Molecular Conformations and the Liquid Structure in Bis(methylthio)methane and Diethyl Sulfide: Diffraction Experiments vs Molecular Dynamics Simulations

2012 ◽  
Vol 116 (30) ◽  
pp. 9114-9121 ◽  
Author(s):  
Orsolya Gereben ◽  
László Pusztai
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Liquid Structure ◽  
Diethyl Sulfide ◽  
Molecular Conformations ◽  
Dynamics Simulations

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

Molecular Conformations in the Pentasaccharide LNF-1 Derived from NMR Spectroscopy and Molecular Dynamics Simulations

2011 ◽  
Vol 115 (21) ◽  
pp. 7109-7121 ◽  
Author(s):  
Elin Säwén ◽  
Baltzar Stevensson ◽  
Jennie Östervall ◽  
Arnold Maliniak ◽  
Göran Widmalm
Keyword(s):  
Molecular Dynamics ◽  
Nmr Spectroscopy ◽  
Molecular Dynamics Simulations ◽  
Molecular Conformations ◽  
Dynamics Simulations

scholarly journals quicksom: Self-Organizing Maps on GPUs for clustering of molecular dynamics trajectories

2020 ◽  
Author(s):  
Vincent Mallet ◽  
Michael Nilges ◽  
Guillaume Bouvier
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
The Self ◽  
Use Case ◽  
Clustering Methods ◽  
Self Organizing Maps ◽  
Molecular Conformations ◽  
Dynamics Simulations ◽  
Self Organizing

Abstract Summary We implemented the Self-Organizing Maps algorithm running efficiently on GPUs, and also provide several clustering methods of the resulting maps. We provide scripts and a use case to cluster macro-molecular conformations generated by molecular dynamics simulations. Availability and implementation The method is available on GitHub and distributed as a pip package.

Liquid Structure of the Ionic Liquid, 1-Methyl-4-cyanopyridinium Bis{(trifluoromethyl)sulfonyl}imide Determined from Neutron Scattering and Molecular Dynamics Simulations

2008 ◽  
Vol 112 (27) ◽  
pp. 8049-8056 ◽  
Author(s):  
Christopher Hardacre ◽  
John D. Holbrey ◽  
Claire L. Mullan ◽  
Mark Nieuwenhuyzen ◽  
Tristan G. A. Youngs ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquid ◽  
Neutron Scattering ◽  
Molecular Dynamics Simulations ◽  
Liquid Structure ◽  
Dynamics Simulations
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