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Title: Simple Simulations of DNA Condensation

Abstract

Molecular dynamics simulations of a simple, bead-spring model of semiflexible polyelectrolytes such as DNA are performed. All charges are explicitly treated. Starting from extended, noncondensed conformations, condensed structures form in the simulations with tetravalent or trivalent counterions. No condensates form or are stable for divalent counterions. The mechanism by which condensates form is described. Briefly, condensation occurs because electrostatic interactions dominate entropy, and the favored Coulombic structure is a charge ordered state. Condensation is a generic phenomena and occurs for a variety of polyelectrolyte parameters. Toroids and rods are the condensate structures. Toroids form preferentially when the molecular stiffness is sufficiently strong.

Authors:
Publication Date:
Research Org.:
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Sandia National Lab. (SNL-CA), Livermore, CA (United States)
Sponsoring Org.:
US Department of Energy (US)
OSTI Identifier:
759883
Report Number(s):
SAND2000-1633J
TRN: AH200031%%132
DOE Contract Number:  
AC04-94AL85000
Resource Type:
Journal Article
Journal Name:
Biophysical Journal
Additional Journal Information:
Other Information: Submitted to Biophysical Journal; PBD: 12 Jul 2000
Country of Publication:
United States
Language:
English
Subject:
59 BASIC BIOLOGICAL SCIENCES; MOLECULAR DYNAMICS METHOD; DNA; ELECTROSTATICS; ENTROPY; ELECTRONIC STRUCTURE; DEFORMATION; MOLECULAR STRUCTURE

Citation Formats

STEVENS, MARK J. Simple Simulations of DNA Condensation. United States: N. p., 2000. Web.
STEVENS, MARK J. Simple Simulations of DNA Condensation. United States.
STEVENS, MARK J. Wed . "Simple Simulations of DNA Condensation". United States. https://www.osti.gov/servlets/purl/759883.
@article{osti_759883,
title = {Simple Simulations of DNA Condensation},
author = {STEVENS, MARK J},
abstractNote = {Molecular dynamics simulations of a simple, bead-spring model of semiflexible polyelectrolytes such as DNA are performed. All charges are explicitly treated. Starting from extended, noncondensed conformations, condensed structures form in the simulations with tetravalent or trivalent counterions. No condensates form or are stable for divalent counterions. The mechanism by which condensates form is described. Briefly, condensation occurs because electrostatic interactions dominate entropy, and the favored Coulombic structure is a charge ordered state. Condensation is a generic phenomena and occurs for a variety of polyelectrolyte parameters. Toroids and rods are the condensate structures. Toroids form preferentially when the molecular stiffness is sufficiently strong.},
doi = {},
url = {https://www.osti.gov/biblio/759883}, journal = {Biophysical Journal},
number = ,
volume = ,
place = {United States},
year = {2000},
month = {7}
}