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Biochemistry Research International
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Biochemistry Research International
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2016
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Article
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Tab 4
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Research Article
In Silico
Screening, Alanine Mutation, and DFT Approaches for Identification of NS2B/NS3 Protease Inhibitors
Table 4
Binding free energies derived from MM-GBSA calculations using single protein-ligand complexes (unit: kcal/mol).
Sl. number
Ligand
1
Ligand
7
−20.706
−42.822
6.453
24.162
−20.698
−53.611
2
Ligand
8
−24.938
−37.107
2.206
16.482
−28.798
−72.155
3
Ligand
19
−26.933
−42.448
1.552
27.567
−34.550
−74.812