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

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

2012 ◽  
Vol 117 (1) ◽  
pp. 473-473 ◽  
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

Liquid Structure of 1-Propanol by Molecular Dynamics Simulations and X-Ray Scattering

2004 ◽  
Vol 33 (6/7) ◽  
pp. 797-809 ◽  
Author(s):  
Isao Akiyama ◽  
Masaya Ogawa ◽  
Keiichi Takase ◽  
Toshiyuki Takamuku ◽  
Toshio Yamaguchi ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Liquid Structure ◽  
X Ray ◽  
X Ray Scattering ◽  
Dynamics Simulations ◽  
Ray Scattering

Liquid structure of N-butyl-N-methylpyrrolidinium bis-(trifluoromethanesulfonyl) amide ionic liquid studied by large angle X-ray scattering and molecular dynamics simulations

2008 ◽  
Vol 143 (1) ◽  
pp. 2-7 ◽  
Author(s):  
Shuhei Fukuda ◽  
Munetaka Takeuchi ◽  
Kenta Fujii ◽  
Ryo Kanzaki ◽  
Toshiyuki Takamuku ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquid ◽  
Molecular Dynamics Simulations ◽  
Large Angle ◽  
Liquid Structure ◽  
X Ray ◽  
X Ray Scattering ◽  
Dynamics Simulations ◽  
Ray Scattering

Liquid Structure of CO2–Reactive Aprotic Heterocyclic Anion Ionic Liquids from X-ray Scattering and Molecular Dynamics

2016 ◽  
Vol 120 (46) ◽  
pp. 11951-11960 ◽  
Author(s):  
Quintin R. Sheridan ◽  
Seungmin Oh ◽  
Oscar Morales-Collazo ◽  
Edward W. Castner ◽  
Joan F. Brennecke ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquids ◽  
Liquid Structure ◽  
X Ray ◽  
X Ray Scattering ◽  
Ray Scattering

Liquid Structure of Acetic Acid−Water and Trifluoroacetic Acid−Water Mixtures Studied by Large-Angle X-ray Scattering and NMR

2007 ◽  
Vol 111 (31) ◽  
pp. 9270-9280 ◽  
Author(s):  
Toshiyuki Takamuku ◽  
Yasuhiro Kyoshoin ◽  
Hiroshi Noguchi ◽  
Shoji Kusano ◽  
Toshio Yamaguchi
Keyword(s):  
Acetic Acid ◽  
Trifluoroacetic Acid ◽  
Large Angle ◽  
Liquid Structure ◽  
Acid Water ◽  
X Ray ◽  
X Ray Scattering ◽  
Acetic Acid Water ◽  
Ray Scattering

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.

Performance of various models in structural characterization of n -butanol: Molecular dynamics and X-ray scattering studies

2017 ◽  
Vol 229 ◽  
pp. 346-357 ◽  
Author(s):  
Jure Cerar ◽  
Andrej Lajovic ◽  
Andrej Jamnik ◽  
Matija Tomšič
Keyword(s):  
Molecular Dynamics ◽  
Structural Characterization ◽  
X Ray ◽  
X Ray Scattering ◽  
Ray Scattering

scholarly journals Conformational dynamics of a crystalline protein from microsecond-scale molecular dynamics simulations and diffuse X-ray scattering

2014 ◽  
Vol 111 (50) ◽  
pp. 17887-17892 ◽  
Author(s):  
Michael E. Wall ◽  
Andrew H. Van Benschoten ◽  
Nicholas K. Sauter ◽  
Paul D. Adams ◽  
James S. Fraser ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Conformational Dynamics ◽  
X Ray ◽  
X Ray Scattering ◽  
Dynamics Simulations ◽  
Ray Scattering
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