Understanding membrane breakdown at anti-microbial polymer surfaces
Recent experimental work has indicated that carefully treated surfaces can act as anti-microbial surfaces, with many potential benefits in areas such as food preparation and health care. This project is about understanding, at a molecular level, the mechanisms involved with these surfaces and, in particular, how they can lead to cell membrane breakdown. The models to be used are coarse-grained molecular models that capture the molecular interactions between representative model membranes and treated polymer surfaces, but are sufficiently computationally tractable to allow the long time scales required to allow membrane damage to be simulated.
Summary of project results
Bede has been used to simulate liquid crystals, providing new insights into the structure of new phases of matter: the ferroelectric nematic phase and the nematic twist bend phase; and providing the first atomistc simulation study of the growth of a columnar liquid crystal phase. Unique insights have been used by simulating EPR probes in the columnar phase and simulating, for the first time EPR line signals in this phase directly from simulation. Bede has been used to provide insights into pharmaceutical (and pharmaceutical-related) crystals and amorphous materials, including studying the mobility of solvent molecules within these structures. This provides a direct way of enhancing the information that can be obtained from solid-state NMR studies of these materials. Bede has further been used to understand the interaction of soil-release polymers with model fabric surfaces. Helping design new molecules for biosourced, greener formulations.
How has your research benefitted from using Bede?
Our research has benefited hugely from the use of Bede. A lot of our work uses atomistic molecular dynamics simulations, these simulations are run far more efficiently on GPU systems than on CPU systems these days. We would not have been able to carry out much of our recent work without the use of Bede. Bede has helped deliver a series of high-profile papers within the group, with more due to come out in the next year.
Has using Bede meant you have been able to apply for more research funding?
Yes, I currently run a £4M EPSRC prosperity partnership, and further EPSRC grants are being written based on the work we have been able to do with Bede.
Publications
Surface Modification of Polyesters Using Biosourced Soil-Release Polymers. Starck, M., Fiandra, E. F., Binks, J., Si, G., Chilton, R., Sivik, M., Thompson, R. L., Li, J., Wilson, M. R., & Mahon, C. S. (2025). JACS Au, 5(2), 666-674. https://doi.org/10.1021/jacsau.4c00908
Computational predictions of interfacial tension, surface tension, and surfactant adsorption isotherms. Li, J., Amador, C., & Wilson, M. R. (2024) Physical Chemistry Chemical Physics, 26(15), 12107-12120. https://doi.org/10.1039/d3cp06170a
Unravelling Guest Dynamics in Crystalline Molecular Organics Using 2 H Solid-State NMR and Molecular Dynamics Simulation. Erastova, V., Evans, I. R., Glossop, W. N., Guryel, S., Hodgkinson, P., Kerr, H. E., Oganesyan, V. S., Softley, L.K., Wickins, H. M., & Wilson, M. R. (2024). Journal of the American Chemical Society, 146(27), 18360-18369. https://doi.org/10.1021/jacs.4c03246
Computer Simulations of a Twist Bend Nematic (NTB): A Coarse-Grained Simulation of the Phase Behaviour of the Liquid Crystal Dimer CB7CB. Wilson, M. R., & Yu, G. (2023). Crystals, 13(3), https://doi.org/10.3390/cryst13030502
Molecular simulation approaches to the study of thermotropic and lyotropic liquid crystals. Wilson, M.R., Yu, G., Potter, T. D., Walker, M., Gray, S. J., Li, J., & Boyd, N. J. (2022). Crystals,12(5), Article 685. https://doi.org/10.3390/cryst12050685
All-atom simulations of bent liquid crystal dimers: the twist-bend nematic phase and insights into conformational chirality. Yu, G., & Wilson, M. R.(2022). Soft Matter, 18(15), 3087-3096. https://doi.org/10.1039/d2sm00291d
