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.

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.

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