变构景观：量化生物分子系统中的热力学耦合
The allostery landscape: quantifying thermodynamic couplings in biomolecular systems
摘要：
在大多数生物学过程中，细菌起着重要的作用。然而，很少有理论可以描述它的两个状态模型之外。在这里，我们使用统计力学的方法来表明，两个集体变量之间的变构耦合不是一个单一的数字，而是一个二维的热力学耦合函数，是直接相关的互信息从信息论和copula密度函数从概率论。在此基础上，我们演示了如何量化的贡献，具体的能量项的热力学耦合功能，使分解，揭示变构的机制。我们说明了热力学耦合函数及其使用，通过显示丙氨酸二肽分子中的变构耦合如何有助于Φ/π自由能表面的整体形状，并通过识别这种耦合所必需的相互作用。
英文摘要：
Allostery plays a fundament role in most biological processes. However, little theory is available to describe it outside of two-state models. Here we use a statistical mechanical approach to show that the allosteric coupling between two collective variables is not a single number, but instead a two-dimensional thermodynamic coupling function that is directly related to the mutual information from information theory and the copula density function from probability theory. On this basis, we demonstrate how to quantify the contribution of specific energy terms to this thermodynamic coupling function, enabling a decomposition that reveals the mechanism of allostery. We illustrate the thermodynamic coupling function and its use by showing how allosteric coupling in the alanine dipeptide molecule contributes to the overall shape of the Φ/Ψ free energy surface, and by identifying the interactions that are necessary for this coupling.
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