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Mutually Beneficial Combination of Molecular Dynamics Computer Simulations and Scattering Experiments

Barker, Robert, Zec, Nebojša, Mangiapia, Gaetano, Hendry, Alex C., Koutsioubas, Alexandros, Frielinghaus, Henrich, Campana, Mario, Ortega-Roldan, Jose L., Busch, Sebastian, Moulin, Jean-François and others. (2021) Mutually Beneficial Combination of Molecular Dynamics Computer Simulations and Scattering Experiments. Membranes, 11 . Article Number 507. ISSN 2077-0375. (doi:10.3390/membranes11070507) (KAR id:89669)


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.

Item Type: Article
DOI/Identification number: 10.3390/membranes11070507
Uncontrolled keywords: neutron reflectometry; X-ray reflectometry; small-angle neutron scattering; small-angle X-ray scattering; molecular dynamics simulations; scattering length density profile; phospholipid membrane
Subjects: Q Science > QA Mathematics (inc Computing science) > QA 76 Software, computer programming, > QA76.76 Computer software
Q Science > QC Physics > QC20 Mathematical Physics
Q Science > QD Chemistry > QD473 Physical properties in relation to structure
Q Science > QD Chemistry > Analytical Chemistry
Divisions: Divisions > Division of Natural Sciences > Biosciences
Divisions > Division of Natural Sciences > Physics and Astronomy
Depositing User: Robert Barker
Date Deposited: 07 Aug 2021 13:47 UTC
Last Modified: 14 Nov 2022 23:13 UTC
Resource URI: (The current URI for this page, for reference purposes)

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