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(Reference retrieved automatically from SciELO through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

SSPBE: a program for numerical solution of the spherically symmetric Poisson-Boltzmann equation along with a site binding model

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Author(s):
Luís Gustavo Dias [1] ; Hernan Chaimovich [2] ; Mário José Politi [3]
Total Authors: 3
Affiliation:
[1] Universidade de São Paulo. Instituto de Química. Departamento de Bioquímica
[2] Universidade de São Paulo. Instituto de Química. Departamento de Bioquímica
[3] Universidade de São Paulo. Instituto de Química. Departamento de Bioquímica
Total Affiliations: 3
Document type: Journal article
Source: Química Nova; v. 25, p. 1029-1033, 2002-11-00.
Abstract

A Fortran77 program, SSPBE, designed to solve the spherically symmetric Poisson-Boltzmann equation using cell model for ionic macromolecular aggregates or macroions is presented. The program includes an adsorption model for ions at the aggregate surface. The working algorithm solves the Poisson-Boltzmann equation in the integral representation using the Picard iteration method. Input parameters are introduced via an ASCII file, sspbe.txt. Output files yield the radial distances versus mean field potentials and average molar ion concentrations, the molar concentration of ions at the cell boundary, the self-consistent degree of ion adsorption from the surface and other related data. Ion binding to ionic, zwitterionic and reverse micelles are presented as representative examples of the applications of the SSPBE program. (AU)