Blockade of Neuronal α7-nAChR by α-Conotoxin ImI Explained by Computational Scanning and Energy Calculations
Figure 7
Correlation between experimentally derived and calculated mutational energies of the ImI mutants in the minimization based approach MBA.
Mutational energies were computed using either molecular mechanics generalized Born (GB) surface area (MM-GB/SA) or molecular mechanics Poisson-Boltzmann (PB) surface area (MM-PB/SA) energy functions at 298 K. The mutated models were refined using MBA with either distance dependent dielectric constant minimization (DDDCM) or explicit water minimization (EWM). Experimental mutational energies (▵▵G Exp) were derived using the corresponding Kd values of ImI wild-type/(7-nAChR and ImI mutants/(7-nAChR [26]–[28].