Computational tools can be used to predict structures of modular VLPs and their epitopes.
Computational tools can be used to predict structures of modular VLPs and their epitopes.

Project keywords

Computational, Bioengineering, Virus-like particle, Molecular Dynamics, Antigen, Homology Modelling, Biosurfactant, Structure Prediction, Epitope, Nanoemulsion, Nanobiotechnology, Health

Project summary

The Computational Bioengineering theme within the Centre for Biomolecular Engineering (CBE) is lead by Dr Natalie Connors.  This group’s research focuses on prediction, design, and fundamental understanding of peptides and proteins to complement experimental investigations within the Vaccine Engineering and Tailorable Nanoemulsions themes within CBE.

Bioinformatics, computational modelling and molecular dynamics (MD) simulations enable the atomic-scale modelling of bioengineered modular virus-like particles (VLPs) and modular capsomeres which present epitopes of infectious and chronic diseases, such as Influenza, Group A Streptococcus, and Rotavirus.  Translation of the epitope antigen into an immunogenic vaccine largely depends on the structural conformation of the antigen once inserted into the modular capsomere or VLP.  Without native structural presentation, appropriate immunogenic response to the target pathogen is unlikely.  These computational tools allow us to predict, design, and understand the structural properties of vaccine subunits and the modularised epitopes, enabling the development of efficacious modular capsomere and VLP vaccines.

MD simulation is also utilised to gain fundamental understanding of the behaviour of functional biosurfactant peptides an atomic level.  The behaviour of this class of four-helix bundled biosurfactants, and their resulting nanoemulsions, has been experimentally characterised, however experiments are unable to provide the detail required to understand the interactions at the molecular level.  MD simulation enables atomic-scale calculation of the dynamics of the biosurfactant peptides in a given system, which will enable informed design for specific function.

The convergence of computational science and experimental science has proven to be a major driving force in the advancement of all areas of scientific research; this project furthers this advance towards bioengineered vaccines, and tailorable nanoemulsions.

Project contacts

Lead investigator Dr Natalie Connors
Contact email


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