Scientific position

Postdoctoral position in molecular modelling for computer-aided drug design

Pavel Hobza Group
Non-Covalent Interactions

Job description

We are looking for a talented computational scientist with experience in molecular modelling and molecular dynamics (MD) simulations to apply them within our drug design project based on quantum chemistry.

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

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 structure-based 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].

Our team is now working on consolidating the approach and making it applicable to a broader range of problems. This requires improving and extending our scoring protocol, e.g., by state-of-the-art techniques tackling the system flexibility (i.e., molecular dynamics, simulated annealing, quenching, docking) and consequent large-scale testing on diverse protein-ligand systems. This would be the main occupation of the new postdoc.


  • PhD or equivalent degree in Chemistry, Physics, Biophysics or related disciplines
  • Strong background in molecular modeling, MD simulations and docking algorithms
  • Good oral and written communication skills in English
  • History of innovation and accomplishment
  • Experience in scientific/engineering programming (Bash scripting/Python) is a plus

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
  • 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

Starting date

set for September 2022 but is negotiable until Q1 2023

How to apply

Please send a cover letter and CV to the project supervisor Dr. Jan Rezac:

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