scholarly journals Unraveling Local Structure of Molten Salts via X-ray Scattering, Raman Spectroscopy, and Ab Initio Molecular Dynamics

2021 ◽  
Author(s):  
Santanu Roy ◽  
Martin Brehm ◽  
Shobha Sharma ◽  
Fei Wu ◽  
Dmitry S. Maltsev ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Raman Spectroscopy ◽  
Ab Initio ◽  
Local Structure ◽  
Molten Salts ◽  
Ab Initio Molecular Dynamics ◽  
X Ray ◽  
X Ray Scattering ◽  
Ray Scattering

scholarly journals Water structure as a function of temperature from X-ray scattering experiments and ab initio molecular dynamics

2003 ◽  
Vol 5 (10) ◽  
pp. 1981 ◽  
Author(s):  
Greg Hura ◽  
Daniela Russo ◽  
Robert M. Glaeser ◽  
Teresa Head-Gordon ◽  
Matthias Krack ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Water Structure ◽  
Ab Initio Molecular Dynamics ◽  
X Ray ◽  
X Ray Scattering ◽  
Ray Scattering

Simulations of the Quartz(101̅1)/Water Interface: A Comparison of Classical Force Fields, Ab Initio Molecular Dynamics, and X-ray Reflectivity Experiments

2011 ◽  
Vol 115 (5) ◽  
pp. 2076-2088 ◽  
Author(s):  
A. A. Skelton ◽  
P. Fenter ◽  
J. D. Kubicki ◽  
D. J. Wesolowski ◽  
P. T. Cummings
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Force Fields ◽  
Ab Initio Molecular Dynamics ◽  
Water Interface ◽  
X Ray

Liquid Structure of 1-Ethyl-3-methylimidazolium Alkyl Sulfates by X-ray Scattering and Molecular Dynamics

2012 ◽  
Vol 116 (45) ◽  
pp. 13448-13458 ◽  
Author(s):  
Marina Macchiagodena ◽  
Fabio Ramondo ◽  
Alessandro Triolo ◽  
Lorenzo Gontrani ◽  
Ruggero Caminiti
Keyword(s):  
Molecular Dynamics ◽  
Liquid Structure ◽  
X Ray ◽  
X Ray Scattering ◽  
Alkyl Sulfates ◽  
Ray Scattering

Ab initio molecular dynamics study on local structure and dynamic properties of liquid Ni62Nb38 alloy

2021 ◽  
Vol 27 ◽  
pp. 102207
Author(s):  
Feiyun Chen ◽  
Chengcheng Cao ◽  
Qiu Zhong ◽  
Jianjun Liu ◽  
Liping Yang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Local Structure ◽  
Dynamic Properties ◽  
Ab Initio Molecular Dynamics

Structural refinement by restrained molecular-dynamics algorithm with small-angle X-ray scattering constraints for a biomolecule

2004 ◽  
Vol 37 (1) ◽  
pp. 103-109 ◽  
Author(s):  
Masaki Kojima ◽  
Alexander A. Timchenko ◽  
Junichi Higo ◽  
Kazuki Ito ◽  
Hiroshi Kihara ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Molecular Dynamics ◽  
Small Angle ◽  
Protein Structures ◽  
Saxs Data ◽  
X Ray ◽  
X Ray Scattering ◽  
Saxs Curve ◽  
Restrained Molecular Dynamics ◽  
Ray Scattering

A new algorithm to refine protein structures in solution from small-angle X-ray scattering (SAXS) data was developed based on restrained molecular dynamics (MD). In the method, the sum of squared differences between calculated and observed SAXS intensities was used as a constraint energy function, and the calculation was started from given atomic coordinates, such as those of the crystal. In order to reduce the contribution of the hydration effect to the deviation from the experimental (objective) curve during the dynamics, and purely as an estimate of the efficiency of the algorithm, the calculation was first performed assuming the SAXS curve corresponding to the crystal structure as the objective curve. Next, the calculation was carried out with `real' experimental data, which yielded a structure that satisfied the experimental SAXS curve well. The SAXS data for ribonuclease T1, a single-chain globular protein, were used for the calculation, along with its crystal structure. The results showed that the present algorithm was very effective in the refinement and adjustment of the initial structure so that it could satisfy the objective SAXS data.

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