Theoretical Insights into MutY Glycosylase DNA Repair Mechanism von Olivieri, Alessio, Nardi, Alessandro Nicola, D’Abramo, Marco

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Rationalizing Sequence and Conformational Effects on the Guanine Oxidation in Different DNA Conformations von Nardi, Alessandro Nicola, Olivieri, Alessio, D’Abramo, Marco

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Modeling the temperature dependence of the fluorescence properties of Indole in aqueous solution von Chen, Cheng Giuseppe, Amadei, Andrea, D’Abramo, Marco

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Modeling Charge Transfer Reactions by Hopping between Electronic Ground State Minima: Application to Hole Transfer between DNA Bases von Nardi, Alessandro Nicola, D’Abramo, Marco, Amadei, Andrea

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Quaternary Structure Transitions of Human Hemoglobin: An Atomic-Level View of the Functional Intermediate States von Balasco, Nicole, Alba, Josephine, D’Abramo, Marco, Vitagliano, Luigi

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On the activation and deactivation pathways of the Lck kinase domain: a computational study von Alba, Josephine, Milanetti, Edoardo, D’Abramo, Marco

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Theoretical Evaluation of Sulfur-Based Reactions as a Model for Biological Antioxidant Defense von De Sciscio, Maria Laura, D'Annibale, Valeria, D'Abramo, Marco

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A Simplified Treatment for Efficiently Modeling the Spectral Signal of Vibronic Transitions: Application to Aqueous Indole von Chen, Cheng Giuseppe, Aschi, Massimiliano, D'Abramo, Marco, Amadei, Andrea

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PyMM: An Open-Source Python Program for QM/MM Simulations Based on the Perturbed Matrix Method von Chen, Cheng Giuseppe, Nardi, Alessandro Nicola, Amadei, Andrea, D’Abramo, Marco

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Theoretical Characterization of the Reduction Potentials of Nucleic Acids in Solution von D’Annibale, Valeria, Nardi, Alessandro Nicola, Amadei, Andrea, D’Abramo, Marco

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Unveiling the Excited State Dynamics of Indole in Solution von Chen, Cheng Giuseppe, Giustini, Mauro, D’Abramo, Marco, Amadei, Andrea

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Theoretical Modeling of Redox Potentials of Biomolecules von Chen, Cheng Giuseppe, Nardi, Alessandro Nicola, Amadei, Andrea, D'Abramo, Marco

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Molecular Modeling of the Deamidation Reaction in Solution: A Theoretical–Computational Study von De Sciscio, Maria Laura, Nardi, Alessandro Nicola, Centola, Fabio, Rossi, Mara, Guarnera, Enrico, D’Abramo, Marco

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Modelling Complex Bimolecular Reactions in a Condensed Phase: The Case of Phosphodiester Hydrolysis von Nardi, Alessandro Nicola, Olivieri, Alessio, Amadei, Andrea, Salvio, Riccardo, D'Abramo, Marco

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The Full Model of the pMHC-TCR-CD3 Complex: A Structural and Dynamical Characterization of Bound and Unbound States von Alba, Josephine, D'Abramo, Marco

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Complexation and organization of doxorubicin on polystyrene sulfonate chains: impacts on doxorubicin dimerization and quenching von Gjerde, Natalie Solfrid, Nardi, Alessandro Nicola, Chen, Cheng Giuseppe, Di Gianvincenzo, Paolo, D'Abramo, Marco, Scipioni, Anita, Galantini, Luciano, Moya, Sergio E, Giustini, Mauro

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Quantitative Characterization of Binding Pockets and Binding Complementarity by Means of Zernike Descriptors von Di Rienzo, Lorenzo, Milanetti, Edoardo, Alba, Josephine, D’Abramo, Marco

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Atomic-Level View of the Functional Transition in Vertebrate Hemoglobins: The Case of Antarctic Fish Hbs von Balasco, Nicole, Paladino, Antonella, Graziano, Giuseppe, D’Abramo, Marco, Vitagliano, Luigi

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Effects of Environmental and Electric Perturbations on the pKa of Thioredoxin Cysteine 35: A Computational Study von D’Annibale, Valeria, Fracassi, Donatella, Marracino, Paolo, D’Inzeo, Guglielmo, D’Abramo, Marco

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DNA cleavage by endonuclease I-DmoI: a QM/MM study and comparison with experimental data provide indications on the environmental effects von Segreto, Giuseppe E., Alba, Josephine, Salvio, Riccardo, D’Abramo, Marco

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