2026-IdrDip-14-chimica - Computational approaches for the study of hybrid photobiocatalytic processes applied to the valorization of bioplastics

Position: Research appointment (pre-doc) Institute: Uni. Pavia
Posted on: 23/06/2026 Deadline: 31/07/2026

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.

Funding body

Università di Pavia

Selection process

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The application for admission to the selection procedure (dated and signed),the documents and publications considered useful for the evaluation must be submitted, under penalty of exclusion, electronically, by visiting the following web page: https://pica.cineca.it/unipv/tipologia/idr selecting the Competition Notice you have chosen. In order to register with the system, you must have an email address. Following the guidelines published in the procedure, the applicant must enter all the information required for the application, enclosing all documents in electronic .PDF format. The selection of candidates is carried out on the basis of qualifications and possible interview (with test of knowledge of the foreign language) (see Art. 1 par. 1 Call for applications). The public call with detailed attendance and selection rules (Art 4 and 6) can be found at: https://pica.cineca.it/unipv/tipologia/idrThe selections are open to candidates, Italian or foreigner, in possession, on the date of the deadline for submitting applications for the admission to the selection, of a master's degree or single-cycle, degree obtained no more than six years previously are eligible to participate in the selection process. These degrees must be relevant to the subject of the research activity. Further specific assessable qualifications (see Art. 1 par. 1 Call for applications): Proven experience in the field of biomolecular simulations, particularly with classical approaches (atomistic molecular dynamics to study proteins / protein complexes), hybrid approaches (QM/MM toUniversità di Pavia - Strada Nuova 65, 27100 Pavia - +39 0382 989898 – www.unipv.eustudy enzymatic reactivity), and drug design methods (e.g. docking). Knowledge of quantum mechanical approaches in general, including ones to study photoexcited states, will also be positively evaluated.