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. 2019 Jun 26;9(35):19983–19992. doi: 10.1039/c9ra02465d

Binding energy for the most populous and minimum energy clusters of DMV in HSA. In grey is highlighted the clusters located internally in the binding sites.

Cluster (n° poses) Binding energy (kcal mol−1)
Site I 1AO6 Cl-1 (60) −8.33
1E7A Cl-1 (10) −7.01
Cl-8 (29) −6.05
Site II 1AO6 Cl-1 (7) −6.18
Cl-2 (34) −6.03
1E7A Cl-1 (42) −6.82