M. Irisa et al., SOLVATION FREE-ENERGY OF PROTEIN REPRODUCED BY THE COMBINATION OF THEEXTENDED SCALED PARTICLE THEORY AND THE POISSON-BOLTZMANN EQUATION, Journal of molecular liquids, 65-6, 1995, pp. 381-384
A hybrid approach of the extended scaled particle theory (SPT) and the
Poisson-Boltzmann (PB) equation for the solvation free energy of non-
polar and polar solutes has been proposed by us. This new method is ap
plied for the hydration free energy of the protein, avian pancreatic p
olypeptide (36 residues). The contributions form the cavity formation
and the attractive interaction between the solute and the solvent to t
he solvation free energy compensate each other. The electrostatic cont
ribution is much larger than other terms in this hydration free energy
, because hydrophilic residues are ionized in water. This work is the
first step toward further applications of our new method to free energ
y difference calculation appeared in the stability analysis of protein
.