The browser you are using is not supported by this website. All versions of Internet Explorer are no longer supported, either by us or Microsoft (read more here: https://www.microsoft.com/en-us/microsoft-365/windows/end-of-ie-support).

Please use a modern browser to fully experience our website, such as the newest versions of Edge, Chrome, Firefox or Safari etc.

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 - Undergoing reorganization
  • 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