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Table 1 Energetic difference of the D7R4-tryptamine systems in the 20, 50 and 100 ns MD simulations based on MM/GBSA (kcal/mol, εin = 1)

From: Predicting the mutation effects of protein–ligand interactions via end-point binding free energy calculations: strategies and analyses

 

20 ns

50 ns

100 ns

∆∆G100ns-20ns

WT

− 20.95

− 21.57

− 21.51

− 0.56

D111L

− 22.85

− 19.78

− 18.60

4.25

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Journal of Cheminformatics

ISSN: 1758-2946

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