Calculations of the spatial distribution of charge density in the environment of DNA
Version of Record online: 1 FEB 2004
Copyright © 1983 John Wiley & Sons, Inc.
Volume 22, Issue 11, pages 2331–2352, November 1983
How to Cite
Klein, B. J. and Pack, G. R. (1983), Calculations of the spatial distribution of charge density in the environment of DNA. Biopolymers, 22: 2331–2352. doi: 10.1002/bip.360221103
- Issue online: 1 FEB 2004
- Version of Record online: 1 FEB 2004
- Manuscript Accepted: 14 JUN 1983
- Manuscript Received: 7 DEC 1982
A technique for modeling the structured environmental charge distribution about isolated polyions of arbitrary geometry is presented and applied to B-DNA. It describes the three-dimensional variation of the continuous space charge and allows estimation of local electrostatic potentials and fields that the electrolytic environment induces at nuclei of the polyion. Calculations involve an iterative solution to the set of equations coupling electrostatic potential and average charge density in space. By dividing the region around a DNA segment into finite volume elements, sets of numerically stable atmospheric charge densities have been obtained over a range of concentrations of added monovalent salt. Results are in good agreement with those of Poisson-Boltzmann calculations on comparable systems and are consistent with findings from Monte Carlo simulations of DNA.