Post-doctoral position for computational molecular sciences and scientific software development

At IIT, we are committed to advancing human-centered Science and Technology to address the most urgent societal challenges of our era. We foster excellence in both fundamental and applied research, spanning fields such as neuroscience and cognition, humanoid technologies and robotics, artificial intelligence, nanotechnology, and material sciences, offering a truly interdisciplinary scientific experience. Our approach integrates cutting-edge tools and technology, empowering researchers to push the limits of knowledge and innovation. With us, your curiosity will know no bounds.

We are dedicated to providing equal employment opportunities and fostering diversity in all its forms, creating an inclusive environment. We value the unique experiences, knowledge, backgrounds, cultures, and perspectives of our people. By embracing diversity, we believe science can achieve its fullest potential.

THE ROLE

You will be working in a multicultural and multi-disciplinary group, where junior and senior scientists collaborate, each with their expertise, to carry out a scientific activity with a shared research goal.

The Computational mOdelling of NanosCalE and bioPhysical sysTems – (CONCEPT) Research Unit is coordinated by Dr. Walter Rocchia, who has extensive experience in Biophysical Modelling and Computational Sciences. The research focuses on development in the fields of molecular modeling and simulation of systems at the nanoscale, with relevant applications to health and biomedical sciences, especially protein design.

Within the research team, your main responsibilities will be:

• Design, development, and implementation of novel computational methods at the interface between computational biophysics and machine learning, with a strong focus on scientific programming and algorithm development;
• Development and implementation of enhanced sampling techniques to accelerate molecular dynamics simulations of biologically relevant processes, including integration into existing simulation frameworks and custom software tools;
• Development, optimization, and application of computational methods for the description, characterization, and prediction of protein–protein and protein–nucleic acid interactions, with emphasis on robust, efficient, and reusable code;
• Development and application of coarse-grained modeling approaches for the mesoscale description of biomolecular systems, including the creation and maintenance of computational workflows and simulation software.

ESSENTIAL REQUIREMENTS

• A PhD in Physics, Engineering, Computational Chemistry, Biophysics, or a closely related discipline;
• Strong programming skills in languages such as Python, C/C++, or similar, with proven experience in scientific software development, code optimization, and version control (e.g., Git);
• Demonstrated experience with high-performance computing (HPC) environments, e.g. queues handling;
• Documented experience in algorithm development and biomolecular simulations (e.g., molecular dynamics, enhanced sampling methods);
• A strong and relevant publication record in peer-reviewed scientific journals;
• Excellent command of spoken and written English.

ADDITIONAL SKILLS

• Knowledge of machine learning methods and frameworks (e.g., PyTorch, TensorFlow, scikit-learn) and their application to molecular sciences;
• Experience applying computational methods to biomedical and health-related challenges, including drug discovery or molecular diagnostics;
• Familiarity with pharmaceutical and industrial applications of computational modeling and simulation;
• Knowledge of geometric processing, structural bioinformatics, or shape-based analysis of biomolecules;
• Strong problem-solving attitude, with creativity and scientific curiosity;
• Ability to work effectively in a challenging, international, and interdisciplinary environment;
• Capacity to work both independently and collaboratively within diverse research teams;
• Excellent analytical reasoning skills and a demonstrated growth mindset toward learning new methods and technologies.

COMPENSATION PACKAGE

• A yearly gross salary ranging between 32K and 36K euro
• Private health care coverage depending on your role and contract
• Candidates from abroad or Italian citizens who have carried scientific research activity permanently abroad and meet specific requirements, may be entitled to a deduction from taxable income of up to 90% from 6 to 13 years.

Please submit your application using the online form and including a detailed CV, university transcripts, cover letter, and 2 reference letters

Application’s deadline: Sept 30th, 2026

To discover more about life at IIT, visit the dedicated section here: https://www.iit.it/en/work-at-iit