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| Hauptseite > Publikationsdatenbank > Mutually Beneficial Combination of Molecular Dynamics Computer Simulations and Scattering Experiments > print |
| Hauptseite > Publikationsdatenbank > Mutually Beneficial Combination of Molecular Dynamics Computer Simulations and Scattering Experiments > print |
| 001 | 893808 | ||
| 005 | 20210810182028.0 | ||
| 024 | 7 | _ | |a 10.3390/membranes11070507 |2 doi |
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| 037 | _ | _ | |a FZJ-2021-02847 |
| 041 | _ | _ | |a English |
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| 100 | 1 | _ | |a Zec, Nebojša |0 0000-0003-4824-7988 |b 0 |
| 245 | _ | _ | |a Mutually Beneficial Combination of Molecular Dynamics Computer Simulations and Scattering Experiments |
| 260 | _ | _ | |a Basel |c 2021 |b MDPI |
| 336 | 7 | _ | |a article |2 DRIVER |
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| 336 | 7 | _ | |a Journal Article |b journal |m journal |0 PUB:(DE-HGF)16 |s 1625651881_26955 |2 PUB:(DE-HGF) |
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| 336 | 7 | _ | |a Journal Article |0 0 |2 EndNote |
| 520 | _ | _ | |a 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. |
| 536 | _ | _ | |a 6G4 - Jülich Centre for Neutron Research (JCNS) (FZJ) (POF4-6G4) |0 G:(DE-HGF)POF4-6G4 |c POF4-6G4 |f POF IV |x 0 |
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| 650 | 1 | 7 | |a Polymers, Soft Nano Particles and Proteins |0 V:(DE-MLZ)GC-1602-2016 |2 V:(DE-HGF) |x 0 |
| 693 | _ | _ | |a Forschungs-Neutronenquelle Heinz Maier-Leibnitz |e KWS-1: Small angle scattering diffractometer |f NL3b |1 EXP:(DE-MLZ)FRMII-20140101 |0 EXP:(DE-MLZ)KWS1-20140101 |5 EXP:(DE-MLZ)KWS1-20140101 |6 EXP:(DE-MLZ)NL3b-20140101 |x 0 |
| 693 | _ | _ | |a Forschungs-Neutronenquelle Heinz Maier-Leibnitz |e MARIA: Magnetic reflectometer with high incident angle |f NL5N |1 EXP:(DE-MLZ)FRMII-20140101 |0 EXP:(DE-MLZ)MARIA-20140101 |5 EXP:(DE-MLZ)MARIA-20140101 |6 EXP:(DE-MLZ)NL5N-20140101 |x 1 |
| 700 | 1 | _ | |a Mangiapia, Gaetano |0 P:(DE-Juel1)166565 |b 1 |
| 700 | 1 | _ | |a Hendry, Alex C. |0 P:(DE-HGF)0 |b 2 |
| 700 | 1 | _ | |a Barker, Robert |0 0000-0002-8645-5385 |b 3 |
| 700 | 1 | _ | |a Koutsioubas, Alexandros |0 P:(DE-Juel1)158075 |b 4 |
| 700 | 1 | _ | |a Frielinghaus, Henrich |0 P:(DE-Juel1)130646 |b 5 |
| 700 | 1 | _ | |a Campana, Mario |0 0000-0002-2151-4110 |b 6 |
| 700 | 1 | _ | |a Ortega-Roldan, José Luis |0 0000-0002-6316-4390 |b 7 |
| 700 | 1 | _ | |a Busch, Sebastian |0 0000-0002-9815-909X |b 8 |e Corresponding author |
| 700 | 1 | _ | |a Moulin, Jean-François |0 0000-0003-2508-2607 |b 9 |
| 773 | _ | _ | |a 10.3390/membranes11070507 |g Vol. 11, no. 7, p. 507 - |0 PERI:(DE-600)2614641-1 |n 7 |p 507 |t Membranes |v 11 |y 2021 |x 2077-0375 |
| 856 | 4 | _ | |u https://juser.fz-juelich.de/record/893808/files/179.pdf |y OpenAccess |
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