A Study of the Solvation Structure ofl-Leucine in Alcohol-Water Binary Solvents through Molecular Dynamics Simulations and FTIR and NMR Spectroscopy

ChemPhysChem ◽  
2015 ◽  
Vol 16 (15) ◽  
pp. 3190-3199 ◽  
Author(s):  
Toshiyuki Takamuku ◽  
Yohei Hatomoto ◽  
Junko Tonegawa ◽  
Youichi Tsutsumi ◽  
Tatsuya Umecky
Keyword(s):  
Molecular Dynamics ◽  
Nmr Spectroscopy ◽  
Molecular Dynamics Simulations ◽  
Binary Solvents ◽  
Alcohol Water ◽  
Solvation Structure ◽  
Dynamics Simulations

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

Drug-dendrimer supramolecular complexation studied from molecular dynamics simulations and NMR spectroscopy

2014 ◽  
Vol 25 (5) ◽  
pp. 1443-1455 ◽  
Author(s):  
Pabla A. Barra ◽  
Luis F. Barraza ◽  
Verónica A. Jiménez ◽  
José A. Gavin ◽  
Joel B. Alderete
Keyword(s):  
Molecular Dynamics ◽  
Nmr Spectroscopy ◽  
Molecular Dynamics Simulations ◽  
Dynamics Simulations ◽  
Supramolecular Complexation

Analyzing the Mechanisms of Selectivity in Biomimetic Self-Assemblies via IR and NMR Spectroscopy of Prepolymerization Solutions and Molecular Dynamics Simulations

2005 ◽  
Vol 77 (16) ◽  
pp. 5196-5204 ◽  
Author(s):  
Alexandra Molinelli ◽  
John O'Mahony ◽  
Kieran Nolan ◽  
Malcolm R. Smyth ◽  
Michael Jakusch ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Nmr Spectroscopy ◽  
Molecular Dynamics Simulations ◽  
Ir And Nmr Spectroscopy ◽  
Dynamics Simulations
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