scholarly journals Elucidating the Inhibition Mechanism of HIV-1 Non-Nucleoside Reverse Transcriptase Inhibitors through Multicopy Molecular Dynamics Simulations

2009 ◽  
Vol 388 (3) ◽  
pp. 644-658 ◽  
Author(s):  
Anthony Ivetac ◽  
J. Andrew McCammon
Keyword(s):  
Molecular Dynamics ◽  
Reverse Transcriptase ◽  
Molecular Dynamics Simulations ◽  
Inhibition Mechanism ◽  
Reverse Transcriptase Inhibitors ◽  
Nucleoside Reverse Transcriptase Inhibitors ◽  
Dynamics Simulations ◽  
Hiv 1

scholarly journals Computational development of rubromycin-based lead compounds for HIV-1 reverse transcriptase inhibition

2014 ◽  
Author(s):  
Pedro J Silva ◽  
Carlos E. P. Bernardo
Keyword(s):  
Molecular Dynamics ◽  
Molecular Docking ◽  
Reverse Transcriptase ◽  
Molecular Dynamics Simulations ◽  
Complex Interplay ◽  
Lead Compounds ◽  
High Affinity ◽  
Dynamics Simulations ◽  
Hiv 1

The binding of several rubromycin-based ligands to HIV1-reverse transcriptase was analyzed using molecular docking and molecular dynamics simulations. MM-PBSA analysis and examination of the trajectories allowed the identification of several promising compounds with predicted high affinity towards reverse transcriptase mutants which have proven resistant to current drugs. Important insights on the complex interplay of factors determining the ability of ligands to selectively target each mutant have been obtained.

scholarly journals Computational development of rubromycin-based lead compounds for HIV-1 reverse transcriptase inhibition

2014 ◽  
Author(s):  
Pedro J Silva ◽  
Carlos E. P. Bernardo
Keyword(s):  
Molecular Dynamics ◽  
Molecular Docking ◽  
Reverse Transcriptase ◽  
Molecular Dynamics Simulations ◽  
Complex Interplay ◽  
Lead Compounds ◽  
High Affinity ◽  
Dynamics Simulations ◽  
Hiv 1

The binding of several rubromycin-based ligands to HIV1-reverse transcriptase was analyzed using molecular docking and molecular dynamics simulations. MM-PBSA analysis and examination of the trajectories allowed the identification of several promising compounds with predicted high affinity towards reverse transcriptase mutants which have proven resistant to current drugs. Important insights on the complex interplay of factors determining the ability of ligands to selectively target each mutant have been obtained.

Insight into HIV-1 reverse transcriptase–aptamer interaction from molecular dynamics simulations

2014 ◽  
Vol 20 (8) ◽  
Author(s):  
Niran Aeksiri ◽  
Napat Songtawee ◽  
M. Paul Gleeson ◽  
Supa Hannongbua ◽  
Kiattawee Choowongkomon
Keyword(s):  
Molecular Dynamics ◽  
Reverse Transcriptase ◽  
Molecular Dynamics Simulations ◽  
Dynamics Simulations ◽  
Insight Into ◽  
Hiv 1
Sign in / Sign up

Export Citation Format

Share Document