scholarly journals Revealing the Weak Interaction Mechanism of Crystalline Cellulose Iα by Molecular Dynamics Simulations

2019 ◽  
Vol 12 (4) ◽  
pp. 167-178
Author(s):  
Hong-Hui Zhang ◽  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Weak Interaction ◽  
Interaction Mechanism ◽  
Crystalline Cellulose ◽  
Cellulose Iα ◽  
Dynamics Simulations

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.

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 Conformational changes of peptidoglycan fragments during their interactions with vancomycin

2011 ◽  
Vol 9 (3) ◽  
pp. 422-431 ◽  
Author(s):  
Rafał Ślusarz ◽  
Magdalena Ślusarz ◽  
Justyna Samaszko ◽  
Janusz Madaj
Keyword(s):  
Molecular Dynamics ◽  
Antimicrobial Activity ◽  
Molecular Dynamics Simulations ◽  
Weak Interaction ◽  
Conformational Changes ◽  
Systems Analysis ◽  
Sugar Moiety ◽  
N Terminus ◽  
Peptide Precursors ◽  
Dynamics Simulations

AbstractSix complexes of vancomycin and peptidoglycan precursors were studied via molecular dynamics simulations. The interactions between the antibiotic and peptidoglycan fragments were identified and described in detail. All six studied modifications of the peptidoglycan precursor resulted in a weakening of the interaction with vancomycin when comparing to the native D-Ala-D-Ala-terminated fragment. It was confirmed that the N-terminus of the vancomycin is directly responsible for peptidoglycan recognition and antimicrobial activity. In simulated systems, the saccharide part of the antibiotic interacts with peptide precursors, thus it could also be important for antimicrobial activity. The complex terminated with D-Lac is the only one in which there is a weak interaction with the sugar moiety in the simulated systems. Analysis of conformational changes is a major scope of this work. The lack of interactions resulting from modification of the peptidoglycan precursors (D-Lac, D-Ser or other substitution) would be counterbalanced by proper modifications of the vancomycin moiety, especially the saccharide part of vancomycin.

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