Direct observation of the substitution effects on the hydrogen bridge dynamics in selected Schiff bases—A comparative molecular dynamics study

2011 ◽  
Vol 134 (3) ◽  
pp. 034308 ◽  
Author(s):  
Aneta Jezierska-Mazzarello ◽  
Jarosław J. Panek ◽  
Rodolphe Vuilleumier ◽  
Aleksander Koll ◽  
Giovanni Ciccotti
Keyword(s):  
Molecular Dynamics ◽  
Schiff Bases ◽  
Direct Observation ◽  
Substitution Effects ◽  
Hydrogen Bridge ◽  
Bridge Dynamics

Direct observation of long chain enrichment in flow-induced nuclei from molecular dynamics simulations of bimodal blends

Soft Matter ◽  
2021 ◽  
Vol 17 (10) ◽  
pp. 2872-2882
Author(s):  
Muhammad Anwar ◽  
Richard S. Graham
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Direct Observation ◽  
Dynamics Simulations ◽  
Long Chain ◽  
Long Chains

Modelling of flow-induced nucleation in polymers suggest that long chains are enriched in nuclei, relative to their melt concentration.

Detailed Microscopic Unfolding Pathways of an α-Helix and a β-Hairpin: Direct Observation and Molecular Dynamics

2014 ◽  
Vol 118 (26) ◽  
pp. 7233-7246 ◽  
Author(s):  
Gouri S. Jas ◽  
Wendy A. Hegefeld ◽  
C. Russell Middaugh ◽  
Carey K. Johnson ◽  
Krzysztof Kuczera
Keyword(s):  
Molecular Dynamics ◽  
Direct Observation ◽  
Α Helix
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