scholarly journals Insight into ligand selectivity in HCV NS5B polymerase: molecular dynamics simulations, free energy decomposition and docking

2009 ◽  
Vol 16 (1) ◽  
pp. 49-59 ◽  
Author(s):  
Tong Li ◽  
Matheus Froeyen ◽  
Piet Herdewijn
Keyword(s):  
Molecular Dynamics ◽  
Free Energy ◽  
Molecular Dynamics Simulations ◽  
Energy Decomposition ◽  
Ligand Selectivity ◽  
Free Energy Decomposition ◽  
Dynamics Simulations ◽  
Hcv Ns5b ◽  
Ns5b Polymerase ◽  
Insight Into

scholarly journals Effect of double mutations T790M/L858R on conformation and drug-resistant mechanism of epidermal growth factor receptor explored by molecular dynamics simulations

RSC Advances ◽  
2018 ◽  
Vol 8 (70) ◽  
pp. 39797-39810 ◽  
Author(s):  
Fangfang Yan ◽  
Xinguo Liu ◽  
Shaolong Zhang ◽  
Jing Su ◽  
Qinggang Zhang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Free Energy ◽  
Epidermal Growth Factor Receptor ◽  
Decomposition Method ◽  
Growth Factor Receptor ◽  
Drug Resistant ◽  
Energy Decomposition ◽  
Free Energy Decomposition ◽  
Epidermal Growth ◽  
Dynamics Simulations

The MM-GBSA method coupled with residue-based free energy decomposition method was performed to explore drug-resistant mechanisms of the mutated EGFR.

Molecular Dynamics Simulations and Structure-Based Rational Design Lead to Allosteric HCV NS5B Polymerase Thumb Pocket 2 Inhibitor with Picomolar Cellular Replicon Potency

2013 ◽  
Vol 57 (5) ◽  
pp. 1932-1943 ◽  
Author(s):  
Oliver Hucke ◽  
René Coulombe ◽  
Pierre Bonneau ◽  
Mégan Bertrand-Laperle ◽  
Christian Brochu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Rational Design ◽  
Dynamics Simulations ◽  
Hcv Ns5b ◽  
Ns5b Polymerase
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