This title appears in the Scientific Report :
2021
Please use the identifier:
http://hdl.handle.net/2128/28023 in citations.
Please use the identifier: http://dx.doi.org/10.3390/membranes11070507 in citations.
Mutually Beneficial Combination of Molecular Dynamics Computer Simulations and Scattering Experiments
Mutually Beneficial Combination of Molecular Dynamics Computer Simulations and Scattering Experiments
We showcase the combination of experimental neutron scattering data and molecular dynamics (MD) simulations for exemplary phospholipid membrane systems. Neutron and X-ray reflectometry and small-angle scattering measurements are determined by the scattering length density profile in real space, but it...
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Personal Name(s): | Zec, Nebojša |
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Mangiapia, Gaetano / Hendry, Alex C. / Barker, Robert / Koutsioubas, Alexandros / Frielinghaus, Henrich / Campana, Mario / Ortega-Roldan, José Luis / Busch, Sebastian (Corresponding author) / Moulin, Jean-François | |
Contributing Institute: |
Heinz Maier-Leibnitz Zentrum; MLZ JCNS-4; JCNS-4 Neutronenstreuung; JCNS-1 JCNS-FRM-II; JCNS-FRM-II |
Published in: | Membranes, 11 (2021) 7, S. 507 |
Imprint: |
Basel
MDPI
2021
|
DOI: |
10.3390/membranes11070507 |
Document Type: |
Journal Article |
Research Program: |
Materials – Quantum, Complex and Functional Materials Jülich Centre for Neutron Research (JCNS) (FZJ) |
Subject (ZB): | |
Link: |
OpenAccess |
Publikationsportal JuSER |
Please use the identifier: http://dx.doi.org/10.3390/membranes11070507 in citations.
We showcase the combination of experimental neutron scattering data and molecular dynamics (MD) simulations for exemplary phospholipid membrane systems. Neutron and X-ray reflectometry and small-angle scattering measurements are determined by the scattering length density profile in real space, but it is not usually possible to retrieve this profile unambiguously from the data alone. MD simulations predict these density profiles, but they require experimental control. Both issues can be addressed simultaneously by cross-validating scattering data and MD results. The strengths and weaknesses of each technique are discussed in detail with the aim of optimizing the opportunities provided by this combination. |