...
  • 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>Journal of Biomolecular Structure and Dynamics >Computational analysis on conformational dynamics of bone morphogenetic protein-2 (BMP-2)
【24h】

Computational analysis on conformational dynamics of bone morphogenetic protein-2 (BMP-2)

机译：骨形态发生蛋白-2构象动态的计算分析（BMP-2）

获取原文
获取原文并翻译 | 示例
           
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

BMP-2 is widely used for bone regeneration because of its ability to induce osteoblast differentiation and proliferation. The pharmaceutical application of BMP-2 as bone implant makes the studies on stability and conformational dynamics very relevant as proteins are functional only in their native three-dimensional state. Knowing the factors affecting BMP-2 structure becomes essential for designing bone implants activated by BMP-2. In order to explore the influence of temperature and hydration on protein conformation, we have performed the molecular dynamics (MD) simulations at the time scale of 100ns with two different force fields. We have examined the dynamic behaviour of BMP-2 monomer and dimer in aqueous medium as well as in vacuum at four different temperatures (300, 350, 400 and 450K). MD simulation of BMP-2 monomer and dimer in water and vacuum environments shows the major contribution of water in structure stabilization. Temperature of the system affects the secondary structure differently in case of monomer and dimer simulation and the dynamics also depends on the environment viz. vacuum and aqueous. Vacuum simulations show very early loss of the major secondary structure content. On the other hand, BMP-2 monomer and dimer in aqueous environment show the unfolding of -helix with increasing temperature. This unfolded -helix is converted into -sheet at 400K in monomer of BMP-2. Contrary to this, we did not observe -sheet formation in dimer BMP-2 even at 450K indicating that monomers are more aggregation prone entity as compared to dimers of BMP-2.
机译：BMP-2广泛用于骨再生，因为其诱导成骨细胞分化和增殖的能力。 BMP-2作为骨植入物的药物应用使得研究与蛋白质非常相关的稳定性和构象动态的研究仅在其天然三维状态下是功能性的。了解影响BMP-2结构的因素对于设计BMP-2激活的骨植入物是必不可少的。为了探讨温度和水化对蛋白质构象的影响，我们已经在100ns的时间等级进行了分子动力学（MD）模拟，具有两个不同的力场。我们已经检查了BMP-2单体和二聚体在水性介质中的动态行为以及在四种不同温度（300,350,400和450K）的真空中的真空。水和真空环境中BMP-2单体和二聚体的MD模拟显示了水结构稳定的主要贡献。在单体和二聚体仿真的情况下，系统的温度会影响二次结构，并且动态也取决于环境viz。真空和水性。真空模拟显示出主要次级结构含量的早期损失。另一方面，水性环境中BMP-2单体和二聚体显示出越来越多的温度的展开。该展开的-Helix在BMP-2的单体中转换为400K。与此相反，即使在450K处，我们并没有观察到二聚体BMP-2中的表格形成，表明单体与BMP-2二聚体相比，单体更具聚合易于实体。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱：kefu@zhangqiaokeyan.com

京公网安备：11010802029741号 ICP备案号：京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有

  • 客服微信

  • 服务号