Molecular modeling techniques have become indispensable in many fields of molecular sciences in which the details related to mechanisms and reactivity need to be studied at an atomistic level. This review article provides a collection of computational modeling works on a topic of enormous interest and urgent relevance: the properties of metalloenzymes involved in the degradation and valorization of natural biopolymers and synthetic plastics on the basis of both circular biofuel production and bioremediation strategies. In particular, we will focus on lytic polysaccharide monooxygenase, laccases, and various heme peroxidases involved in the processing of polysaccharides, lignins, rubbers, and some synthetic polymers. Special attention will be dedicated to the interaction between these enzymes and their substrate studied at different levels of theory, starting from classical molecular docking and molecular dynamics techniques up to techniques based on quantum chemistry.

Rovaletti, A., De Gioia, L., Fantucci, P., Greco, C., Vertemara, J., Zampella, G., et al. (2023). Recent Theoretical Insights into the Oxidative Degradation of Biopolymers and Plastics by Metalloenzymes. INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 24(7) [10.3390/ijms24076368].

Recent Theoretical Insights into the Oxidative Degradation of Biopolymers and Plastics by Metalloenzymes

Rovaletti, Anna;De Gioia, Luca;Fantucci, Piercarlo;Greco, Claudio;Vertemara, Jacopo;Zampella, Giuseppe;Arrigoni, Federica
;
Bertini, Luca
2023

Abstract

Molecular modeling techniques have become indispensable in many fields of molecular sciences in which the details related to mechanisms and reactivity need to be studied at an atomistic level. This review article provides a collection of computational modeling works on a topic of enormous interest and urgent relevance: the properties of metalloenzymes involved in the degradation and valorization of natural biopolymers and synthetic plastics on the basis of both circular biofuel production and bioremediation strategies. In particular, we will focus on lytic polysaccharide monooxygenase, laccases, and various heme peroxidases involved in the processing of polysaccharides, lignins, rubbers, and some synthetic polymers. Special attention will be dedicated to the interaction between these enzymes and their substrate studied at different levels of theory, starting from classical molecular docking and molecular dynamics techniques up to techniques based on quantum chemistry.
Articolo in rivista - Articolo scientifico
biofuels; biopolymers; bioremediation; laccases; lytic polysaccharide monooxygenase; molecular modeling; oxidative metalloenzymes; peroxidases; plastic; rubber oxygenases;
English
28-mar-2023
2023
24
7
6368
none
Rovaletti, A., De Gioia, L., Fantucci, P., Greco, C., Vertemara, J., Zampella, G., et al. (2023). Recent Theoretical Insights into the Oxidative Degradation of Biopolymers and Plastics by Metalloenzymes. INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 24(7) [10.3390/ijms24076368].
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/10281/408555
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