School of Natural and Environmental Sciences

Staff Profile

Dr Agnieszka Bronowska

Lecturer in Computational Medicinal Chem


I am currently a Lecturer in Computational Medicinal Chemistry in the School of Natural and Environmental Sciences, Newcastle University.  My research interests revolve around thermodynamics-based drug design as a strategy to inhibit ligand-protein, protein-protein, and macromolecule-surface interactions. I am particularly interested in development of allosteric inhibitors. My group is pursuing molecular simulations, quantum chemical calculations, and studies of relationships between structure, dynamics, and biological function of protein-ligand complexes involved in neurodegeneration, chronic inflammation, and cancer, such as IDO1 and other kynurenine pathway enzymes, aryl hydrocarbon receptor (AHR), Hsp90, and mTOR complex. We are also providing molecular simulation support to projects within the School of Chemistry and the Northern Institute for Cancer Research (NICR).

Prior to taking up my appointment in Newcastle I was an Independent BIOMS Research Fellow at the University of Heidelberg, Germany, and earlier a post-doctoral fellow at Heidelberg Institute for Theoretical Studies, where I worked from 2009 in the group of Professor Frauke Graeter, a visiting scientist at the Institute of Biochemistry and Organic Chemistry in Prague, Czech Republic, where I worked with Professor Pavel Hobza, and a post-doctoral researcher at the University of Leeds, in a group of Professor Steve Homans.


M.Sc. in theoretical chemistry, University of Warsaw, Poland

Ph.D. in computational medicinal chemistry, University of Warsaw, Poland


My current research projects include, among others:

Kynurenine pathway as a target in treatment strategies for infectious diseases, Alzheimer disease, and for cancer research.

Structure, dynamics, and molecular mechanism of activation of aryl hydrocarbon receptor (AHR) and structure-based development of its antagonists.

Dynamic allostery, allosteric bonds, transient binding sites, and dynamic switches in macromolecular interactions.

 “Drugging the undruggable” - probing the dynamics of intrinsically disordered proteins on long (multi-microseconds) time scales in order to develop inhibitors of misfolding and aggregation and potential drugs for neurodegenerative diseases.

Halogen-bonding in molecular recognition. Rational design of halogenated cancer therapeutics and new materials with desired properties.

Repositioning of existing drugs for treatment of chronic and infectious diseases.


I am enthusiastic about mentoring any motivated project students with an interest in molecular simulations (all-atom and coarse-grain molecular dynamics, Monte Carlo simulations, kinetic modelling), molecular docking calculations, virtual screening, protein modelling, and any other aspect of computational biophysics and structure-based drug design.

I am experienced in mentoring students with disabilities (hard of hearing/deaf, autism spectrum disorders, learning difficulties).