Priyakumar U Deva, Mackerell Alexander D
Department of Pharmaceutical Sciences, School of Pharmacy, University of Maryland, Baltimore, Maryland 21201, USA.
J Am Chem Soc. 2006 Jan 25;128(3):678-9. doi: 10.1021/ja056445a.
Molecular dynamics simulations were performed to investigate GC and AT base opening events in DNA. Calculated equilibrium constants between the base open (or flipped) and closed states were shown to be in good agreement with experimental data from NMR imino proton exchange experiments. Analysis of the computed results indicates that the equilbrium constants are dominated by the opening of the A and G bases in the AT and GC base pairs, respectively. Thus, the present results predict that NMR imino proton exchange experiments of base opening are primarily monitoring the opening of purine bases.
进行分子动力学模拟以研究DNA中的GC和AT碱基打开事件。计算得到的碱基打开（或翻转）状态与关闭状态之间的平衡常数与核磁共振亚氨基质子交换实验的实验数据显示出良好的一致性。对计算结果的分析表明，平衡常数分别主要由AT碱基对中的A碱基和GC碱基对中的G碱基的打开所主导。因此，目前的结果预测，碱基打开的核磁共振亚氨基质子交换实验主要监测嘌呤碱基的打开。
