期刊
NUCLEIC ACIDS RESEARCH
卷 41, 期 4, 页码 2723-2735出版社
OXFORD UNIV PRESS
DOI: 10.1093/nar/gks1331
关键词
-
资金
- COST [MP0802]
- CCRCB
- 'CEITEC - Central European Institute of Technology' from European Regional Development Fund [CZ.1.05/1.1.00/02.0068]
- Grant Agency of the Czech Republic [P208/11/1822]
- Cancer Research UK programme
The human telomeric DNA sequence with four repeats can fold into a parallel-stranded propeller-type topology. NMR structures solved under molecular crowding experiments correlate with the crystal structures found with crystal-packing interactions that are effectively equivalent to molecular crowding. This topology has been used for rationalization of ligand design and occurs experimentally in a number of complexes with a diversity of ligands, at least in the crystalline state. Although G-quartet stems have been well characterized, the interactions of the TTA loop with the G-quartets are much less defined. To better understand the conformational variability and structural dynamics of the propeller-type topology, we performed molecular dynamics simulations in explicit solvent up to 1.5 mu s. The analysis provides a detailed atomistic account of the dynamic nature of the TTA loops highlighting their interactions with the G-quartets including formation of an A: A base pair, triad, pentad and hexad. The results present a threshold in quadruplex simulations, with regards to understanding the flexible nature of the sugar-phosphate backbone in formation of unusual architecture within the topology. Furthermore, this study stresses the importance of simulation time in sampling conformational space for this topology.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据