广义柔度-刚度指数
Generalized flexibility-rigidity index
摘要：
柔度-刚性指数（FRI）已发展成为大分子热波动分析和B因子预测的一种稳健、准确和有效的方法。FRI的性能取决于其刚度指标和柔度指标的计算公式。在这项工作中，我们引入替代刚性和柔性配方。利用经典高斯曲面的结构构造了一种新的刚性指标，从而得到一类新的刚性密度，并将经典高斯曲面作为其特例。此外，我们引入了一种新的类型的灵活性指数的基础上的领域指标的属性归一化刚性密度。这些广义FRI（gFRI）方法已被广泛验证的364蛋白质的B因子预测。gFRI显著优于经典的高斯网络模型（GNM），是准确、稳健和有效分析蛋白质柔性和波动的新一代方法。最后，基于gFRI的分子表面生成和柔性可视化演示。
英文摘要：
Flexibility-rigidity index (FRI) has been developed as a robust, accurate and efficient method for macromolecular thermal fluctuation analysis and B-factor prediction. The performance of FRI depends on its formulations of rigidity index and flexibility index. In this work, we introduce alternative rigidity and flexibility formulations. The structure of the classic Gaussian surface is utilized to construct a new type of rigidity index, which leads to a new class of rigidity densities with the classic Gaussian surface as a special case. Additionally, we introduce a new type of flexibility index based on the domain indicator property of normalized rigidity density. These generalized FRI (gFRI) methods have been extensively validated by the B-factor predictions of 364 proteins. Significantly outperforming the classic Gaussian network model (GNM), gFRI is a new generation of methodologies for accurate, robust and efficient analysis of protein flexibility and fluctuation. Finally, gFRI based molecular surface generation and flexibility visualization are demonstrated.
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