Centre for Health and Bioinformatics


Dr Agnieszka Bronowska

Senior Lecturer in Computational Medicinal Chemistry


I am a Senior 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 protein-RNA interactions. I am particularly interested in development of allosteric inhibitors and in mapping of novel, cryptic "druggable" sites. My group is pursuing atomistic molecular dynamics simulations, coarse-grain simulations, and molecular docking calculations to study relationships between structure, dynamics, and biological function of relevant protein targets. We are also providing molecular simulation support to projects within the School of Natural and Environmental Sciences 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

  • Structure-guided targeting of oxidised cysteine thiols using computational approaches.
  • Kynurenine pathway as a target in treatment strategies for infectious diseases, Alzheimer disease, and for cancer research, in particular triple-negative breast cancer (TNBC).
  • Structure, dynamics, and molecular mechanism of activation of aryl hydrocarbon receptor (AHR) and related transcription factors containing PAS domains.
  • Dynamic allostery, cryptic binding sites, and dynamic switches in macromolecular interactions.
  • “Drugging the undruggable” - probing the dynamics of intrinsically disordered proteins 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.
  • Structure-based development of allosteric inhibitors of STAT3 for the treatment of triple-negative breast cancer (TNBC).
  • Multiscale modelling of human-specific variant of acetylcholine nicotinic alpha7 receptor and development of small molecule ligands to selectively target nicotinic receptors.
  • Targeting WIP1 for cancer research.
  • PREP as a target for covalent inhibitors targeting cysteine thiols for development of therapeutics and imaging agents.
  • Sigma-1 receptors in neurodegeneration and modelling of disease-linked variants of human sigma-1.


I am a Module Leader of CHY8825 (Proteins as Drug Targets).

I teach in the following modules: CHY2001, CHY2102, CHY3011, CHY3108, CHY8812, CHY8825, CHY8828, CHY8830, NES8002.

I am the Drug Chemistry MSc (PGT) Degree Programme Director.

I am enthusiastic about mentoring any motivated project students with an interest in molecular simulations (all-atom and coarse-grain molecular dynamics), 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).