scholarly journals Integrating solvation shell structure in experimentally driven molecular dynamics using x-ray solution scattering data

2020 ◽  
Vol 152 (20) ◽  
pp. 204115 ◽  
Author(s):  
Darren J. Hsu ◽  
Denis Leshchev ◽  
Irina Kosheleva ◽  
Kevin L. Kohlstedt ◽  
Lin X. Chen
Keyword(s):  
Molecular Dynamics ◽  
Shell Structure ◽  
Solvation Shell ◽  
Scattering Data ◽  
X Ray

scholarly journals Combining molecular dynamics simulations with small-angle X-ray and neutron scattering data to study multi-domain proteins in solution

2020 ◽  
Vol 16 (4) ◽  
pp. e1007870 ◽  
Author(s):  
Andreas Haahr Larsen ◽  
Yong Wang ◽  
Sandro Bottaro ◽  
Sergei Grudinin ◽  
Lise Arleth ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Neutron Scattering ◽  
Molecular Dynamics Simulations ◽  
Small Angle ◽  
Scattering Data ◽  
X Ray ◽  
Dynamics Simulations

Collective motions of myosin head derived from backbone molecular dynamics and combination with X-ray solution scattering data

2001 ◽  
Vol 22 (16) ◽  
pp. 1983-1994 ◽  
Author(s):  
Junichi Higo ◽  
Yasunobu Sugimoto ◽  
Katsuzo Wakabayashi ◽  
Haruki Nakamura
Keyword(s):  
Molecular Dynamics ◽  
Myosin Head ◽  
Scattering Data ◽  
X Ray ◽  
Collective Motions

scholarly journals Mutually Beneficial Combination of Molecular Dynamics Computer Simulations and Scattering Experiments

Membranes ◽  
2021 ◽  
Vol 11 (7) ◽  
pp. 507
Author(s):  
Nebojša Zec ◽  
Gaetano Mangiapia ◽  
Alex C. Hendry ◽  
Robert Barker ◽  
Alexandros Koutsioubas ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Scattering Length ◽  
Md Simulations ◽  
Real Space ◽  
Scattering Data ◽  
Phospholipid Membrane ◽  
Density Profiles ◽  
X Ray ◽  
Angle Scattering ◽  
Scattering Measurements

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.

scholarly journals Interpretation of Solution X-Ray Scattering Data by Molecular Dynamics

2015 ◽  
Vol 108 (2) ◽  
pp. 191a
Author(s):  
Po-chia Chen ◽  
Levin Brinkmann ◽  
Jochen S. Hub
Keyword(s):  
Molecular Dynamics ◽  
Scattering Data ◽  
X Ray ◽  
X Ray Scattering ◽  
Ray Scattering
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