Post Doc position in Computational Simulations of proteins and nucleic acids with impact on drug discovery
ItalyProject: Computational Simulations of proteins and nucleic acids with impact on drug discovery
Commitment & contract: 1-year, renewable, collaboration contract
Location: Genova, Via Enrico Melen 83
Step into a world of endless possibilities, together let’s leave something for the future!
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 Molecular Modeling and Drug Discovery Research Line is coordinated by Dr. Marco De Vivo, who has extensive experience in computational and medicinal chemistry for enzymatic catalysis and drug discovery.
Our lab is a multicultural and multidisciplinary team where you will collaborate closely with both computational and experimental researchers in medicinal chemistry, biochemistry, and structural biology. Our research focuses on leveraging computational methods—including molecular dynamics simulations, enhanced sampling techniques, docking, and alchemical binding free energy calculations—to advance drug design. We aim to unravel the mechanisms of pharmaceutically relevant targets and translate this mechanistic understanding of chemical events in complex systems into the design of potent inhibitors and drug-like molecules.
The De Vivo Lab adopts a function-to-inhibition approach, studying pharmaceutically relevant targets at the atomistic level to inform the design of functional modulators for drug discovery. Projects combine advanced simulations with experimental efforts to dissect the mechanisms of function and inhibition. Computational methods, including molecular dynamics and machine-learning-enhanced sampling, will be employed to explore catalysis, protein-nucleic acid recognition, and the function of RNA/DNA/protein complexes. The work involves close collaboration with AI experts, structural biologists, medicinal chemists, neuroscientists, and pharmacologists.
Ultimately, this environment and approach offer the concrete opportunity to integrate advanced molecular simulations with experiments to address complex biophysical questions related to nucleic acids and proteins, initiating innovative drug discovery efforts.
Within the research team, your main responsibilities will be:
- Molecular modeling and simulations of all-atoms systems
- Document practical work using lab workbooks
- Present your work to the team
ESSENTIAL REQUIREMENTS
- A PhD in Chemistry, Physics or related disciplines
- Documented experience on MD simulations and enhanced sampling methods
- Experience in alchemical binding free energy calculations for drug design is a plus
- Experience in method development, programming and scripting abilities are highly desirable
- Ability to properly report, organize and publish research data
- Good command in spoken and written English
ADDITIONAL SKILLS
- Knowledge of molecular modeling related to drug design
- Possess a sense of scientific curiosity and be capable of mastering new computational methods, as required
- Ability to work in a challenging and international environment
- Capacity to work autonomously and collaboratively in a highly interdisciplinary environment
- Possess Analytical Reasoning skills and a growth mindset Good communication skills
- Strong problem-solving attitude
- High motivation to learn
- Spirit of innovation and creativity
- Good in time and priority management
- Ability to work in a challenging and international environment
- Ability to work independently and collaboratively in a highly interdisciplinary environment
COMPENSATION PACKAGE
- Competitive salary package for international standards
- Private health care coverage
- 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.
This open position is financed by the Projct: "Future Artificial Intelligence Research (hereafter FAIR)", codice PE00000013 finanziato dall’Unione Europea – NextGenerationEU PNRR MUR - M4C2 - Investimento 1.3 - Avviso Creazione di "Partenariati estesi alle università, ai centri di ricerca, alle aziende per il finanziamento di progetti di ricerca di base" CUP J53C22003010006
Please submit your application using the online form and including a detailed CV, university transcripts, cover letter, and contact details of 2 references.
Application’s deadline: June 21st, 2025
To discover more about life at IIT, visit the dedicated section here: https://www.iit.it/en/work-at-iit