Solvent-Modulated Influence of Intramolecular Hydrogen-Bonding on the Conformational Properties of the Hydroxymethyl Group in Glucose and Galactose: A Molecular Dynamics Simulation Study

2016 ◽  
Vol 100 (1) ◽  
pp. e1600158 ◽  
Author(s):  
Alice Lonardi ◽  
Pavel Oborský ◽  
Philippe H. Hünenberger
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bonding ◽  
Molecular Dynamics Simulation ◽  
Simulation Study ◽  
Intramolecular Hydrogen Bonding ◽  
Dynamics Simulation ◽  
Hydroxymethyl Group ◽  
Conformational Properties ◽  
Intramolecular Hydrogen

Dissolution of cellulose in ionic liquids: an ab initio molecular dynamics simulation study

2014 ◽  
Vol 16 (33) ◽  
pp. 17458-17465 ◽  
Author(s):  
Rajdeep Singh Payal ◽  
Sundaram Balasubramanian
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bonding ◽  
Ionic Liquids ◽  
Molecular Dynamics Simulation ◽  
Ab Initio ◽  
Simulation Study ◽  
Molecular Hydrogen ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics ◽  
Dynamics Simulations

Dissolution of cellulose in ionic liquids involves breaking of its inter- and intra-molecular hydrogen bonding network, as seen through ab initio molecular dynamics simulations.

Hydrogen Bonding and Dynamic Crossover in Polyamide-66: A Molecular Dynamics Simulation Study

2008 ◽  
Vol 41 (19) ◽  
pp. 7211-7218 ◽  
Author(s):  
Hossein Ali Karimi-Varzaneh ◽  
Paola Carbone ◽  
Florian Müller-Plathe
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bonding ◽  
Molecular Dynamics Simulation ◽  
Simulation Study ◽  
Dynamics Simulation ◽  
Polyamide 66 ◽  
Dynamic Crossover
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