
Anders Irbäck
Professor

Finite-size shifts in simulated protein droplet phase diagrams
Author
Summary, in English
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.
Department/s
- Computational Biology and Biological Physics - Undergoing reorganization
- eSSENCE: The e-Science Collaboration
Publishing year
2021
Language
English
Publication/Series
Journal of Chemical Physics
Volume
154
Issue
23
Document type
Journal article
Publisher
American Institute of Physics (AIP)
Topic
- Other Physics Topics
- Biophysics
Status
Published
ISBN/ISSN/Other
- ISSN: 0021-9606