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Calculations of the spatial distribution of charge density in the environment of DNA
Author(s) -
Klein Brian J.,
Pack George R.
Publication year - 1983
Publication title -
biopolymers
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.556
H-Index - 125
eISSN - 1097-0282
pISSN - 0006-3525
DOI - 10.1002/bip.360221103
Subject(s) - charge density , chemistry , monte carlo method , charge (physics) , poisson's equation , electrolyte , electrostatics , range (aeronautics) , statistical physics , molecular physics , poisson distribution , poisson–boltzmann equation , space (punctuation) , computational physics , molecular dynamics , chemical physics , physics , computational chemistry , ion , quantum mechanics , materials science , philosophy , linguistics , statistics , mathematics , organic chemistry , electrode , composite material
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.