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
(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:
https://lup.lub.lu.se/record/d879d553-5aa8-416a-857d-2edb3424543c
- author
- Nilsson, Daniel
LU
; Bozorg, Behruz
LU
; Mohanty, Sandipan
; Söderberg, Bo
LU
and Irbäck, Anders
LU
- organization
- publishing date
- 2022-01-04
- 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}},
}