scholarly journals Probing the influence of ligand binding on cytochrome P450 enzyme remodeling and dynamics: Using molecular dynamics simulation to give insight into multiple cytochrome 2B4 structures

2008 ◽  
Vol 22 (S1) ◽  
Author(s):  
Kiumars Shahrokh ◽  
Garold S. Yost ◽  
Thomas E. Cheatham
Keyword(s):  
Molecular Dynamics ◽  
Cytochrome P450 ◽  
Molecular Dynamics Simulation ◽  
Ligand Binding ◽  
Dynamics Simulation ◽  
Cytochrome P450 Enzyme ◽  
P450 Enzyme ◽  
Insight Into

Insight into the Interaction Mechanism of Nicotine, NNK, and NNN with Cytochrome P450 2A13 Based on Molecular Dynamics Simulation

2019 ◽  
Vol 60 (2) ◽  
pp. 766-776 ◽  
Author(s):  
Jorddy Neves Cruz ◽  
Mozaniel Santana de Oliveira ◽  
Sebastião Gomes Silva ◽  
Antonio Pedro da Silva Souza Filho ◽  
Daniel Santiago Pereira ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Cytochrome P450 ◽  
Molecular Dynamics Simulation ◽  
Interaction Mechanism ◽  
Dynamics Simulation ◽  
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.

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