Skip to main content

Lund University Publications

LUND UNIVERSITY LIBRARIES

Limitations of field-theory simulation for exploring phase separation: The role of repulsion in a lattice protein model

Nilsson, Daniel LU ; Bozorg, Behruz LU ; Mohanty, Sandipan ; Söderberg, Bo LU and Irbäck, Anders LU orcid (2022) In The Journal of chemical physics 156(1).
Abstract
Field-theory simulation by the complex Langevin method offers an alternative to conventional sampling techniques for exploring the forces driving biomolecular liquid–liquid phase separation. Such simulations have recently been used to study several polyampholyte systems. Here, we formulate a field theory corresponding to the hydrophobic/polar (HP) lattice protein model, with finite same-site repulsion and nearest-neighbor attraction between HH bead pairs. By direct comparison with particle-based Monte Carlo simulations, we show that complex Langevin sampling of the field theory reproduces the thermodynamic properties of the HP model only if the same-site repulsion is not too strong. Unfortunately, the repulsion has to be taken weaker than... (More)
Field-theory simulation by the complex Langevin method offers an alternative to conventional sampling techniques for exploring the forces driving biomolecular liquid–liquid phase separation. Such simulations have recently been used to study several polyampholyte systems. Here, we formulate a field theory corresponding to the hydrophobic/polar (HP) lattice protein model, with finite same-site repulsion and nearest-neighbor attraction between HH bead pairs. By direct comparison with particle-based Monte Carlo simulations, we show that complex Langevin sampling of the field theory reproduces the thermodynamic properties of the HP model only if the same-site repulsion is not too strong. Unfortunately, the repulsion has to be taken weaker than what is needed to prevent condensed droplets from assuming an artificially compact shape. Analysis of a minimal and analytically solvable toy model hints that the sampling problems caused by repulsive interaction may stem from loss of ergodicity.
(Less)
Please use this url to cite or link to this publication:
author
; ; ; and
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
The Journal of chemical physics
volume
156
issue
1
article number
015101
publisher
American Institute of Physics (AIP)
external identifiers
  • scopus:85123043963
  • pmid:34998327
ISSN
0021-9606
DOI
10.1063/5.0070412
language
English
LU publication?
yes
id
d879d553-5aa8-416a-857d-2edb3424543c
date added to LUP
2022-03-30 18:43:03
date last changed
2024-04-19 02:53:19
@article{d879d553-5aa8-416a-857d-2edb3424543c,
  abstract     = {{Field-theory simulation by the complex Langevin method offers an alternative to conventional sampling techniques for exploring the forces driving biomolecular liquid–liquid phase separation. Such simulations have recently been used to study several polyampholyte systems. Here, we formulate a field theory corresponding to the hydrophobic/polar (HP) lattice protein model, with finite same-site repulsion and nearest-neighbor attraction between HH bead pairs. By direct comparison with particle-based Monte Carlo simulations, we show that complex Langevin sampling of the field theory reproduces the thermodynamic properties of the HP model only if the same-site repulsion is not too strong. Unfortunately, the repulsion has to be taken weaker than what is needed to prevent condensed droplets from assuming an artificially compact shape. Analysis of a minimal and analytically solvable toy model hints that the sampling problems caused by repulsive interaction may stem from loss of ergodicity.<br/>}},
  author       = {{Nilsson, Daniel and Bozorg, Behruz and Mohanty, Sandipan and Söderberg, Bo and Irbäck, Anders}},
  issn         = {{0021-9606}},
  language     = {{eng}},
  month        = {{01}},
  number       = {{1}},
  publisher    = {{American Institute of Physics (AIP)}},
  series       = {{The Journal of chemical physics}},
  title        = {{Limitations of field-theory simulation for exploring phase separation: The role of repulsion in a lattice protein model}},
  url          = {{http://dx.doi.org/10.1063/5.0070412}},
  doi          = {{10.1063/5.0070412}},
  volume       = {{156}},
  year         = {{2022}},
}