Free-Energy Landscapes of Ion Movement through a G-Quadruplex DNA Channel

被引：32

作者：

Akhshi, Parisa ^{[1
]}

Mosey, Nicholas J. ^{[1
]}

Wu, Gang ^{[1
]}

机构：

[1] Queens Univ, Dept Chem, Kingston, ON K7L 3N6, Canada

来源：

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION | 2012年 / 51卷 / 12期

基金：

加拿大自然科学与工程研究理事会;

关键词：

adaptive biasing force; DNA structures; ion transport; molecular dynamics; MOLECULAR-DYNAMICS SIMULATIONS; UNIMOLECULAR G-QUADRUPLEX; EMPIRICAL FORCE-FIELD; DIRECT NMR DETECTION; NUCLEIC-ACIDS; AMMONIUM ION; PEPTIDE NANOTUBE; STRUCTURAL-CHARACTERIZATION; COORDINATION SITES; WATER-MOLECULES;

D O I：

10.1002/anie.201107700

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

How easily can ions move in DNA channels? Three-dimensional free-energy landscapes for the movement of Na +, K +, and NH 4 + ions through G-quadruplex DNA channels have been obtained by molecular dynamics simulations. The computed results are in qualitative agreement with the limited experimental data: large K + and NH 4 + ions squeeze through the G-quartets with some difficulty, while Na + ions pass through with less impedance. Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

引用

页码：2850 / 2854

页数：5

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