The Se–S Bond Formation in the Covalent Inhibition Mechanism of SARS-CoV-2 Main Protease by Ebselen-like Inhibitors: A Computational Study von Parise, Angela, Romeo, Isabella, Russo, Nino, Marino, Tiziana

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The Generation of the Oxidant Agent of a Mononuclear Nonheme Fe(II) Biomimetic Complex by Oxidative Decarboxylation. A DFT Investigation von Parise, Angela, Muraca, Maria Costanza, Russo, Nino, Toscano, Marirosa, Marino, Tiziana

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Assessing the mechanism of fast‐cycling cancer‐associated mutations of Rac1 small Rho GTPase von Parise, Angela, Magistrato, Alessandra

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Quantum Mechanical Predictions of the Antioxidant Capability of Moracin C Isomers von Parise, Angela, De Simone, Bruna Clara, Marino, Tiziana, Toscano, Marirosa, Russo, Nino

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The Antioxidant Capability of Higenamine: Insights from Theory von Romeo, Isabella, Parise, Angela, Galano, Annia, Russo, Nino, Alvarez-Idaboy, Juan Raúl, Marino, Tiziana

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Assessing the Mechanism of Rac1b: An All-Atom Simulation Study of the Alternative Spliced Variant of Rac1 Small Rho GTPase von Cresca, Sofia, Parise, Angela, Magistrato, Alessandra

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The physical stage of radiolysis of solvated DNA by high-energy-transfer particles: insights from new first principles simulations von Alvarez-Ibarra, Aurelio, Parise, Angela, Hasnaoui, Karim, de la Lande, Aurélien

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Viral RNA Replication Suppression of SARS-CoV-2: Atomistic Insights into Inhibition Mechanisms of RdRp Machinery by ddhCTP von Ciardullo, Giada, Parise, Angela, Prejanò, Mario, Marino, Tiziana

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The Effect of Chalcogen-Chalcogen Bond Formation in the New Delhi Metallo-β-Lactamase 1 Enzyme to Counteract Antibiotic Resistance von Ciardullo, Giada, Prejanò, Mario, Parise, Angela, Russo, Nino, Marino, Tiziana

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On the Mechanism of the Lysosomal Enzyme Iduronate‐2‐sulfatase. A Multiscale Approach von Prejanò, Mario, Romeo, Isabella, Talerico, Cristina, Parise, Angela, Russo, Nino, Marino, Tiziana

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Multiscale approaches to help clarify mechanisms of activation/inhibition for important biological systems von Parise, Angela

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On the Recognition of Natural Substrate CTP and Endogenous Inhibitor ddhCTP of SARS-CoV‑2 RNA-Dependent RNA Polymerase: A Molecular Dynamics Study von Parise, Angela, Ciardullo, Giada, Prejanò, Mario, Lande, Aurélien de la, Marino, Tiziana

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Attosecond dynamics simulations of glycine irradiated by α-particle: Comment on “A never-ending story in the sky: The secrets of chemical evolution” by C. Puzzarini and V. Barone... von Parise, Angela, de la Lande, Aurelien, Marino, Tiziana, Russo, Nino

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Intravaginal Application of Topical Black Salve for High-Grade Cervical Intraepithelial Neoplasia von Ayoub, Peter J, Parise, Angela

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Quantum Chemical Topology of the Electron Localization Function in the Field of Attosecond Electron Dynamics von Parise, Angela, Alvarez-Ibarra, Aurelio, Wu, Xiaojing, Zhao, Xiaodong, Pilmé, Julien, de la Lande, Aurélien

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Attosecond dynamics simulations of glycine irradiated by α-particle von Parise, Angela, de la Lande, Aurelien, Marino, Tiziana, Russo, Nino

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Current status of deMon2k for the investigation of the early stages of matter irradiation by time-dependent DFT approaches von Omar, Karwan A., Korsaye, Feven A., Tandiana, Rika, Tolu, Damien, Deviers, Jean, Wu, Xiaojing, Parise, Angela, Alvarez-Ibarra, Aurelio, Moncada, Felix, Pedroza-Montero, Jesus Nain, Mejía-Rodriguez, Daniel, Van-Oanh, Nguyen-Thi, Cailliez, Fabien, Clavaguéra, Carine, Hasnaoui, Karim, de la Lande, Aurélien

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Quantum Chemical Topology Of The Electron Localization Function In The Field Of Attosecond Electron Dynamics von Parise, Angela, Alvarez-Ibarra, Aurelio, Wu, Xiaojing, Zhao, Xiaodong, Pilmé, Julien, de la Lande, Aurélien

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Rac1b and Rac1 all-atom simulations von Parise, Angela, Cresca, Sofia, Magistrato, Alessandra

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Intravaginal Application of Topical Black Salve for High-Grade Cervical Intraepithelial Neoplasia von Ayoub, Peter J, Parise, Angela

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