Offer Description

The Computational Biochemistry and Biocatalysis (CompBioCat) research group at the Institute of Computational Chemistry and Catalysis (IQCC, University of Girona (Spain), is seeking a highly motivated PhD candidate to join the ERC Consolidator Grant project BioReInt “Controlling Reactive Intermediates in Biocatalysis through Computational Design Tools, funded by the European Research Council.”

Research Project. BioReInt aims to develop next‑generation computational approaches to understand, predict, and engineer highly reactive intermediates in enzymatic catalysis. By combining quantum chemistry, molecular dynamics simulations, machine learning, and enzyme engineering concepts, the project seeks to establish new design principles for creating biocatalysts capable of performing challenging and non‑natural chemical transformations.

The selected PhD candidate will join the CompBioCat group, led by Dr. Marc Garcia‑Borràs and Dr. Ferran Feixas, and will work in a dynamic, international and interdisciplinary environment at IQCC, interacting closely with experimental and computational collaborators worldwide and will receive training in state‑of‑the‑art computational tools for biocatalysis and enzyme design.

- Position: Fully funded 4‑year PhD position
- Starting date: Fall 2026, with 1 October 2026 as earliest possible start date
- Candidate profile: Strong interest in computational chemistry, biochemistry, and biocatalysis, and enthusiasm for method development, scientific programming, and interdisciplinary research.
- Requirements:
- Completed 240 ECTS Bachelor degree + 60 ECTS Master Degree or 300 ECTS Bachelor degree or equivalent schemes in Chemistry, Computational Chemistry, Biotechnology, Biochemistry, Bioinformatics,



Biophysics or a related discipline.
- Background in computational chemistry.
- Basic understanding of organic chemistry and reaction mechanisms.
- Good written and spoken communication skills in English.
- Interest and previous experience in scientific programming, preferably in Python.

- Additional skills and experience considered positively:

- Experience in quantum mechanical calculations (e.g. DFT).
- Experience in molecular dynamics simulations.
- Familiarity with Linux/Unix environments and high‑performance computing.
- Biocatalysis, enzyme engineering, or computational enzyme design.

a) Motivation letter highlighting the interest in the position.

b) Curriculum vitae with emphasis on previous research experience.

c) Name and contact address of at least one reference.

Soler, J.; Gergel, S.; Klaus, C.; Hammer, S. C.; Garcia‑Borràs, M.; “Enzymatic Control over Reactive Intermediates Enables Direct Oxidation of Alkenes to Carbonyls by a P450 Iron‑Oxo Species” J. Am. Chem. Soc. 2022, 144, 35, 15954–15968

Calvó‑Tusell, C.; Liu, Z.; Chen, K.; Arnold, F. H.; Garcia‑Borràs, M.; “Reversing the Enantioselectivity of Enzymatic Carbene N‑H Insertion Through Mechanism‑Guided Protein Engineering” Angew. Chem. Int. Ed. 2023, e .

Feixas F.; Garcia‑Borràs, M. (2025) “Multiscale Computational Modeling for the Discovery and Characterization of New Metalloenzyme‑catalyzed Reactions” Computational Bioinorganics: From Description to Prediction, John Wiley & Sons

Where to apply

E-mail

Work Location

University of Girona – Institute of Computational Chemistry and Catalysis, Girona, C/ M. Aurèlia Capmany, 69, Facultat de Ciències, Universitat de Girona (Montilivi) 17004, Spain

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📌 PhD Position in Computational Biocatalysis and Enzyme Design (University of Girona, Spain) (Gerona)
🏢 EURAXESS Ireland
📍 Gerona