scholarly journals Investigating the Selectivity of Allosteric Inhibitors for Mutant T790M EGFR over Wild Type Using Molecular Dynamics and Binding Free Energy Calculations

ACS Omega ◽  
2018 ◽  
Vol 3 (12) ◽  
pp. 16556-16562 ◽  
Author(s):  
Annachiara Tinivella ◽  
Giulio Rastelli
Keyword(s):  
Molecular Dynamics ◽  
Free Energy ◽  
Binding Free Energy ◽  
Free Energy Calculations ◽  
Wild Type ◽  
Allosteric Inhibitors ◽  
Energy Calculations ◽  
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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