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Mutually Beneficial Combination of Molecular Dynamics Computer Simulations and Scattering Experiments.

ABSTRACT: 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.

SUBMITTER: Zec N 

PROVIDER: S-EPMC8304056 | biostudies-literature | 2021 Jul

REPOSITORIES: biostudies-literature

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Mutually Beneficial Combination of Molecular Dynamics Computer Simulations and Scattering Experiments.

Zec Nebojša N   Mangiapia Gaetano G   Hendry Alex C AC   Barker Robert R   Koutsioubas Alexandros A   Frielinghaus Henrich H   Campana Mario M   Ortega-Roldan José Luis JL   Busch Sebastian S   Moulin Jean-François JF  

Membranes 20210705 7

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 addresse  ...[more]

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