Code for the article "Sequence-dependent biomolecular phase separation driven by short-ranged interaction: From material properties to coarsening dynamics"

Liquid-liquid phase separation (LLPS) of biomacromolecules drives the formation of biomolecularcondensates, which possess material properties crucial for various biological functions. While recentstudies have primarily focused on LLPS driven by long-ranged, non-specifc interactions, the role ofshort-range, one-to-one specifc interactions in sequence-dependent behavior still remains elusive. Inthis study, we combined theoretical analysis and coarse-grained molecular dynamics simulations tosystematically investigate the sequence-dependent material properties of biomolecular condensates.By introducing the sequence descriptor ϕ∗, we identifed strong correlations between ϕ∗ and keymaterial or structural properties, such as the single-chain radius of gyration, critical temperature,density, surface tension, viscosity, and diffusion coefcient. Notably, near critical points, surfacetension and viscosity exhibit distinct scaling relationships with temperature, with viscosity showingmuch greater sensitivity. Additionally, we found that sequences with high ϕ∗ may impede theefcient growth of droplets. Our fndings provide a framework for understanding sequence-dependentmaterial properties and offer valuable insights into designing biomolecular condensates with tailoredstability and dynamic functionality.

生物大分子（biomacromolecules）的液液相分离（Liquid-liquid phase separation, LLPS）可驱动生物分子凝聚体（biomolecular condensates）的形成，此类凝聚体所具备的材料特性对诸多生物学功能至关重要。尽管近期研究多聚焦于由长程非特异性相互作用介导的液液相分离，但短程一对一特异性相互作用在序列依赖性行为中的作用仍尚不明确。本研究结合理论分析与粗粒度分子动力学模拟（coarse-grained molecular dynamics simulations），系统探究了生物分子凝聚体的序列依赖性材料特性。通过引入序列描述符ϕ∗，本研究发现ϕ∗与多项关键材料或结构特性存在显著相关性，包括单链回转半径、临界温度、密度、表面张力、黏度以及扩散系数。值得注意的是，在临界点附近，表面张力与黏度均表现出与温度的独特标度关系，其中黏度的温度敏感性显著更强。此外，本研究还发现高ϕ∗值的序列可能会阻碍液滴的高效生长。本研究的发现为理解序列依赖性材料特性提供了理论框架，并为设计具备定制化稳定性与动态功能的生物分子凝聚体提供了极具价值的参考思路。