生物分子凝聚体的腔方法统计力学
Statistical mechanics of biomolecular condensates via cavity methods
摘要：
在生命系统中相分离的物理机制可以发挥关键的生理作用，最近已经成为深入研究的焦点。在生物学领域的这种现象的强烈的异质性和无序的性质提出了困难的建模挑战，需要超越平均场方法的基础上假设一个自由能景观。我们在这项工作中采取的另一种途径是解决完整的统计力学问题，计算这些系统中的配分函数，从微观相互作用开始，通过腔方法。我们首先说明了简单的二元情况下的程序，然后我们成功地将其应用到三元系统，其中天真的平均场近似被证明是不够的。然后，我们证明了与晶格模型模拟的协议，最后对比我们的理论也与凝聚层形成的实验，在水溶液中的核苷酸和多聚赖氨酸的缔合解混。以这种方式，提供了不同类型的证据来支持腔方法作为生物分子凝聚定量建模的理想工具，在微观动力学的空间方面的准确考虑和植根于其分析易处理性的快速计算结果之间给出了最佳平衡。
英文摘要：
Physical mechanisms of phase separation in living systems can play key physiological roles and have recently been the focus of intensive studies. The strongly heterogeneous and disordered nature of such phenomena in the biological domain poses difficult modeling challenges that require going beyond mean field approaches based on postulating a free energy landscape. The alternative pathway we take in this work is to tackle the full statistical mechanics problem of calculating the partition function in these systems, starting from microscopic interactions, by means of cavity methods. We illustrate the procedure first on the simple binary case, and we then apply it successfully to ternary systems, in which the naive mean field approximations are proved inadequate. We then demonstrate the agreement with lattice model simulations, to finally contrast our theory also with experiments of coacervate formation by associative de-mixing of nucleotides and poly-lysine in aqueous solution. In this way, different types of evidence are provided to support cavity methods as ideal tools for quantitative modeling of biomolecular condensation, giving an optimal balance between the accurate consideration of spatial aspects of the microscopic dynamics and the fast computational results rooted in their analytical tractability.
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