Cargando…

Mutually Beneficial Combination of Molecular Dynamics Computer Simulations and Scattering Experiments

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...

Descripción completa

Detalles Bibliográficos
Autores principales: Zec, Nebojša, Mangiapia, Gaetano, Hendry, Alex C., Barker, Robert, Koutsioubas, Alexandros, Frielinghaus, Henrich, Campana, Mario, Ortega-Roldan, José Luis, Busch, Sebastian, Moulin, Jean-François
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2021
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8304056/
https://www.ncbi.nlm.nih.gov/pubmed/34357157
http://dx.doi.org/10.3390/membranes11070507
Descripción
Sumario: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.