Molecular Dynamics Simulations of Hydrotropic Solubilization and Self-Aggregation of Nicotinamide

2010 ◽  
Vol 99 (7) ◽  
pp. 3048-3059 ◽  
Author(s):  
Yong Cui ◽  
Chenyue Xing ◽  
Yingqing Ran
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Dynamics Simulations ◽  
Self Aggregation

Molecular dynamics study of di-CF4 based reverse micelles in supercritical CO2

2016 ◽  
Vol 18 (42) ◽  
pp. 29156-29163 ◽  
Author(s):  
Bing Liu ◽  
Xinpeng Tang ◽  
Wenjing Fang ◽  
Xiaoqi Li ◽  
Jun Zhang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Reverse Micelles ◽  
Supercritical Co2 ◽  
Aggregation Behavior ◽  
The Self ◽  
Dynamics Simulations ◽  
Self Aggregation

Molecular dynamics simulations are performed to investigate the self-aggregation behavior of di-CF4 based reverse micelles in supercritical CO2, and stable and spherical reverse micelles are formed.

In silico phase separation in the presence of GM1 in ternary and quaternary lipid bilayers

2015 ◽  
Vol 17 (26) ◽  
pp. 17130-17139 ◽  
Author(s):  
Ipsita Basu ◽  
Chaitali Mukhopadhyay
Keyword(s):  
Molecular Dynamics ◽  
Phase Separation ◽  
Molecular Dynamics Simulations ◽  
Lipid Bilayers ◽  
In Silico ◽  
Coarse Grain ◽  
Liquid Ordered ◽  
Dynamics Simulations ◽  
Self Aggregation ◽  
Spontaneous Phase

Using coarse grain molecular dynamics simulations, the spontaneous phase separation in the ternary (POPC [1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine]/cholesterol/GM1) and quaternary (POPC/PSM[palmitoyl sphingomyelin]/cholesterol/GM1) lipid bilayers into liquid ordered (Lo) and liquid disordered (Ld) domains, due to self-aggregation of GM1 molecules and co-localization of cholesterol with GM1 in accordance with experiments, is studied.

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