Molecular Dynamics Simulation of Cellulose Synthase Subunit D Octamer with Cellulose Chains from Acetic Acid Bacteria: Insight into Dynamic Behaviors and Thermodynamics on Substrate Recognition

2020 ◽  
Author(s):  
Takuya Uto ◽  
Yuki Ikeda ◽  
Naoki Sunagawa ◽  
Kenji Tajima ◽  
Min Yao ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Acetic Acid ◽  
Molecular Dynamics Simulation ◽  
Substrate Recognition ◽  
Acetic Acid Bacteria ◽  
Cellulose Synthase ◽  
Dynamics Simulation ◽  
Dynamic Behaviors ◽  
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.

Molecular Dynamics Simulation Insight into Interfacial Stability and Fluidity Properties of Microemulsions

Langmuir ◽  
2019 ◽  
Vol 35 (42) ◽  
pp. 13636-13645 ◽  
Author(s):  
Jule Ma ◽  
Xianyu Song ◽  
Jianhui Luo ◽  
Teng Zhao ◽  
Hongping Yu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Interfacial Stability ◽  
Insight Into
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