SOLVATION FREE-ENERGY OF PROTEIN REPRODUCED BY THE COMBINATION OF THEEXTENDED SCALED PARTICLE THEORY AND THE POISSON-BOLTZMANN EQUATION

Citation
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
Citations number
12
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
ISSN journal
01677322
Volume
65-6
Year of publication
1995
Pages
381 - 384
Database
ISI
SICI code
0167-7322(1995)65-6:<381:SFOPRB>2.0.ZU;2-6
Abstract
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 .