TY - JOUR
AU - Zec, Nebojša
AU - Mangiapia, Gaetano
AU - Hendry, Alex C.
AU - Barker, Robert
AU - Koutsioubas, Alexandros
AU - Frielinghaus, Henrich
AU - Campana, Mario
AU - Ortega-Roldan, José Luis
AU - Busch, Sebastian
AU - Moulin, Jean-François
TI - Mutually Beneficial Combination of Molecular Dynamics Computer Simulations and Scattering Experiments
JO - Membranes
VL - 11
IS - 7
SN - 2077-0375
CY - Basel
PB - MDPI
M1 - FZJ-2021-02847
SP - 507
PY - 2021
AB - 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.
LB - PUB:(DE-HGF)16
C6 - 34357157
UR - <Go to ISI:>//WOS:000676813600001
DO - DOI:10.3390/membranes11070507
UR - https://juser.fz-juelich.de/record/893808
ER -