Finite-size shifts in simulated protein droplet phase diagrams.
J Chem Phys
; 154(23): 235101, 2021 Jun 21.
Article
en En
| MEDLINE
| ID: mdl-34241264
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.
Texto completo:
1
Colección:
01-internacional
Banco de datos:
MEDLINE
Tipo de estudio:
Qualitative_research
Idioma:
En
Revista:
J Chem Phys
Año:
2021
Tipo del documento:
Article
País de afiliación:
Suecia