Exploring the electrostatic energy landscape for tetraloop-receptor docking
Exploring the electrostatic energy landscape for tetraloop-receptor docking
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DOI：
10.1039/c3cp53655f
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发表时间：
2014-01-01
影响因子：
3.3
通讯作者：
Chen, Shi-Jie
中科院分区：
文献类型：
--
作者：
He, Zhaojian;Zhu, Yuhong;Chen, Shi-Jie
It has long been appreciated that Mg2+ is essential for the stabilization of RNA tertiary structure. However, the problem of quantitative prediction for the ion effect in tertiary structure folding remains. By using the virtual bond RNA folding model (Vfold) to generate RNA conformations and the newly improved tightly bound ion model (TBI) to treat ion-RNA interactions, we investigate Mg2+-facilitated tetraloop-receptor docking. For the specific construct of the tetraloop-receptor system, the theoretical analysis shows that the Mg2+-induced stabilizing force for the docked state is predominantly entropic and the major contribution comes from the entropy of the diffusive ions. Furthermore, our results show that Mg2+ ions promote tetraloop-receptor docking mainly through the entropy of the diffusive ions. The theoretical prediction agrees with experimental analysis. The method developed in this paper, which combines the theory for the (Mg2+) ion effects in RNA folding and RNA conformational sampling, may provide a useful framework for studying the ion effect in the folding of more complex RNA structures.
