: In this work, a theoretical-computational method is applied to study the deamidation reaction, a critical post-translational modification in proteins, using a simple model molecule in solution. The method allows one to comprehensively address the environmental effect, thereby enabling one to accurately derive the kinetic rate constants for the three main steps of the deamidation process. The results presented, in rather good agreement with the available experimental data, underline the necessity for a rigorous treatment of environmental factors and a precise kinetic model to correctly assess the overall kinetics of the deamidation reaction.

Molecular Modeling of the Deamidation Reaction in Solution: A Theoretical-Computational Study / De Sciscio, Maria Laura; Nardi, Alessandro Nicola; Centola, Fabio; Rossi, Mara; Guarnera, Enrico; D'Abramo, Marco. - In: THE JOURNAL OF PHYSICAL CHEMISTRY. B. - ISSN 1520-5207. - 127:44(2023), pp. 9550-9559. [10.1021/acs.jpcb.3c04662]

Molecular Modeling of the Deamidation Reaction in Solution: A Theoretical-Computational Study

De Sciscio, Maria Laura;Nardi, Alessandro Nicola;Centola, Fabio;D'Abramo, Marco
2023

Abstract

: In this work, a theoretical-computational method is applied to study the deamidation reaction, a critical post-translational modification in proteins, using a simple model molecule in solution. The method allows one to comprehensively address the environmental effect, thereby enabling one to accurately derive the kinetic rate constants for the three main steps of the deamidation process. The results presented, in rather good agreement with the available experimental data, underline the necessity for a rigorous treatment of environmental factors and a precise kinetic model to correctly assess the overall kinetics of the deamidation reaction.
2023
Deamidation; computational chemistry; post-traslational modification; QM/MM
01 Pubblicazione su rivista::01a Articolo in rivista
Molecular Modeling of the Deamidation Reaction in Solution: A Theoretical-Computational Study / De Sciscio, Maria Laura; Nardi, Alessandro Nicola; Centola, Fabio; Rossi, Mara; Guarnera, Enrico; D'Abramo, Marco. - In: THE JOURNAL OF PHYSICAL CHEMISTRY. B. - ISSN 1520-5207. - 127:44(2023), pp. 9550-9559. [10.1021/acs.jpcb.3c04662]
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11573/1693390
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