ISSN:
0192-8651
Schlagwort(e):
Poisson-Boltzmann
;
electrostatics
;
Kirkwood
;
Loeb
;
multigrid
;
multivalent ions
;
Chemistry
;
Theoretical, Physical and Computational Chemistry
Quelle:
Wiley InterScience Backfile Collection 1832-2000
Thema:
Chemie und Pharmazie
,
Informatik
Notizen:
A new multi-multigrid method is presented for solving the modified Poisson-Boltzmann equation based on the Kirkwood Hierarchy of equations, with Loeb's closure, on a three-dimensional grid. The results are compared with standard Poisson-Boltzmann calculations, which are known to underestimate the local concentration of counterions near charged parts of molecules, mainly due to neglect of fluctuations in the ionic concentrations. In the present study, the Kirkwood hierarchy of equations is discretized with the finite volume method and solved using multigrid techniques. The new possibility for solution of the three-dimensional modified Poisson-Boltzmann equation, for the first time within a model including a dielectric discontinuity, and within reasonable computational time, enables the calculation of higher valence ion distributions around arbitrarily shaped biological macromolecules. © 1998 John Wiley & Sons, Inc. J Comput Chem 19: 893-901, 1998
Zusätzliches Material:
6 Ill.
Materialart:
Digitale Medien
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