Theoretical studies on the selective mechanisms of GSK3β and CDK2 by molecular dynamics simulations and free energy calculations

2016 ◽  
Vol 89 (6) ◽  
pp. 846-855 ◽  
Author(s):  
Sufang Zhao ◽  
Jingyu Zhu ◽  
Lei Xu ◽  
Jian Jin
Keyword(s):  
Molecular Dynamics ◽  
Free Energy ◽  
Molecular Dynamics Simulations ◽  
Free Energy Calculations ◽  
Theoretical Studies ◽  
Energy Calculations ◽  
Dynamics Simulations

Theoretical studies on FGFR isoform selectivity of FGFR1/FGFR4 inhibitors by molecular dynamics simulations and free energy calculations

2017 ◽  
Vol 19 (5) ◽  
pp. 3649-3659 ◽  
Author(s):  
Weitao Fu ◽  
Lingfeng Chen ◽  
Zhe Wang ◽  
Yanting Kang ◽  
Chao Wu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Free Energy ◽  
Molecular Dynamics Simulations ◽  
Free Energy Calculations ◽  
Theoretical Studies ◽  
Energy Calculations ◽  
Isoform Selectivity ◽  
Dynamics Simulations

Revealing the FGFR isoform selectivity of FGFR1/FGFR4 inhibitorsviamolecular dynamics simulations.

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