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...

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Bibliographic Details
Published in:Membranes (Basel) 2021-07, Vol.11 (7), p.507
Main Authors: Zec, Nebojša, Mangiapia, Gaetano, Hendry, Alex C, Barker, Robert, Koutsioubas, Alexandros, Frielinghaus, Henrich, Campana, Mario, Ortega-Roldan, José Luis, Busch, Sebastian, Moulin, Jean-François
Format: Article
Language:English
Subjects:
Computer simulation
Computers
Density
Experiments
Mathematical models
Membranes
Molecular dynamics
molecular dynamics simulations
neutron reflectometry
Neutron scattering
Phospholipids
scattering length density profile
Simulation
small-angle neutron scattering
small-angle X-ray scattering
X-ray reflectometry
X-rays
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Summary: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.
ISSN:2077-0375
2077-0375
DOI:10.3390/membranes11070507