Postdoctoral position in software development for quantum chemistry in drug design

Group: Noncovalent Interactions (Prof. Pavel Hobza)

We are looking for a talented computational scientist for a postdoctoral fellowship in our computer-aided drug design project. His/her main task will be the software implementation of the computational workflow developed in the group.

IOCB is an internationally recognized research institution, one of the leaders in the country. With a focus on medicinal chemistry and a strong computational department, it provides a perfect setting for research in computer-aided drug design.

Computer-aided drug design is an attractive interdisciplinary scientific area with outreach to practical applications. It aims at computational predictions of the biological activity of potential drugs, speeding up their development.

In our team, we have long-term experience with the computational study of biomolecular interactions. In the past decade, we have developed a unique computational protocol that brings accurate and efficient quantum-mechanical calculations to computer-aided drug design. We have demonstrated that in multiple cases, our approach significantly outperforms other methods used in the field – for example, see our recent review [Pecina, A. et al., ChemPlusChem 2020, 85, 2362-2371].

Now, we are working on consolidating the approach and making it applicable to a broader range of problems. This requires extending and improving our software tools, which would be the main occupation of the new postdoc.


  • PhD degree in related field
  • Experience in computational chemistry, cheminformatics or bioinformatics
  • Advanced programming expertise (Python)
  • Good oral and written communication skills in English

We offer:

  • Competitive financial remuneration
  • Full-time fixed-term contract for 1 year, with the potential of extension
  • 5 weeks of vacation plus 3 sick days
  • Health insurance and full benefits package incl. contribution to supplementary pension insurance and contribution to sports/culture/leisure time
  • Meals subsidy by means of meal voucher lump sum
  • Financial support for mothers with young children
  • Located in the stunning city of Prague, our research facilities feature a state-of-the-art instrumentation portfolio

Additional information:

  • The position is available as of June 2022

How to apply:

Please send a cover letter and CV to the project supervisor Dr. Jan Rezac: Tato e-mailová adresa je chráněna před spamboty. Pro její zobrazení musíte mít povolen Javascript..



The Institute of Organic Chemistry and Biochemistry of the Czech Academy of Sciences / IOCB Prague is a leading internationally recognized scientific institution whose primary mission is the pursuit of basic research in chemical biology and medicinal chemistry, organic and materials chemistry, chemistry of natural substances, biochemistry and molecular biology, physical chemistry, theoretical chemistry, and analytical chemistry. An integral part of the IOCB Prague’s mission is the implementation of the results of basic research in practice. Emphasis on interdisciplinary research gives rise to a wide range of applications in medicine, pharmacy, and other fields.