Enhanced condensate fluidity in modified patchy particle models

TL;DR

This paper introduces modified patchy particle models with flexible patches and weak isotropic attractions that accelerate dynamics while maintaining key properties, enabling better simulation of biomolecular condensates.

Contribution

The study develops and validates modified patchy particle models that improve simulation speed without sacrificing accuracy in representing condensate properties.

Findings

Models preserve phase behavior and local structure.

Significantly faster dynamics in simulations.

Enables larger, more complex system studies.

Abstract

Biomolecular condensates are formed via liquid-liquid phase separation of proteins, often together with nucleic acids, typically driven by interactions between low-affinity binding sites. The computational study of such condensates that accounts both for the droplet-scale fluid behavior and the internal structure of the condensate requires coarse-grained models. Recently, patchy particle models, representing proteins as sphere with a repulsive core and directional attractive patches, have emerged as a powerful tool. However, these simulations are typically limited by slow dynamics and struggle to capture the full range of material properties of fluid-like condensates. Here we study modified patchy particle models to simulate the formation and dynamics of biomolecular condensates. By incorporating flexible patches and weak isotropic attractions between cores, our models preserve key equilibrium characteristics, including the phase behavior and the local structure of the condensate, while significantly accelerating the system dynamics. These modifications enable the simulation of larger, more complex systems previously inaccessible due to prohibitive relaxation times and provide a versatile tool for studying condensate dynamics.