Insight into the Dispersion Mechanism of Polymer-Grafted Nanorods in Polymer Nanocomposites: A Molecular Dynamics Simulation Study

2017 ◽  
Vol 50 (2) ◽  
pp. 687-699 ◽  
Author(s):  
Jianxiang Shen ◽  
Xue Li ◽  
Xiaojun Shen ◽  
Jun Liu
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Polymer Nanocomposites ◽  
Simulation Study ◽  
Dynamics Simulation ◽  
Dispersion Mechanism ◽  
Insight Into

The effect of amino substituents on the interactions of quinazolone derivatives with c-KIT G-quadruplex: insight from molecular dynamics simulation study for rational design of ligands

RSC Advances ◽  
2015 ◽  
Vol 5 (93) ◽  
pp. 76642-76650 ◽  
Author(s):  
Kiana Gholamjani Moghaddam ◽  
Seyed Majid Hashemianzadeh
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Simulation Study ◽  
Rational Design ◽  
Ligand Design ◽  
Dynamics Simulation ◽  
Rational Ligand Design ◽  
G Quadruplex ◽  
Ligand Interactions ◽  
Insight Into

Our study provides insight into the effect of different substituents on the G-quadruplex–ligand interactions which helps us rational ligand design.

Mechanistic insight into the selective crystallization of the metastable polymorph of tolbutamide in ethanol–water solution

RSC Advances ◽  
2014 ◽  
Vol 4 (41) ◽  
pp. 21599-21607 ◽  
Author(s):  
Jinli Zhang ◽  
Yujia Wu ◽  
Anyuan Liu ◽  
Wei Li ◽  
You Han
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Simulation Study ◽  
Water Solution ◽  
Dynamics Simulation ◽  
Mechanistic Insight ◽  
Selective Crystallization ◽  
Insight Into

A combined experimental and molecular dynamics simulation study discloses the effects of solvents and supersaturation on the tolbutamide polymorphs outcome.

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