Mutually Beneficial Combination of Molecular Dynamics Computer Simulations and Scattering Experiments

Autor: Nebojša Zec, Gaetano Mangiapia, Alex C. Hendry, Robert Barker, Alexandros Koutsioubas, Henrich Frielinghaus, Mario Campana, José Luis Ortega-Roldan, Sebastian Busch, Jean-François Moulin
Jazyk: angličtina
Rok vydání: 2021
Předmět:
Zdroj: Membranes, Vol 11, Iss 7, p 507 (2021)
Druh dokumentu: article
ISSN: 2077-0375
DOI: 10.3390/membranes11070507
Popis: 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.
Databáze: Directory of Open Access Journals