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Photo of Anders Irbäck

Anders Irbäck

Professor

Photo of Anders Irbäck

Finite-size shifts in simulated protein droplet phase diagrams

Author

  • Daniel Nilsson
  • Anders Irbäck

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 - Has been reorganised
  • eSSENCE: The e-Science Collaboration
  • Computational Science for Health and Environment

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

Research group

  • Computational Science for Health and Environment

ISBN/ISSN/Other

  • ISSN: 0021-9606