Table 2.

ΔG°bind calculated from the 1-µs simulation production run using MMPBSA with a 10-ns step interval

FragmentΔG’° (kcal/mol)
Lmod2s1[WT] −17.5 
Lmod2s1[E34Q] 0.74 
Lmod2s1[S24K] −12.2 
Lmod2s1 [S24L] −3.13 
Lmod2s1[E36V] −24.3 
Lmod2s1Δ11 −56.2 
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