Abstract
Computer simulation can provide valuable insight into the forces driving biomolecular liquid-liquid phase separation. However, the simulated systems have a limited size, which makes it important to minimize and control finite-size effects. Here, using a phenomenological free-energy ansatz, we investigate how the single-phase densities observed in a canonical system under coexistence conditions depend on the system size and the total density. We compare the theoretical expectations with results from Monte Carlo simulations based on a simple hydrophobic/polar protein model. We consider both cubic systems with spherical droplets and elongated systems with slab-like droplets. The results presented suggest that the slab simulation method greatly facilitates the estimation of the coexistence densities in the large-system limit.
Highlights
Liquid–liquid phase separation (LLPS) has recently been identified as an important driver of compartmentalization in living cells.1,2 Through LLPS, membraneless liquid droplets with high concentrations of proteins and nucleic acids are formed
The most widely used of these alternatives is explicit-chain simulation, which provides a versatile method for exploring the sequence-dependence of Intrinsically disordered proteins (IDPs) LLPS
We focus on the problem of determining the asymptotic coexistence densities ρcl and ρch, at a given temperature, from finite-size simulation data taken in the coexistence region
Summary
Liquid–liquid phase separation (LLPS) has recently been identified as an important driver of compartmentalization in living cells. Through LLPS, membraneless liquid droplets with high concentrations of proteins and nucleic acids are formed. Liquid–liquid phase separation (LLPS) has recently been identified as an important driver of compartmentalization in living cells.. Disordered proteins (IDPs) often play an important role in this process, and several IDPs have been shown to phase separate on their own in vitro.. The most widely used of these alternatives is explicit-chain simulation, which provides a versatile method for exploring the sequence-dependence of IDP LLPS as well as the basic structural properties of condensates. Both explicit-chain and field-theory simulations tend to become time-consuming for large systems, which makes it important to be able to minimize and control the system-size dependence of the results
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