Mixtures of Isobutyric Acid and Water Confined in Cylindrical Silica Nanopores Revisited: A Combined Solid-State NMR and Molecular Dynamics Simulation Study

2015 ◽  
Vol 119 (52) ◽  
pp. 28961-28969 ◽  
Author(s):  
Michael F. Harrach ◽  
Barbara Drossel ◽  
Wadim Winschel ◽  
Torsten Gutmann ◽  
Gerd Buntkowsky
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Solid State ◽  
Simulation Study ◽  
Solid State Nmr ◽  
Isobutyric Acid ◽  
Dynamics Simulation

Mixtures of Alcohols and Water confined in Mesoporous Silica: A Combined Solid-State NMR and Molecular Dynamics Simulation Study

2018 ◽  
Vol 122 (34) ◽  
pp. 19540-19550 ◽  
Author(s):  
Bharti Kumari ◽  
Martin Brodrecht ◽  
Hergen Breitzke ◽  
Mayke Werner ◽  
Bob Grünberg ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Solid State ◽  
Mesoporous Silica ◽  
Simulation Study ◽  
Solid State Nmr ◽  
Dynamics Simulation

Collective Dynamics of Molecular Rotors in Periodic Mesoporous Organosilica: A combined Solid-State 2H-NMR and Molecular Dynamics Simulation Study.

2021 ◽  
Author(s):  
Antonio De Nicola ◽  
Andrea Correa ◽  
Silvia Bracco ◽  
Jacopo Perego ◽  
Piero Sozzani ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Solid State ◽  
Simulation Study ◽  
Dynamics Simulation ◽  
Molecular Rotors ◽  
2H Nmr ◽  
Periodic Mesoporous Organosilica ◽  
Collective Dynamics ◽  
Mesoporous Organosilica

Molecular rotors offer a platform to realize controlled dynamics and modulate functions of solids. Motional mechanisms in arrays of rotors have not been explored in depth. Crystal-like porous organosilicas, comprising...

scholarly journals Dynamic Structure of Bombolitin II Bound to Lipid Bilayers as Revealed by Solid-state NMR and Molecular-Dynamics Simulation

2010 ◽  
Vol 99 (10) ◽  
pp. 3282-3289 ◽  
Author(s):  
Shuichi Toraya ◽  
Namsrai Javkhlantugs ◽  
Daisuke Mishima ◽  
Katsuyuki Nishimura ◽  
Kazuyoshi Ueda ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Solid State ◽  
Lipid Bilayers ◽  
Solid State Nmr ◽  
Dynamic Structure ◽  
Dynamics Simulation

scholarly journals Structure and Orientation of Bovine Lactoferrampin in the Mimetic Bacterial Membrane as Revealed by Solid-State NMR and Molecular Dynamics Simulation

2012 ◽  
Vol 103 (8) ◽  
pp. 1735-1743 ◽  
Author(s):  
Atsushi Tsutsumi ◽  
Namsrai Javkhlantugs ◽  
Atsushi Kira ◽  
Masako Umeyama ◽  
Izuru Kawamura ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Solid State ◽  
Solid State Nmr ◽  
Dynamics Simulation ◽  
Bacterial Membrane
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