1. Mutually Beneficial Combination of Molecular Dynamics Computer Simulations and Scattering Experiments
- Author
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Alexandros Koutsioubas, Gaetano Mangiapia, Henrich Frielinghaus, Mario Campana, Jose Luis Ortega-Roldan, Robert Barker, Alex C Hendry, Nebojša Zec, Sebastian Busch, and Jean-François Moulin
- Subjects
X-ray reflectometry ,Filtration and Separation ,02 engineering and technology ,TP1-1185 ,Neutron scattering ,01 natural sciences ,QD75 ,Article ,Chemical engineering ,ddc:570 ,0103 physical sciences ,Chemical Engineering (miscellaneous) ,Neutron ,scattering length density profile ,Reflectometry ,Physics ,neutron reflectometry ,small-angle neutron scattering ,010304 chemical physics ,QA76.76 ,Scattering ,Small-angle X-ray scattering ,Process Chemistry and Technology ,Chemical technology ,phospholipid membrane ,Scattering length ,molecular dynamics simulations ,021001 nanoscience & nanotechnology ,Small-angle neutron scattering ,QC20 ,Computational physics ,small-angle X-ray scattering ,QD473 ,TP155-156 ,Neutron reflectometry ,0210 nano-technology - 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.
- Published
- 2021
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