Mutually Beneficial Combination of Molecular Dynamics Computer Simulations and Scattering Experiments

Zec, N.; Mangiapia, G.; Hendry, A.C.; Barker, R.; Koutsioubas, A.; Frielinghaus, H.; Campana, M.; Ortega-Roldan, J.L.; Busch, S.; Moulin, J.

Journalpaper

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.

DOI Link to Publication

URL: https://publications.hereon.de/id/40266/
Authors:Zec, N., Mangiapia, G., Hendry, A.C., Barker, R., Koutsioubas, A., Frielinghaus, H., Campana, M., Ortega-Roldan, J.L., Busch, S., Moulin, J.
Year:2021
In: Membranes
Volume:11
Issue:7
Pages:507
Publisher:MDPI, Basel
Type:Journalpaper
ISSN: 2077-0375
Cite as: Zec, N.; Mangiapia, G.; Hendry, A.C.; Barker, R.; Koutsioubas, A.; Frielinghaus, H.; Campana, M.; Ortega-Roldan, J.L.; Busch, S.; Moulin, J.: Mutually Beneficial Combination of Molecular Dynamics Computer Simulations and Scattering Experiments. In: Membranes. Vol. 11 (2021) 7, 507. (DOI: /10.3390/membranes11070507)