DNA凝聚的简单模拟
Simple simulations of DNA condensation.
作者信息
Stevens M J
机构信息
Sandia National Laboratory, P.O. Box 5800, MS 1111, Albuquerque, New Mexico 87185, USA.
出版信息
Biophys J. 2001 Jan;80(1):130-9. doi: 10.1016/S0006-3495(01)76000-6.
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 phenomenon 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.
摘要
对诸如DNA之类的半柔性聚电解质的简单珠簧模型进行了分子动力学模拟。所有电荷均进行了显式处理。从伸展的、非凝聚构象开始，在模拟中使用四价或三价抗衡离子时会形成凝聚结构。对于二价抗衡离子，不会形成凝聚物或凝聚物不稳定。描述了凝聚物形成的机制。简而言之，凝聚的发生是因为静电相互作用主导了熵，而有利的库仑结构是电荷有序状态。凝聚是一种普遍现象，在各种聚电解质参数下都会发生。环面和棒状是凝聚结构。当分子刚度足够强时，优先形成环面。
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