A PhD position in computational pharmaceutical science is available at the Department of Physics, Chemistry and Pharmacy (FKF) at the University of Southern Denmark (SDU). The project is funded by the Center for Pharmaceutical Data Science Education (CPDSE) and will be conducted under the supervision of Associate Professor Casper Steinmann.

The project concerns physics-based computational modeling of pharmaceutical formulations and molecular recognition processes relevant to drug delivery systems. The work focuses on molecular binding phenomena such as host–guest inclusion complexes and drug–excipient interactions that determine formulation stability and performance. The research will employ atomistic molecular modeling grounded in statistical mechanics to investigate binding thermodynamics and molecular interactions in formulation environments.

The position contributes to the development of pharmaceutical data science, integrating computational chemistry, molecular modeling, and quantitative analysis to strengthen data-driven approaches in pharmaceutical and chemical research. The project forms part of CPDSE’s broader effort to advance computational and data-scientific methodologies within pharmaceutical science.

Project background
Modern pharmaceutical formulations frequently depend on complex molecular interactions between active pharmaceutical ingredients and excipients, polymers, or supramolecular host systems. Predictive understanding of these interactions is essential for rational formulation design, but reliable theoretical models for these systems remain underdeveloped.

This PhD project will develop and evaluate physics-based computational models capable of describing molecular binding and thermodynamic behavior in pharmaceutical formulations. The research will examine the predictive accuracy of molecular simulation approaches for drug–excipient interactions and related host–guest inclusion systems, with particular emphasis on the statistical-mechanical foundations required for reliable thermodynamic predictions.

The project will contribute to establishing computational methodologies for studying formulation systems at the molecular scale and to strengthening the integration of computational modeling and pharmaceutical data science. Applicants are expected to propose a potential research direction within the overall theme of computational pharmaceutical science. The final project scope will be defined in dialogue with the supervisor.

Qualifications
We are seeking a candidate with a strong computational and theoretical background and an interest in applying physics-based modeling to problems in pharmaceutical science. Applicants must hold a M.Sc. degree in chemistry, physics, computational chemistry, pharmaceutical sciences, or a closely related discipline.

The candidate should have solid quantitative training in statistical mechanics and thermodynamics and demonstrated experience applying these principles in computational modeling of molecular systems. Applicants must also have practical experience with computational scientific workflows.

• Experience with scientific programming (Python or similar)

• Experience working in Linux-based computational environments

• Documented experience with high-performance computing (HPC) systems

• Background in statistical mechanics, thermodynamics, and molecular modeling

To read more about the PhD program at the Department of Physics, Chemistry and Pharmacy, read more here. 
Starting date: 1 September, 2026

Natural Science Research – Interdisciplinary Strength
The Department of Physics, Chemistry and Pharmacy is one of four departments at the Faculty of Science, SDU and is located in Odense. At the Department, we contribute to solving some of society’s greatest challenges within energy, environment, health, and sustainability. We succeed because we build bridges between disciplines and transcend traditional boundaries. Our interdisciplinary mindset is not only a fundamental condition, but also our strength. And it is a strength that ensures our research and education are recognized both nationally and internationally.

Our vision is to create and apply knowledge across the natural sciences. We are unique in housing research within physics, chemistry, and pharmacy under one department, which provides excellent opportunities to explore the intersections between these disciplines. Read more about our vision here.

 Application deadline: 15 May 2026 at 23:59 hours local Danish time

Please see the full call, including how to apply, on www.sdu.dk