Improving personal care products with advanced simulation

We’re working with Unilever, using advanced in-silico modelling capabilities to drive understanding into antimicrobial peptide interactions for future product development.


For personal care products like deodorant, shampoo or toothpaste to be effective, we need to be able to modulate the growth or activity of some of the body’s natural micro-organisms. Our bodies have already evolved ways to do this through the production of antimicrobial peptides (AMPs). Keratinocytes – present in our normal, healthy skin cells – produce AMPs which contribute to the skin’s ability to deter the overgrowth of undesirable micro-organisms. Discovering how AMPs exert their antimicrobial effect and translating this knowledge into consumer products which work in partnership with natural defence peptides is important to Unilever when identifying innovative sustainable technologies for consumers.


Researchers at the Hartree Centre built upon the existing laboratory testing work at Unilever by using advanced in-silico modelling techniques to identify strategies that work in harmony with natural AMPs. The team were able to simulate how AMPs and novel potentiator molecules interact with simulated bacterial members to control microbial growth in great detail. To demonstrate the specificity of the interaction to bacterial membranes, similar work was completed on model non-bacterial membranes.​


This approach – developed as part of the collaborative Innovation Return on Research (IROR) programme with IBM Research – generated new structural and mechanistic insights that he​lp answer why some small molecules display a synergy in working with the natural peptide to exert a greater effect and why others do not. Ultimately, this work has helped to generate a lead for a pipeline of new candidate materials with enhanced properties to be investigated further. This learning will help reap benefits from molecules currently under investigation and will help inform the pipeline of new material’s discovery.

“The ability to collaborate with the Hartree Centre and benefit from their expertise in high performance computing and simulation has provided fresh insights, advancing our understanding of antimicrobial peptides.”

Michael Hoptroff, Unilever​

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