Encapsulation of α-Tocopherol in Large-ring Cyclodextrin Containing 26 α-D-Glucopyranose Units: A Molecular Dynamics Study

2021 ◽  
pp. 116802
Author(s):  
Khanittha Kerdpol ◽  
Bodee Nutho ◽  
Kuakarun Krusong ◽  
Rungtiva P. Poo-arporn ◽  
Thanyada Rungrotmongkol ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Large Ring

STRUCTURES AND DYNAMICS OF SMALL ALKALI-HALIDE CLUSTERS

1996 ◽  
Vol 03 (01) ◽  
pp. 347-351 ◽  
Author(s):  
V.K.W. CHENG ◽  
J.P. ROSE ◽  
R.S. BERRY
Keyword(s):  
Molecular Dynamics ◽  
Phase Behavior ◽  
Alkali Halide ◽  
Ionic Radius ◽  
Stable Form ◽  
Constant Energy ◽  
Large Ring ◽  
Close Packed Structure ◽  
Packed Structure

The structure and phase behavior of small alkali-halide clusters were studied by constant-energy molecular dynamics and optimization. Premelting was found for ( KCl )n, n=6, 9, 12. A correlation of the energy of a number of alkali-halide clusters and their relative ionic radius was made to establish the condition for the preference of a given type of isomers as the more stable form. The isomerization dynamics of large ring-like LiBr, i.e., folding of larger rings to smaller ones with cube-like or close-packed structure, is consistent with the correlation.

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