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Finite-size shifts in simulated protein droplet phase diagrams

Nilsson, Daniel LU and Irbäck, Anders LU orcid (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.

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author
and
organization
publishing date
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
  • scopus:85108005891
  • pmid:34241264
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
2024-06-15 14:07:51
@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}},
}