Calculated and experimental mutational energies (kcal/mol) of the receptor mutants.

2011-03-03T01:31:03Z (GMT) by Rilei Yu David J. Craik Quentin Kaas
a

Distance dependent dielectric constant minimization (DDDCM). The standard deviations of the mutational energies were computed using 15 frames.

b

Explicit water minimization (EWM). The standard deviations of the mutational energies were computed using 15 frames.

c

Experimental mutational energies (EXP) that were derived from experimental Kd values [26][28] using the equation ΔΔGbinding  =  EXP  =  −RT ln[Kd (mutant)/Kd (wild-type)] at 298 K.

d

Mutational energy computed using molecular mechanics generalized Born (GB) surface area (MM-GB/SA) at 298 K.

e

Mutational energy computed using molecular mechanics Poisson-Boltzmann (PB) surface area (MM-PB/SA) at 298 K.