Mutually Beneficial Combination of Molecular Dynamics Computer Simulations and Scattering Experiments
Nebojša Zec,
Gaetano Mangiapia,
Alex C. Hendry,
Robert Barker,
Alexandros Koutsioubas,
Henrich Frielinghaus,
Mario Campana,
José Luis Ortega-Roldan,
Sebastian Busch,
Jean-François Moulin
Affiliations
Nebojša Zec
German Engineering Materials Science Centre (GEMS) at Heinz Maier-Leibnitz Zentrum (MLZ), Helmholtz-Zentrum Hereon, Lichtenbergstr. 1, 85748 Garching bei München, Germany
Gaetano Mangiapia
German Engineering Materials Science Centre (GEMS) at Heinz Maier-Leibnitz Zentrum (MLZ), Helmholtz-Zentrum Hereon, Lichtenbergstr. 1, 85748 Garching bei München, Germany
Alex C. Hendry
School of Biosciences, University of Kent, Canterbury CT2 7NJ, UK
Robert Barker
School of Physical Sciences, University of Kent, Canterbury CT2 7NH, UK
Alexandros Koutsioubas
Jülich Centre for Neutron Science (JCNS) at Heinz Maier-Leibnitz Zentrum (MLZ), Forschungszentrum Jülich, Lichtenbergstr. 1, 85748 Garching bei München, Germany
Henrich Frielinghaus
Jülich Centre for Neutron Science (JCNS) at Heinz Maier-Leibnitz Zentrum (MLZ), Forschungszentrum Jülich, Lichtenbergstr. 1, 85748 Garching bei München, Germany
Mario Campana
ISIS Neutron and Muon Facility, Rutherford Appleton Laboratory, Science & Technology Facilities Council, Didcot OX11 0QX, UK
José Luis Ortega-Roldan
School of Biosciences, University of Kent, Canterbury CT2 7NJ, UK
Sebastian Busch
German Engineering Materials Science Centre (GEMS) at Heinz Maier-Leibnitz Zentrum (MLZ), Helmholtz-Zentrum Hereon, Lichtenbergstr. 1, 85748 Garching bei München, Germany
Jean-François Moulin
German Engineering Materials Science Centre (GEMS) at Heinz Maier-Leibnitz Zentrum (MLZ), Helmholtz-Zentrum Hereon, Lichtenbergstr. 1, 85748 Garching bei München, Germany
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.
