Figure S13.
MM/PBSA binding energies in PTx2–hNaV1.7 activated VSD II and IV systems (full channel simulation). (A) Energies averaged over three replicas from 100 ns onward of the 300-ns-long all-atom molecular dynamics simulations. (B and C) Time series of MM/PBSA computed enthalpy and interaction energies for PTx2 interactions with activated VSD II and (C) activated VSD IV during the full channel simulations are displayed. The first and third columns indicate individual energy values from different replicas. The second and fourth columns indicate the averaged energy values across the replicas including standard errors of the mean shown by lighter colors. The MD simulation equilibration period is shown as a light green box.

MM/PBSA binding energies in PTx2–hNa V 1.7 activated VSD II and IV systems (full channel simulation). (A) Energies averaged over three replicas from 100 ns onward of the 300-ns-long all-atom molecular dynamics simulations. (B and C) Time series of MM/PBSA computed enthalpy and interaction energies for PTx2 interactions with activated VSD II and (C) activated VSD IV during the full channel simulations are displayed. The first and third columns indicate individual energy values from different replicas. The second and fourth columns indicate the averaged energy values across the replicas including standard errors of the mean shown by lighter colors. The MD simulation equilibration period is shown as a light green box.

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