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. 2013 Aug 29;3:2513. doi: 10.1038/srep02513

Table 1. Average binding free energies computed from the MD trajectories.

Molecule Target/Enzyme Binding Free Energy (kcal/mol)
Artemisinin PfATP6* −6.5
Fe-artemisinin PfATP6* −8.3
Thapsigargin PfATP6* −6.7
Artemisinin Mammalian SERCA (1SU4) −4.2
Fe-artemisinin Mammalian SERCA (1SU4) −5.1
Thapsigargin Mammalian SERCA (1SU4) −9.1

*Modelled using 1SU4 as described in text.