Resistance mechanism of the oncogenic β3-αC deletion mutation in BRAF kinase to dabrafenib and vemurafenib revealed by molecular dynamics simulations and binding free energy calculations

2018 ◽  
Vol 93 (2) ◽  
pp. 177-187
Author(s):  
Yuzhen Niu ◽  
Yan Zhang ◽  
Xiaojun Yao
Keyword(s):  
Molecular Dynamics ◽  
Free Energy ◽  
Molecular Dynamics Simulations ◽  
Binding Free Energy ◽  
Resistance Mechanism ◽  
Free Energy Calculations ◽  
Deletion Mutation ◽  
Energy Calculations ◽  
Binding Free Energy Calculations ◽  
Dynamics Simulations

Efficient Nonequilibrium Method for Binding Free Energy Calculations in Molecular Dynamics Simulations

2015 ◽  
Vol 11 (2) ◽  
pp. 423-435 ◽  
Author(s):  
Robert B. Sandberg ◽  
Martina Banchelli ◽  
Carlo Guardiani ◽  
Stefano Menichetti ◽  
Gabriella Caminati ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Free Energy ◽  
Molecular Dynamics Simulations ◽  
Binding Free Energy ◽  
Free Energy Calculations ◽  
Energy Calculations ◽  
Binding Free Energy Calculations ◽  
Dynamics Simulations
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