The analysis of neutron reflectivity from Langmuir monolayers of lipids using molecular dynamics simulations: the role of lipid area
Biomolecular simulations are increasingly being used to generate detailed structural models to aid interpretation of neutron reflectometry (NR) data obtained from model biological membranes. Unlike globular systems, often studied by small-angle scattering, simulations of two-dimensional layers are s...
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The Royal Society
2025-03-01
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| Series: | Royal Society Open Science |
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| Online Access: | https://royalsocietypublishing.org/doi/10.1098/rsos.241727 |
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| author | Arwel V. Hughes Valeria Losasso Martyn Winn |
| author_facet | Arwel V. Hughes Valeria Losasso Martyn Winn |
| author_sort | Arwel V. Hughes |
| collection | DOAJ |
| description | Biomolecular simulations are increasingly being used to generate detailed structural models to aid interpretation of neutron reflectometry (NR) data obtained from model biological membranes. Unlike globular systems, often studied by small-angle scattering, simulations of two-dimensional layers are sensitive to the simulation cell used which constrains the system laterally. We perform a careful analysis of NR data obtained from a monolayer of the lipid distearoylphosphatidylcholine at the air–water interface and show that the fit of number density profiles obtained from atomistic molecular dynamics simulation to the experimental data is very sensitive to the assumed area per lipid (APL). We propose a protocol for obtaining a realistic isotherm by combining the experimental surface pressure corresponding to a reflectometry measurement with an APL obtained from the simulation that best fits that data. Finally, we demonstrate how downstream interpretation of the experimental sample, derived from structural and dynamic properties of the atomistic model, depends strongly on the correct choice of simulation cell. |
| format | Article |
| id | doaj-art-52db60ed2a3c4e4cbedec75fa937fa2a |
| institution | DOAJ |
| issn | 2054-5703 |
| language | English |
| publishDate | 2025-03-01 |
| publisher | The Royal Society |
| record_format | Article |
| series | Royal Society Open Science |
| spelling | doaj-art-52db60ed2a3c4e4cbedec75fa937fa2a2025-08-20T02:56:39ZengThe Royal SocietyRoyal Society Open Science2054-57032025-03-0112310.1098/rsos.241727The analysis of neutron reflectivity from Langmuir monolayers of lipids using molecular dynamics simulations: the role of lipid areaArwel V. Hughes0Valeria Losasso1Martyn Winn2ISIS Pulsed Neutron and Muon Source, Science and Technology Facilities Council, Rutherford Appleton Laboratory, Didcot, Oxfordshire OX11 OQX, UKScience and Technology Facilities Council, Daresbury Laboratory, Warrington WA4 4AD, UKScience and Technology Facilities Council, Research Complex at Harwell, Rutherford Appleton Laboratory, Didcot OX11 0FA, UKBiomolecular simulations are increasingly being used to generate detailed structural models to aid interpretation of neutron reflectometry (NR) data obtained from model biological membranes. Unlike globular systems, often studied by small-angle scattering, simulations of two-dimensional layers are sensitive to the simulation cell used which constrains the system laterally. We perform a careful analysis of NR data obtained from a monolayer of the lipid distearoylphosphatidylcholine at the air–water interface and show that the fit of number density profiles obtained from atomistic molecular dynamics simulation to the experimental data is very sensitive to the assumed area per lipid (APL). We propose a protocol for obtaining a realistic isotherm by combining the experimental surface pressure corresponding to a reflectometry measurement with an APL obtained from the simulation that best fits that data. Finally, we demonstrate how downstream interpretation of the experimental sample, derived from structural and dynamic properties of the atomistic model, depends strongly on the correct choice of simulation cell.https://royalsocietypublishing.org/doi/10.1098/rsos.241727neutron reflectivitylipid layersmolecular dynamics |
| spellingShingle | Arwel V. Hughes Valeria Losasso Martyn Winn The analysis of neutron reflectivity from Langmuir monolayers of lipids using molecular dynamics simulations: the role of lipid area Royal Society Open Science neutron reflectivity lipid layers molecular dynamics |
| title | The analysis of neutron reflectivity from Langmuir monolayers of lipids using molecular dynamics simulations: the role of lipid area |
| title_full | The analysis of neutron reflectivity from Langmuir monolayers of lipids using molecular dynamics simulations: the role of lipid area |
| title_fullStr | The analysis of neutron reflectivity from Langmuir monolayers of lipids using molecular dynamics simulations: the role of lipid area |
| title_full_unstemmed | The analysis of neutron reflectivity from Langmuir monolayers of lipids using molecular dynamics simulations: the role of lipid area |
| title_short | The analysis of neutron reflectivity from Langmuir monolayers of lipids using molecular dynamics simulations: the role of lipid area |
| title_sort | analysis of neutron reflectivity from langmuir monolayers of lipids using molecular dynamics simulations the role of lipid area |
| topic | neutron reflectivity lipid layers molecular dynamics |
| url | https://royalsocietypublishing.org/doi/10.1098/rsos.241727 |
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