The structural and dynamical properties of ZnCl2 melt—a molecular dynamics simulation study

2004 ◽  
Vol 115 (2-3) ◽  
pp. 81-88 ◽  
Author(s):  
Shiping Huang ◽  
F. Yoshida ◽  
Wenchuan Wang
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Simulation Study ◽  
Dynamics Simulation ◽  
Dynamical Properties

Solvation of cholesterol in different solvents: a molecular dynamics simulation study

2020 ◽  
Vol 22 (3) ◽  
pp. 1154-1167 ◽  
Author(s):  
Khair Bux ◽  
Syed Tarique Moin
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Molecular Dynamics Simulations ◽  
Dimethyl Sulfoxide ◽  
Simulation Study ◽  
Dynamics Simulation ◽  
Dynamical Properties ◽  
Dynamics Simulations

Molecular dynamics simulations were applied to an isolated cholesterol immersed in four different solvents of varying polarity, such as water, methanol, dimethyl sulfoxide and benzene, to gain insights into the structural and dynamical properties.

scholarly journals Exploring interfacial dynamics in homodimeric S-ribosylhomocysteine lyase (LuxS) from Vibrio cholerae through molecular dynamics simulations

RSC Advances ◽  
2021 ◽  
Vol 11 (3) ◽  
pp. 1700-1714
Author(s):  
Khair Bux ◽  
Thomas S. Hofer ◽  
Syed Tarique Moin
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Molecular Dynamics Simulations ◽  
Vibrio Cholerae ◽  
Simulation Study ◽  
Dynamics Simulation ◽  
Interfacial Dynamics ◽  
Dimeric Form ◽  
Dynamical Properties ◽  
Dynamics Simulations

To the best of our knowledge, this is the first molecular dynamics simulation study on the dimeric form of the LuxS enzyme from Vibrio cholerae to evaluate its structural and dynamical properties including the dynamics of the interface formed by the two monomeric chains of the enzyme.

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