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Generalized Poisson‐Boltzmann calculation of the distribution of electrolyte ions around the B‐ and Z‐conformers of DNA
Author(s) -
Pack George R.,
Klein Brian J.
Publication year - 1984
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.360231208
Subject(s) - conformational isomerism , chemistry , poisson–boltzmann equation , ion , counterion , radius , electrolyte , charge density , salt (chemistry) , poisson distribution , crystallography , computational chemistry , molecule , physics , organic chemistry , quantum mechanics , statistics , computer security , mathematics , electrode , computer science
A solution to the three‐dimensional Poisson‐Boltzmann equation, generalized to include the finite size of the ions, is presented for the environment of DNA in the B‐ and Z‐conformations. The results clearly indicate that despite the lower linear charge density of the left‐handed Z‐conformer, there is a higher concentration of Na + at the immediate surface of the Z‐from than at the surface of the B‐form. The average concentration of counterions within a 12‐Å radius of the DNA is, nonetheless, higher for the B‐ than for the Z‐form. Calculations of the electrostatic interactions of these conformers with an environment of 0.01 M monovalent salt show that the salt exerts a greater stabilizing effect on the left‐handed conformer than on the right‐handed form.