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Chemistry Rebecca Notman Group

Rebecca Notman Group

Molecular simulations of Biomolecules and the Bio-Nano Interface

We use molecular dynamics computer simulations to investigate biomolecular systems with a range of important applications in biomedicine, pharmaceutical science and materials science. Our work aims to rationalise and predict properties and behaviour from molecular structure using molecular simulations.

Image depicting research interests in lipid membranes, proteins and the interface between biological and nanoscale materials.

Modelling the Barrier and Elastic Properties of Skin

A particular focus of our current research is on understanding the barrier and elastic properties of skin, which is important for numerous applications including new treatments for skin diseases, transdermal drug delivery (e.g. using patches), innovative touch technologies and the safety and risk assessment of chemicals.

Selected References

  • Mechaisms of the Drug Penetration Enhancer Propylene Glycol Interacting with Skin Lipid Mebranes, J. Mistry and R Notman, J. Phys. Chem. B, 2024.
  • Permeation Pathways through Lateral Domains in Model Membranes of Skin Lipids, A Del Regno and R Notman, Phys. Chem. Chem. Phys., 2018, 20, 2162-2174 (abstract).
  • Complete structure of an epithelial keratin dimer: implications for intermediate filament assembly, DJ Bray, TR Walsh, MG Noro and R Notman, PloS one, 2015, 10, 1 (abstract and full text).
  • Ethanol induces the formation of water-permeable defects in model bilayers of skin lipids, R Thind, DW O'Neill, A Del Regno and R Notman, Chemical Communications, 2015, 51, 5406-5409 (abstract).

Elucidating the Structure-Function Relationship of Functional Peptides

We collaborate with colleagues in synthetic chemistry and biophysical chemistry to understand the effects of chemical modifications on the structure, dynamics, physiochemical properties and biology of peptides.

Selected References

  • Impact of oxetane incorporation on the structure and stability of alpha-helical peptides, ES Jayawant, JD Beadle, I Wilkening, P Raubo, M Shipman, R Notman and AM Dixon, Phys. Chem. Chem. Phys., 2020, 22, 25075-25083 (abstract).
  • Macrocyclisation of small peptides enabled by oxetane incorporation, S Roesner, GJ Saunders, I Wilkening, E Jayawant, JV Geden, P Kerby, AM Dixon, R Notman and M Shipman, Chem. Sci. 2019, 10, 2465-2472 (abstract).

Nanomaterials Assembly and Transit Across Biological Barriers

We also have an ongoing programme of work to elucidate the interactions of nanoparticles or other self-assembled nanomaterials with biological membranes, for applications in drug delivery and nanomedicine.

Selected References

  • Comparison of umbrella sampling and steered molecular dynamics methods for computing free energy profiles of aromatic substrates through phospholipid bilayers, SY Noh, R Notman, J. Chem. Phys. 2020, 153, 034115 (abstract).
  • The aggregation of striped nanoparticles in mixed phospholipid bilayers, SY Noh, A Nash, R Notman, Nanoscale 2020, 12, 4868-4881 (abstract).


Click here for full publication list


  • Welcome to Dr Charlotte Bouquiaux who is joining us as a Research Fellow to develop methods to simulate mixtures of lipids in bilayers. (Apr 2024)
  • Congratulations to Eleanor Jayawant for getting a futher paper on her PhD work accepted to Chemistry - A European Journal. (Mar 2024)
  • Congratulations to Jade for getting the first paper from her PhD research accepted to J. Phys. Chem. B. (Mar 2024)
  • Welcome to Louise who is joining us to carry our her MChem project this year. (Oct 2023)
  • Congratulations to Jade for winning a poster prize at the CCP5 Annual General Meeting 2023! (Sep 2023)