Molecular Dynamics Applications to GPCR Ligand Design

2018 ◽  
pp. 225-246
Author(s):  
Andrea Bortolato ◽  
Francesca Deflorian ◽  
Giuseppe Deganutti ◽  
Davide Sabbadin ◽  
Stefano Moro ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ligand Design

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.

The significance of the 20-carbonyl group of progesterone in steroid receptor binding: a molecular dynamics and structure-based ligand design study

Steroids ◽  
2003 ◽  
Vol 68 (10-13) ◽  
pp. 869-878 ◽  
Author(s):  
Alexander Hillisch ◽  
Johannes von Langen ◽  
Bernd Menzenbach ◽  
Peter Droescher ◽  
Günter Kaufmann ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Carbonyl Group ◽  
Receptor Binding ◽  
Ligand Design ◽  
Steroid Receptor ◽  
Design Study

Molecular Dynamics and Free Energy Analyses of Cathepsin D−Inhibitor Interactions:  Insight into Structure-Based Ligand Design

2002 ◽  
Vol 45 (7) ◽  
pp. 1412-1419 ◽  
Author(s):  
Shuanghong Huo ◽  
Junmei Wang ◽  
Piotr Cieplak ◽  
Peter A. Kollman ◽  
Irwin D. Kuntz
Keyword(s):  
Molecular Dynamics ◽  
Free Energy ◽  
Cathepsin D ◽  
Ligand Design ◽  
Insight Into

scholarly journals Benzene Probes in Molecular Dynamics Simulations Reveal Novel Binding Sites for Ligand Design

2016 ◽  
Vol 7 (17) ◽  
pp. 3452-3457 ◽  
Author(s):  
Yaw Sing Tan ◽  
Judith Reeks ◽  
Christopher J. Brown ◽  
Dawn Thean ◽  
Fernando Jose Ferrer Gago ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Binding Sites ◽  
Ligand Design ◽  
Dynamics Simulations

Computer-aided de novo ligand design and docking/molecular dynamics study of Vitamin D receptor agonists

2011 ◽  
Vol 18 (1) ◽  
pp. 203-212 ◽  
Author(s):  
Xiu-Long Shen ◽  
Midori Takimoto-Kamimura ◽  
Jing Wei ◽  
Qing-Zhi Gao
Keyword(s):  
Molecular Dynamics ◽  
Vitamin D ◽  
Vitamin D Receptor ◽  
De Novo ◽  
Ligand Design ◽  
Receptor Agonists ◽  
Computer Aided
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