Molecular Dynamics and EPR spectroscopy on lipid bilayers: new approaches to study biological membranes
Lead Research Organisation:
Durham University
Department Name: Chemistry
Abstract
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People |
ORCID iD |
| Mark Wilson (Principal Investigator) |
Publications
Catte A
(2018)
Antimicrobial action of the cationic peptide, chrysophsin-3: a coarse-grained molecular dynamics study.
in Soft matter
Catte A
(2018)
Direct Prediction of EPR Spectra from Lipid Bilayers: Understanding Structure and Dynamics in Biological Membranes.
in Chemphyschem : a European journal of chemical physics and physical chemistry
| Description | We have proved that it is possible to use multi-scale molecular simulation to simulate EPR line-shapes for probe molecules in lipid bilayers. We have demonstrated the sensitivity of spectra to the orientational order of the probe and the lipid environment. We are thus able to use EPR to report on orientational order and molecular environment in a lipid bilayer. In addition we have been able to use coarse-grained molecular simulations to show how anti-microbial peptides are able to disrupt bilayers by aggregating at the surface of a bilayer and extracting lipids (detergent action), and forming membrane pores. |
| Exploitation Route | EPR spectra can now be used to report on the structure of lipid bilayers. |
| Sectors | Chemicals,Pharmaceuticals and Medical Biotechnology |
| URL | https://community.dur.ac.uk/mark.wilson/ |
| Description | What we learnt from the project in relation to membrane simulation at a coarse-grained level is now being used in a joint project with P&G to help devise ways of screening molecules for membrane permeability. |
| First Year Of Impact | 2021 |
| Sector | Chemicals |
| Impact Types | Economic |
| Description | Understanding partioning of molecules into membranes |
| Organisation | Procter & Gamble |
| Country | United States |
| Sector | Private |
| PI Contribution | We use simulation models to make predictions of the partitioning of molecules into membranes. |
| Collaborator Contribution | The collaborators fund the research and supply the molecules for study, together with providing experimental data to validate the modelling. |
| Impact | There are not yet outcomes from the results as the project is fairly new. The key outcome we are hoping to make is to produce a new tool for screening molecules for our collaborators. |
| Start Year | 2021 |