Postdoc in computer-aided structure-based drug design and md simulations

ISTITUTO ITALIANO DI TECNOLOGIA; Italia; In loco; EUR 30.000 - 37.000; Tempo pieno

Vantaggi offerti da questo lavoro

Private health care coverage

Tax deduction up to 90%

Descrizione del lavoro

ISTITUTO ITALIANO DI TECNOLOGIA seeks a researcher to perform molecular modelling and simulations of small molecule drugs in a multinational environment. You will collaborate with computational and experimental researchers in medicinal chemistry and pharmacology.

The role focuses on structure-based drug design using docking, MD, and ML methods, with a target on anticancer drug discovery. A 1-year renewable contract is offered, with an open, inclusive research setting.

Competenze

• PhD in Chemistry, Physics or related disciplines.
• Experience on simulations and/or machine learning, and computer-aided drug design.
• Programming and scripting abilities are highly desirable.
• Strong publications record in ML and/or computational chemistry.
• Good command of English; ability to coach junior scientists.

Mansioni

• Molecular modelling and simulations of small molecule drugs and complexes.
• Compute MD, docking, FEP and enhanced sampling with ML support.
• Write research papers and open-source software to reproduce results.
• Present and share work with the team.

Conoscenze

Programming

Machine learning

Drug design

Molecular modeling

Simulation software

Formazione

PhD in Chemistry, Physics or related disciplines

Strumenti

TensorFlow

Molecular docking

Molecular dynamics

Descrizione del lavoro

Organisation/Company Istituto Italiano di Tecnologia Research Field Computer science Researcher Profile Recognised Researcher (R2) Application Deadline 11 Oct 2026 - 00:00 (UTC) Country Italy Type of Contract Other Job Status Other 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

Commitment & contract: 1-year, renewable collaboration contract

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

The Molecular Modeling and Drug Discovery Research Unit is coordinated by Dr. Marco De Vivo, who has extensive experience in computational and medicinal chemistry for drug discovery.

The De Vivo lab is a multicultural and multi-disciplinary group, where you will be working in close contact with both computational and experimental researchers in medicinal chemistry, biochemistry and pharmacology.

Good candidates are scientists with expertise in computational methodologies for structure-based drug design, like molecular docking and virtual screening methods and software, molecular dynamics and free energy perturbation calculations for drug design.

The research project is centered on developing and applying modeling and simulations (coupled to machine learning when possible) to characterize and design small molecules for anticancer drug discovery. Close collaboration with medicinal chemistry is a must. The drug target includes proteins of pharmaceutical interest targeting cancer, and in particular GTPases.

Within the team, your main responsibilities will be:

• Molecular modelling, simulations (coupled to Machine Learning) of small molecule drugs and complex protein/nucleic acid complexes
  • In particular: Classical MD, docking and virtual screening, FEP calculations and enhanced sampling simulations.
• Write research papers and, when appropriate, opensource software to fully reproduce the results presented in the papers.
• Present and share your work to the team.

ESSENTIAL REQUIREMENT

• A PhD in Chemistry, Physics or related disciplines;
• Experience on simulations and/or machine learning, and computer-aided drug design
• Experience in method development, programming and scripting abilities are highly desirable
• Good record of publications in top tier conferences/journals in ML and/or Comp. Chemistry;
• Strong Programming skills (Python, TensorFlow, etc.) and problem-solving attitude;
• The ability to properly report, organize and publish your research results;
• Documented experience in coaching junior scientists
• Good command in spoken and written English

ADDITIONAL SKILL

• Experience on machine learning and simulations ofbiological systems.
• Knowledge of molecular modeling related to drug design
• Possess a sense of scientific curiosity and be capable of mastering new computational methods, as required.
• 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

• A yearly gross salary ranging between 30.000,00 and 36.500,00 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.

This open position is pending budget approval, being financed through the project: Design and characterization of RHOA interaction inhibitors to treat early-stage melanoma tumors - Grant n. 30631 financed by AIRC – Associazione Italiana Ricerca sul Cancro