Ligand-Induced Structural Changes in TEM-1 Probed by Molecular Dynamics and Relative Binding Free Energy Calculations

2013 ◽  
Vol 53 (10) ◽  
pp. 2648-2658 ◽  
Author(s):  
A. C. Pimenta ◽  
J. M. Martins ◽  
R. Fernandes ◽  
I. S. Moreira
Keyword(s):  
Molecular Dynamics ◽  
Free Energy ◽  
Structural Changes ◽  
Binding Free Energy ◽  
Free Energy Calculations ◽  
Energy Calculations ◽  
Relative Binding ◽  
Binding Free Energy Calculations

Anti-dengue virus activity of scytovirin and evaluation of point mutation effects by molecular dynamics and binding free energy calculations

2017 ◽  
Vol 490 (3) ◽  
pp. 1033-1038 ◽  
Author(s):  
Andrei Santos Siqueira ◽  
Alex Ranieri Jerônimo Lima ◽  
Rafael Conceição de Souza ◽  
Alberdan Silva Santos ◽  
João Lídio da Silva Gonçalves Vianez Júnior ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Free Energy ◽  
Dengue Virus ◽  
Point Mutation ◽  
Binding Free Energy ◽  
Free Energy Calculations ◽  
Energy Calculations ◽  
Virus Activity ◽  
Binding Free Energy Calculations
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