TABLE 2

MM-GBSA–calculated free energy of binding

AM2 ChannelaGeffectiveb
kcal⋅mol−1
Compound 1
 WT−36.3 ± 2.5
 L46P−40.2 ± 2.5
Compound 4
 S31N−64.1 ± 2.5
 S31N/L46P−41.9 ± 2.1
  • a AM2: ligand structures were simulated as described in the main text.

  • b Binding free energies ± S.D. from two independent MD simulations for each complex.