The impact of chemical structure on the formation of the medium-range order and dynamical properties of selected antifungal APIs

2020 ◽  
Vol 22 (48) ◽  
pp. 28202-28212 ◽  
Author(s):  
Dawid Heczko ◽  
Karolina Jurkiewicz ◽  
Magdalena Tarnacka ◽  
Joanna Grelska ◽  
Roman Wrzalik ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Chemical Structure ◽  
Range Order ◽  
Medium Range Order ◽  
Medium Range ◽  
Dynamical Properties ◽  
The Impact

Small variations in the chemical structure affect the formation of the medium-range order and molecular dynamics in antifungal pharmaceuticals.

scholarly journals Wide-angle X-ray diffraction and molecular dynamics study of medium-range order in ambient and hot water

2011 ◽  
Vol 13 (44) ◽  
pp. 19997 ◽  
Author(s):  
Congcong Huang ◽  
K. T. Wikfeldt ◽  
D. Nordlund ◽  
U. Bergmann ◽  
T. McQueen ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Range Order ◽  
Hot Water ◽  
Wide Angle ◽  
X Ray Diffraction ◽  
Medium Range Order ◽  
X Ray ◽  
Medium Range

scholarly journals Origin of short- and medium-range order in supercooled liquid Ge3Sb2Te6 using ab initio molecular dynamics simulations

2020 ◽  
Vol 22 (17) ◽  
pp. 9759-9766
Author(s):  
Chong Qiao ◽  
Y. R. Guo ◽  
Songyou Wang ◽  
Yu Jia ◽  
Cai-Zhuang Wang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Bond Angle ◽  
Supercooled Liquid ◽  
Range Order ◽  
Ab Initio Molecular Dynamics ◽  
Medium Range Order ◽  
Medium Range ◽  
Dynamics Simulations

The disordered clusters in Ge3Sb2Te6 change to ordered octahedrons by adjustment of the bond-angle relationship as the temperature decreases.

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