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Frontiers in Bioscience (Landmark Edition)|January 4, 2011
Bridging quantum mechanics and structure-based drug designMarco De VivoAdvances in Protein Chemistry and Structural Biology|May 22, 2012
The increasing role of QM/MM in drug discoveryAlessio Lodola, Marco De VivoJournal of Chemical Theory and Computation|October 6, 2022
Alchemical Free-Energy Calculations of Watson-Crick and Hoogsteen Base Pairing Interconversion in DNAInacrist Geronimo, Marco De VivoJournal of Chemical Information and Modeling|February 24, 2023
On the Role of Molecular Conformation of the 8-Oxoguanine Lesion in Damaged DNA Processing by PolymerasesInacrist Geronimo, Pietro Vidossich, Marco De VivoPlos One|June 26, 2025
Metal coordination and enzymatic reaction of the glioma-target R132H isocitrate dehydrogenase 1: Insights by molecular simulationsBharath Raghavan, Marco De Vivo, Paolo CarloniChemical Communications (Cambridge, England)|June 18, 2003
Density functional study of the enzymatic reaction catalyzed by a cyclin-dependent kinaseAndrea Cavalli, Marco De Vivo, Maurizio RecanatiniJournal of the American Chemical Society|June 29, 2019
A Transient and Flexible Cation-π Interaction Promotes Hydrolysis of Nucleic Acids in DNA and RNA NucleasesVito Genna, Marco Marcia, Marco De VivoJournal of Chemical Information and Modeling|June 16, 2021
Finding the Ion in the RNA-Stack: Can Computational Models Accurately Predict Key Functional Elements in Large Macromolecular Complexes?Marco Marcia, Jacopo Manigrasso, Marco De VivoJournal of the American Chemical Society|February 10, 2018
A Strategically Located Arg/Lys Residue Promotes Correct Base Paring During Nucleic Acid Biosynthesis in PolymerasesVito Genna, Paolo Carloni, Marco De VivoACS Catalysis|February 11, 2022
Controlled Trafficking of Multiple and Diverse Cations Prompts Nucleic Acid HydrolysisJacopo Manigrasso, Marco De Vivo, Giulia PalermoPageof 11