ppOrganisation/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 /p h3Offer Description /h3 pCommitment contract: 1-year, renewable collaboration contract /p pbStep into a world of endless possibilities, together let’s leave something for the future! /b /p pAt 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. /p pWe 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. /p h3THE ROLE /h3 pThe 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. /p pThe 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. /p pGood 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. /p pThe 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. /p pWithin the team, your main responsibilities will be: /p ul liMolecular modelling, simulations (coupled to Machine Learning) of small molecule drugs and complex protein/nucleic acid complexesulliIn particular: Classical MD, docking and virtual screening, FEP calculations and enhanced sampling simulations. /li /ul /li liWrite research papers and, when appropriate, opensource software to fully reproduce the results presented in the papers. /li liPresent and share your work to the team. /li /ul h3ESSENTIAL REQUIREMENT /h3 ul liA PhD in Chemistry, Physics or related disciplines; /li liExperience on simulations and/or machine learning,

and computer-aided drug design /li liExperience in method development, programming and scripting abilities are highly desirable /li liGood record of publications in top tier conferences/journals in ML and/or Comp. Chemistry; /li liStrong Programming skills (Python, TensorFlow, etc.) and problem-solving attitude; /li liThe ability to properly report, organize and publish your research results; /li liDocumented experience in coaching junior scientists /li liGood command in spoken and written English /li /ul h3ADDITIONAL SKILL /h3 ul liExperience on machine learning and simulations ofbiological systems. /li liKnowledge of molecular modeling related to drug design /li liPossess a sense of scientific curiosity and be capable of mastering new computational methods, as required. /li liStrong problem-solving attitude /li liHigh motivation to learn /li liSpirit of innovation and creativity /li liGood in time and priority management /li liAbility to work in a challenging and international environment /li liAbility to work independently and collaboratively in a highly interdisciplinary environment /li /ul h3COMPENSATION PACKAGE /h3 ul liA yearly gross salary ranging between 30.000,00 and 36.500,00 euro /li liPrivate health care coverage depending on your role and contract /li liCandidates 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. /li /ul pThis 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 /p /p #J-18808-Ljbffr

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

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