DNA-Dendrimer Nanocluster Electrostatics Prediction with the Nonlinear Poisson-Boltzmann Equation
Authors: Nikakhtar, Ali; Nasehzadeh, Asadollah; Naghibi-Beidokhti, Hossein; Mansoori, G. Ali
Source: Journal of Computational and Theoretical Nanoscience, Volume 2, Number 3, September 2005 , pp. 378-384(7)
Publisher: American Scientific Publishers
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Abstract:
A DNA-dendronized polymer nano-cluster (or inclusion aggregate) is generally formed by wrapping the DNA around a dendronized polymer which has a cylindrical shape. The electrostatic free energy in terms of different contributions of fixed and mobile charges and the entropic free energy of mixing of mobile species and solvent have been determined by solving the nonlinear Poisson-Boltzmann equation. The electrostatic potential generated around the nano-cluster, which plays a central role in biological systems, is determined by a finite-difference method. Thermodynamics of fixed ions, mobile ions, solvent and total system is considered for several conformations in different ionic strengths. It is shown that in a series of conformations at constant temperature and constant ionic strength, the electrostatic and entropic free energies primarily decrease sharply and then smoothly increase with increment of the wrapped DNA pitches. This indicates that the average concentrations of positive and negative mobile ions have been increased and decreased, respectively in these conformations.Keywords: CLUSTERATION; DENDRIMER; DENDRONIZED POLYMER; DNA; DSDNA; ELECTROSTATIC ENERGIES; ELECTROSTATIC FREE ENERGY; ENTROPIC FREE ENERGY; NANO-CLUSTER; NANO-CYLINDER; PAMAM; POISSON-BOLTZMANN EQUATION; GENE THERAPY
Document Type: Research article
DOI: 10.1166/jctn.2005.207
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