphorylase by 5-fluoruracil derivatives von Petaccia, Manuela, Gentili, Patrizia, Bešker, Neva, D'Abramo, Marco, Giansanti, Luisa, Leonelli, Francesca, La Bella, Angela, Gradella Villalva, Denise, Mancini, Giovanna

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Synthesis, Biological Evaluation, and Docking Studies of N-Substituted Acetamidines as Selective Inhibitors of Inducible Nitric Oxide Synthase von Maccallini, Cristina, Patruno, Antonia, Bešker, Neva, Alì, Jamila Isabella, Ammazzalorso, Alessandra, De Filippis, Barbara, Franceschelli, Sara, Giampietro, Letizia, Pesce, Mirko, Reale, Marcella, Tricca, Maria L, Re, Nazzareno, Felaco, Mario, Amoroso, Rosa

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Science and scientists from children’s point of view: comparison and gender outlooks among 2011 and 2021 primary school student drawings von D’Addezio, Giuliana, Besker, Neva

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Aquation of the Ruthenium-Based Anticancer Drug NAMI-A:  A Density Functional Study von Bešker, Neva, Coletti, Cecilia, Marrone, Alessandro, Re, Nazzareno

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Binding of Antitumor Ruthenium Complexes to DNA and Proteins:  A Theoretical Approach von Bešker, Neva, Coletti, Cecilia, Marrone, Alessandro, Re, Nazzareno

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Theoretical models of possible compact nucleosome structures von Bešker, Neva, Anselmi, Claudio, De Santis, Pasquale

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Conformational response to ligand binding of TMPRSS2, a protease involved in SARS‐CoV‐2 infection: Insights through computational modeling von Frumenzio, Giorgia, Chandramouli, Balasubramanian, Besker, Neva, Grottesi, Alessandro, Talarico, Carmine, Frigerio, Francesco, Emerson, Andrew, Musiani, Francesco

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Systematic search for compact structures of telomeric nucleosomes von Bešker, Neva, Anselmi, Claudio, Paparcone, Raffaella, Scipioni, Anita, Savino, Maria, De Santis, Pasquale

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Key Players in I‑DmoI Endonuclease Catalysis Revealed from Structure and Dynamics von Molina, Rafael, Besker, Neva, Marcaida, Maria Jose, Montoya, Guillermo, Prieto, Jesús, D’Abramo, Marco

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Modeling conformational transitions in kinases by molecular dynamics simulations: achievements, difficulties, and open challenges von D'Abramo, Marco, Besker, Neva, Chillemi, Giovanni, Grottesi, Alessandro

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Structural Insight into Peroxisome Proliferator-Activated Receptor γ Binding of Two Ureidofibrate-Like Enantiomers by Molecular Dynamics, Cofactor Interaction Analysis, and Site-Di... von Pochetti, Giorgio, Mitro, Nico, Lavecchia, Antonio, Gilardi, Federica, Besker, Neva, Scotti, Elena, Aschi, Massimiliano, Re, Nazzareno, Fracchiolla, Giuseppe, Laghezza, Antonio, Tortorella, Paolo, Montanari, Roberta, Novellino, Ettore, Mazza, Fernando, Crestani, Maurizio, Loiodice, Fulvio

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Aquation of the Ruthenium-Based Anticancer Drug NAMI-A: A Density Functional Study von Besker, Neva, Coletti, Cecilia, Marrone, Alessandro, Re, Nazzareno

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Stereoselectivity by Enantiomeric Inhibitors of Matrix Metalloproteinase-8:  New Insights from Molecular Dynamics Simulations von Aschi, Massimiliano, Besker, Neva, Re, Nazzareno, Pochetti, Giorgio, Coletti, Cecilia, Gallina, Carlo, Mazza, Fernando

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Binding of Antitumor Ruthenium Complexes to DNA and Proteins: A Theoretical Approach von Besker, Neva, Coletti, Cecilia, Marrone, Alessandro, Re, Nazzareno

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