Finite-size shifts in simulated protein droplet phase diagrams
(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
- 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
- 2024-09-21 23:09:06
@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}}, }