Interaction mechanism exploration of R-bicalutamide/S-1 with WT/W741L AR using molecular dynamics simulations

2015 ◽  
Vol 11 (12) ◽  
pp. 3347-3354 ◽  
Author(s):  
Hongli Liu ◽  
Xiaoli An ◽  
Shuyan Li ◽  
Yuwei Wang ◽  
Jiazhong Li ◽  
...  
Keyword(s):  
Prostate Cancer ◽  
Molecular Dynamics ◽  
Androgen Receptor ◽  
Molecular Dynamics Simulations ◽  
First Generation ◽  
Interaction Mechanism ◽  
Androgen Action ◽  
Treat Prostate Cancer ◽  
Dynamics Simulations

R-Bicalutamide is a first generation antiandrogen used to treat prostate cancer, which inhibits androgen action by competitively binding to the androgen receptor (AR).

scholarly journals Molecular Dynamics Simulations on the Demolding Process for Nanostructures in Injection Molding

Micromachines ◽  
2019 ◽  
Vol 10 (10) ◽  
pp. 636 ◽  
Author(s):  
Can Weng ◽  
Dongjiao Yang ◽  
Mingyong Zhou
Keyword(s):  
Molecular Dynamics ◽  
Injection Molding ◽  
Molecular Dynamics Simulations ◽  
Interaction Mechanism ◽  
Mold Insert ◽  
Sharp Decrease ◽  
Average Density ◽  
Radius Of Gyration ◽  
Good Shape ◽  
Dynamics Simulations

Injection molding is one of the most potential techniques for fabricating polymeric products in large numbers. The filling process, but also the demolding process, influence the quality of injection-molded nanostructures. In this study, nano-cavities with different depth-to-width ratios (D/W) were built and molecular dynamics simulations on the demolding process were conducted. Conformation change and density distribution were analyzed. Interfacial adhesion was utilized to investigate the interaction mechanism between polypropylene (PP) and nickel mold insert. The results show that the separation would first happen at the shoulder of the nanostructures. Nanostructures and the whole PP layer are both stretched, resulting in a sharp decrease in average density after demolding. The largest increase in the radius of gyration and lowest velocity can be observed in 3:1 nanostructure during the separation. Deformation on nanostructure occurs, but nevertheless the whole structure is still in good shape. The adhesion energy gets higher with the increase of D/W. The demolding force increases quickly to the peak point and then gradually decreases to zero. The majority of the force comes from the adhesion and friction on the nanostructure due to the interfacial interaction.

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