Blockade of Neuronal α7-nAChR by α-Conotoxin ImI Explained by Computational Scanning and Energy Calculations
Figure 9
Correlation between calculated mutational energy components of ImI mutants and experimentally derived mutational energies.
The explicit water minimization approach was employed to compute the Gibbs free energy (ΔΔG) using either molecular mechanics generalized Born (GB) surface area (MM-GB/SA) or molecular mechanics Poisson-Boltzmann (PB) surface area (MM-PB/SA) approaches at 298 K. The energies were decomposed into van der Waals (vdw), electrostatic (ele), surface area (SA, only shown for GB) and entropic components (not shown). Experimental mutational energies (ΔΔG Exp) were derived using the corresponding Kd values of ImI wild-type/α7-nAChR and ImI mutants/α7-nAChR [26]–[28].