Molecular dynamics simulations for the detection of unfolding pathways and stable conformations of DNA G-quadruplexes (C08*)

用于检测 DNA G 四链体的展开途径和稳定构象的分子动力学模拟 (C08*)

• 批准号: 265625039
• 金额: --
• 依托单位: Institut für Energie- und Klimaforschung (IEK)
• 依托单位国家: 德国
• 项目类别: Collaborative Research Centres
• 财政年份: 2015
• 资助国家: 德国
• 起止时间: 2014-12-31 至 2017-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/265625039?language=en
• 关键词: Molecular; dynamics; simulations; detection; unfolding

We study the unfolding pathways and stable conformations of DNA G-quadruplexes via atomistic molecular dynamics simulations. G-quadruplexes are a specific class of non-Watson-Crick-like DNA structures which consist of repetitive sequences of guanine. It is planned to force the unfolding of these structures in terms of biased Metadynamics simulations which also allows us to study stable conformations with regard to the calculated free energy landscapes. Further analysis includes the usage of umbrella integration which will give detailed insights into the unfolding mechanism. In addition, the influence of osmolytes on the stability of the structures will be investigated.

我们通过原子分子动力学模拟研究了DNA G-四链体的解折叠途径和稳定构象。G-四链体是一类特殊的非沃森-克里克样DNA结构，由鸟嘌呤重复序列组成。计划迫使这些结构在有偏见的Metadaptics模拟方面展开，这也使我们能够研究与计算的自由能景观有关的稳定构象。进一步的分析包括伞式集成的使用，这将详细了解展开机制。此外，将研究渗透剂对结构稳定性的影响。