Decomposition of the mutational energies (kcal/mol) of ImI mutants.

2011-03-03T01:30:02Z (GMT) by Rilei Yu David J. Craik Quentin Kaas
a

Decomposition of the mutational energy (ΔΔG) into van der Waals (vdw), entropic (ent), electrostatic (ele) 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 mutational energies and energy components were computed using 15 frames.

b

ΔΔG(GB) is the mutational free energy computed using MM-GB/SA.

c

ΔΔG(PB) is the mutational free energy computed using MM-PB/SA.