Simple Simulations of DNA Condensation

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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 ... continued below

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27 p.

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STEVENS,MARK J. July 12, 2000.

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  • Sandia National Laboratories
    Publisher Info: Sandia National Labs., Albuquerque, NM, and Livermore, CA (United States)
    Place of Publication: Albuquerque, New Mexico

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Description

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.

Physical Description

27 p.

Notes

OSTI as DE00759883

Medium: P; Size: 27 pages

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  • Journal Name: Biophysical Journal; Other Information: Submitted to Biophysical Journal

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  • Report No.: SAND2000-1633J
  • Grant Number: AC04-94AL85000
  • Office of Scientific & Technical Information Report Number: 759883
  • Archival Resource Key: ark:/67531/metadc711867

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  • July 12, 2000

Added to The UNT Digital Library

  • Sept. 12, 2015, 6:31 a.m.

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  • April 10, 2017, 6:41 p.m.

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STEVENS,MARK J. Simple Simulations of DNA Condensation, article, July 12, 2000; Albuquerque, New Mexico. (digital.library.unt.edu/ark:/67531/metadc711867/: accessed October 23, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.