聖塔非研究所

TRAMbio:一個靈活的Python包,用於大分子的圖剛性分析

2025-10-28 · 已發表論文 · 更新 2026/08/30 下午12:48

摘要 Background Insight into the rigidity or flexibility of molecular structures is integral for a series of common research questions in molecular biology, including the identification of fun…

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  • 類型:已發表論文
  • 日期:2025-10-28

摘要

Background Insight into the rigidity or flexibility of molecular structures is integral for a series of common research questions in molecular biology, including the identification of functional regions, simulated 蛋白質 unfolding, or tracking and prediction of conformational changes in 蛋白質s over time. Determining rigidity in 3-dimensional space is a difficult problem in general. For a well-defined subclass of frameworks, however, this task can be solved in polynomial time with the help of constraint counting algorithms known as pebble games. Although this approach is well established, no easy-to-use implementation of the pebble game algorithm in the context of general graph analysis and molecular rigidity is currently available to researchers. Results To close this gap, we developed TRAMbio,

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