ISIS Neutron and Muon Source Data Journal
This is a page describing data taken during an experiment at the ISIS Neutron and Muon Source. Information about the ISIS Neutron and Muon Source can be found at https://www.isis.stfc.ac.uk.
pH dependent structure of lipid layers containing Covid 19 vaccine ionisable lipids combined with molecular dynamics simulations
Abstract: In recent years, lipid nanoparticles (LNPs) have proven to be very successful platforms for drug delivery, due to the development of cationic ionisable lipids (CILs). Our understanding of LNPs, including distribution and interactions of the components, is limited and difficult to study in detail due to their complexity and heterogeneity within the formulation. Molecular dynamics (MD) simulations can offer detailed insights into the structure and behaviour of ionisable lipids within lipid layers, however these rely on accurate force fields in order to describe the interactions in the system. To ensure the accuracy of these parameters, high-quality experimental data is essential for validation. We propose to use neutron reflectometry to measure model lipid layers containing deuterated DOPC and either ALC-0315 or SM-102 (used in the Pfizer-BioNTech and Moderna Covid 19 vaccines respectively) in a range of pHs relevant to endosomal escape. This data will allow us to demonstrate the effect of pH on lipid layer structure and will be used to validate newly developed force fields of these CILs using our established calculation pipeline, which will then be made available to the MD community.
Principal Investigator: Dr Margaret Holme
Local Contact: Dr Luke Clifton
Experimenter: Dr Jennifer Gilbert
Experimenter: Ms Eleftheria Kosta
DOI: 10.5286/ISIS.E.RB2610629
ISIS Experiment Number: RB2610629
| Part DOI | Instrument | Public release date | Download Link |
|---|---|---|---|
| 10.5286/ISIS.E.RB2610629-1 | OFFSPEC | 08 June 2029 | Download |
Publisher: STFC ISIS Neutron and Muon Source
Data format: RAW/Nexus
Select the data format above to find
out more about it.
Data Citation
The recommended format for citing this dataset in a research
publication is as:
[author], [date], [title], [publisher],
[doi]
For Example:
Dr Margaret Holme et al; (2026): pH dependent structure of lipid layers containing Covid 19 vaccine ionisable lipids combined with molecular dynamics simulations, STFC ISIS Neutron and Muon Source, https://doi.org/10.5286/ISIS.E.RB2610629
Data is released under the CC-BY-4.0 license.
