Association-induced conformational switching in biomolecules studied by Molecular Dynamics simulations (B02)

通过分子动力学模拟研究生物分子中关联诱导的构象转换 (B02)

• 批准号: 224227929
• 金额: --
• 依托单位: Lehrstuhl für Theoretische Biophysik - Molekulardynamik
• 依托单位国家: 德国
• 项目类别: Collaborative Research Centres
• 财政年份: 2012
• 资助国家: 德国
• 起止时间: 2011-12-31 至 2023-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/224227929?language=en
• 关键词: Association; induced; conformational; switching; biomolecules

Molecular Dynamics (MD) simulations allow one to study biomolecular binding and associated conformational changes at atomic resolution. We will apply MD-simulations and advanced sampling techniques to understand the molecular details of conformational switching processes on several model systems most of which are studied experimentally in the CRC1035. This will include the transition of a DNA-binding domain from a partially unfolded state to a folded state upon binding to DNA, folding transitions of disordered segments in the interleukin IL23α upon association with IL12β to form a functional IL23 complex and how post-translational modification can modulate conformational switching in GTPase proteins. Experimental structural data will help to start and guide the simulation studies.

分子动力学(MD)模拟使人们能够在原子分辨率下研究生物分子结合和相关的构象变化。我们将应用分子动力学模拟和先进的采样技术来了解几个模型系统上构象转换过程的分子细节，其中大多数是在CRC1035中进行实验研究的。这将包括DNA结合结构域在与DNA结合时从部分未折叠状态到折叠状态的转变，IL-23α中无序片段与IL-12β结合形成功能性IL-23复合体的折叠转变，以及翻译后修饰如何调节GTP酶蛋白的构象转换。实验结构数据将有助于启动和指导模拟研究。