Finite-size shifts in simulated protein droplet phase diagrams
Nilsson, Daniel LU and Irbäck, Anders LU
(2021)
In Journal of Chemical Physics
154(23).
- 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... (More)
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.
(Less)
- author
- Nilsson, Daniel
LU
and Irbäck, Anders
LU
- organization
- publishing date
- 2021
- type
- Contribution to journal
- publication status
- published
- subject
- in
- Journal of Chemical Physics
- volume
- 154
- issue
- 23
- article number
- 235101
- publisher
- American Institute of Physics (AIP)
- external identifiers
-
- pmid:34241264
- scopus:85108005891
- ISSN
- 0021-9606
- DOI
- 10.1063/5.0052813
- language
- English
- LU publication?
- yes
- id
- 26911776-a25f-469d-99db-1147f8cd86bd
- date added to LUP
- 2021-08-12 11:56:02
- date last changed
- 2024-06-29 15:13:34
@article{26911776-a25f-469d-99db-1147f8cd86bd,
abstract = {{<p>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.</p>}},
author = {{Nilsson, Daniel and Irbäck, Anders}},
issn = {{0021-9606}},
language = {{eng}},
number = {{23}},
publisher = {{American Institute of Physics (AIP)}},
series = {{Journal of Chemical Physics}},
title = {{Finite-size shifts in simulated protein droplet phase diagrams}},
url = {{http://dx.doi.org/10.1063/5.0052813}},
doi = {{10.1063/5.0052813}},
volume = {{154}},
year = {{2021}},
}