...
  • 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>Proceedings of the National Academy of Sciences of the United States of America >Landscape approaches for determining the ensemble of folding transition states: Success and failure hinge on the degree of frustration
【24h】

Landscape approaches for determining the ensemble of folding transition states: Success and failure hinge on the degree of frustration

机译：确定折叠过渡状态集合的景观方法：成功与失败取决于挫折程度

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

We present a method for determining structural properties of the ensemble of folding transition states from protein simulations. This method relies on thermodynamic quantities (free energies as a function of global reaction coordinates, such as the percentage of native contacts) and not on "kinetic" measurements (rates. trans- mission coefficients. complete trajectories); consequently. it re- quires fewer computational resources compared with other ap- proaches, making it more suited to large and complex models. We explain the theoretical framework that underlies this method and use it to clarify the connection between the experimentally deter- mined the value, a quantity determined by the ratio of rate and stability changes due to point mutations, and the average structure of the transition state ensemble. To determine the accuracy of this thermodynamic approach. we apply it to minimalist protein models and compare these results with the ones obtained by using the standard experimental procedure for determining. values. We show that the accuracy of both methods depends sensitively on the amount of frustration. In particular, the results are similar when applied to models with minimal amounts of frustration, charac- teristic of rapid-folding, single-domain globular proteins.
机译：我们提出了一种从蛋白质模拟中确定折叠过渡态集合的结构性质的方法。这种方法依赖于热力学量（自由能与全局反应坐标的函数，例如天然接触的百分比），而不依赖于“动力学”测量（速率，传输系数，完整轨迹）。所以。与其他方法相比，它需要更少的计算资源，使其更适合大型和复杂的模型。我们解释了该方法的基础理论框架，并使用它来阐明实验确定的值，由点突变引起的速率和稳定性变化之比确定的数量以及过渡状态集合的平均结构之间的联系。 。确定这种热力学方法的准确性。我们将其应用于极简蛋白模型，并将这些结果与通过使用标准实验程序确定的结果进行比较。价值观。我们表明，这两种方法的准确性都在很大程度上取决于挫折感。特别是，当将结果应用于具有最小挫败感，快速折叠的单域球状蛋白质的特征的模型时，结果是相似的。

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