Multigrid solution of the nonlinear Poisson-Boltzmann equation and calculation of titration curves.

ABSTRACT: Although knowledge of the pKa values and charge states of individual residues is critical to understanding the role of electrostatic effects in protein structure and function, calculating these quantities is challenging because of the sensitivity of these parameters to the position and distribution of charges. Values for many different proteins which agree well with experimental results have been obtained with modified Tanford-Kirkwood theory in which the protein is modeled as a sphere (reviewed in Ref. 1); however, convergence is more difficult to achieve with finite difference methods, in which the protein is mapped onto a grid and derivatives of the potential function are calculated as differences between the values of the function at grid points (reviewed in Ref. 6). Multigrid methods,

SUBMITTER: Oberoi H 

PROVIDER: S-EPMC1225699 | biostudies-literature | 1993 Jul

REPOSITORIES: biostudies-literature