Molecular‐Dynamics‐Simulation‐Directed Rational Design of Nanoreceptors with Targeted Affinity

2019 ◽  
Vol 131 (23) ◽  
pp. 7784-7789 ◽  
Author(s):  
Xiaohuan Sun ◽  
Laura Riccardi ◽  
Federico De Biasi ◽  
Federico Rastrelli ◽  
Marco De Vivo ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Rational Design ◽  
Dynamics Simulation

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‐Directed Rational Design of Nanoreceptors with Targeted Affinity

2019 ◽  
Vol 58 (23) ◽  
pp. 7702-7707 ◽  
Author(s):  
Xiaohuan Sun ◽  
Laura Riccardi ◽  
Federico De Biasi ◽  
Federico Rastrelli ◽  
Marco De Vivo ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Rational Design ◽  
Dynamics Simulation

scholarly journals Rational design ofMeso-2,3-butanediol dehydrogenase by molecular dynamics simulation and experimental evaluations

FEBS Letters ◽  
2017 ◽  
Vol 591 (20) ◽  
pp. 3402-3413
Author(s):  
Zhongji Pu ◽  
Fangling Ji ◽  
Jingyun Wang ◽  
Yue Zhang ◽  
Wenhui Sun ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Rational Design ◽  
Dynamics Simulation ◽  
Butanediol Dehydrogenase
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