2026-IdrDip-14-chimica - Computational approaches for the study of hybrid photobiocatalytic processes applied to the valorization of bioplastics
Scientific-Disciplinary Group
03/CHEM-02 - Physical Chemistry, 03/CHEM-05 - Organic Chemistry
Description
On the one hand, the research program entails simulation of enzymes degrading polyesters characterized by different molecular weights and different degrees of branching. Simulations will model substrate diffusion and binding, as well as dissecting several aspects related to reactivity—including via application of machine learning methods. Structural mutations will be suggested to improve reactivity.Subsequently, a detailed in silico study will be conducted to monitor graphitic carbon nitride.Finally, DFT calculations will be performed to verify structural and electronic properties of various small molecules derived from the degradation of plastic materials.
Job posting website
Funding body
Università di Pavia
Selection process
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