Organisation/Company Universitat de Barcelona Department Organisation profile Research Field Chemistry Researcher Profile Recognised Researcher (R2) Positions Postdoc Positions Application Deadline 13 Nov 2026 - 23:59 (Europe/Madrid) Country Spain Type of Contract Temporary Job Status Full-time Hours Per Week 37,5 Offer Starting Date 2 Nov 2026 Is the job funded through the EU Research Framework Programme? Not funded by a EU programme Is the Job related to staff position within a Research Infrastructure? No

Offer Description

Development of machine learning models for the identification of allostery in proteins

This project aims to develop advanced machine learning (ML) approaches for the identification and characterization of allosteric networks in proteins. The resulting ML models will be rigorously validated on diverse protein systems and emerging therapeutic targets, with the ultimate goal of providing predictive tools to accelerate allosteric drug discovery, protein engineering, and the mechanistic understanding of biomolecular function.

Responsabilities of the role:

- Generate a comprehensive dataset of molecular dynamics simulations (MD) of allosteric proteins to support the training and benchmarking of machine learning (ML) models.
- Evaluate advanced machine learning algorithms for the integration of MD data with experimental structural and biophysical information.
- Develop, optimize, and validate predictive models for the identification of allosteric networks, assessing their performance on novel therapeutic targets and biologically relevant protein systems.





C ontribute to and support the activities carried out by the research group.

- A PhD in a relevant subject (Bioinformatics, Computational Biology, Computational Chemistry, Computer Science with ML specialisation).
- Proficiency in the use on physics-based methods to study protein and protein complexes. It is essential to have extensive knowledge of Molecular Dynamics Simulations.
- A track record of publications in the fields of Drug design, computational chemistry, Bioinformatics, Computational Biology, Computational Chemistry Computer Science with ML specialisation or similar.
- Proficiency in programming in Python and prior knowledge of the most common ML libraries. Knowledge of graph neural networks and protein network analysisis desirable but not essential.
- Experience in the use of HPC environments.

Specific Requirements

Strong interpersonal skills

Good oral and written communication skills

Languages ENGLISH Level Excellent

Additional Information

Eligibility criteria

- PhD in Bioinformatics, Computational Biology, or Computational Chemistry - 20 points.
- PhD in related disciplines - 10 points.
- Alignment of the CV with the position described - 30 points.
- Relevant experience in programming - 10 points.




- Specific experience in the field of molecular dynamics - 20 points.

Selection process

The specific committee will agree upon an award proposal and draw up a prioritized shortlist of candidates who have achieved a minimum of 70 points or declare the call for applications null and void if none of the applicants reach the minimum score.

The award proposal will be published in the UB's electronic office and must include the total scores of the candidates that have received a total of at least 70 points.

Application Process:

According to the specific requirements and selection criteria, the candidates are expected to provide at least the following documents:

- Full CV

Additional comments

The candidate proposed for hiring must accept the job offer within 3 working days from the date of notification of the selection.

Be aware that the starting date sets in this offer is an estimate date. The official starting date will depend on the time necessary for administration to prepare the labour contract and present the necessary documents for the selected candidate to be hired.

Priority will be given to people with disabilities (Law 89/2015 of June 2, reserve of quota 2% in favour of people with disabilities in companies of 50 or more people).

Work Location(s)

Number of offers available 1 Company/Institute Pharmacy, Pharmaceutical Technology, and Physical Chemistry Department Country Spain State/Province Barcelona City Barcelona Postal Code 08028 Street Avda. Joan XXIII, 27-31 Geofield

#J-18808-Ljbffr

📌 Postdoc position in computational chemistry (España)
🏢 Universitat De Barcelona
📍 España