Faculty Opinions recommendation of End-Point Binding Free Energy Calculation with MM/PBSA and MM/GBSA: Strategies and Applications in Drug Design.

2019 ◽  
Author(s):  
Jeff Wereszczynski
Keyword(s):  
Free Energy ◽  
Drug Design ◽  
Binding Free Energy ◽  
Free Energy Calculation ◽  
Energy Calculation ◽  
End Point ◽  
Binding Free Energy Calculation

End-Point Binding Free Energy Calculation with MM/PBSA and MM/GBSA: Strategies and Applications in Drug Design

2019 ◽  
Vol 119 (16) ◽  
pp. 9478-9508 ◽  
Author(s):  
Ercheng Wang ◽  
Huiyong Sun ◽  
Junmei Wang ◽  
Zhe Wang ◽  
Hui Liu ◽  
...  
Keyword(s):  
Free Energy ◽  
Drug Design ◽  
Binding Free Energy ◽  
Free Energy Calculation ◽  
Energy Calculation ◽  
End Point ◽  
Binding Free Energy Calculation

Assessing the performance of MM/PBSA and MM/GBSA methods. 7. Entropy effects on the performance of end-point binding free energy calculation approaches

2018 ◽  
Vol 20 (21) ◽  
pp. 14450-14460 ◽  
Author(s):  
Huiyong Sun ◽  
Lili Duan ◽  
Fu Chen ◽  
Hui Liu ◽  
Zhe Wang ◽  
...  
Keyword(s):  
Free Energy ◽  
Force Fields ◽  
Binding Free Energy ◽  
Free Energy Calculation ◽  
Energy Calculation ◽  
End Point ◽  
Binding Free Energy Calculation ◽  
Entropy Effects

Nmode entropy and interaction entropy were assessed for MM/PB(GB)SA based on >1500 systems and 6 force fields.

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