Decomposition of the binding free energy (kcal/mol) of ImI and mutants.

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aDecomposition of the binding free energy (ΔG) into entropy (ent), van der Waals (vdw), Coulombic electrostatic (Coul), polar desolvation (epol) and non-polar desolvation (SA) components. Two energy functions were used: molecular mechanics generalized Born (GB) surface area (MM-GB/SA) and molecular mechanics Poisson-Boltzmann (PB) surface area (MM-PB/SA). The temperature was set at 298K. The standard deviations of the binding free energies were computed using 15 frames. bΔG(GB) is the free energy computed using MM-GB/SA. cΔG(PB) is the free energy computed using MM-PB/SA. dElectrostatic interaction (ele = epol + Coul). eDesolvation contribution to the the binding free energy (des = epol + SA).

创建时间：

2011-03-03