Journal Article

FZJ-2022-00122

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Limitations of field-theory simulation for exploring phase separation: The role of repulsion in a lattice protein model

Nilsson, D. ; Bozorg, B. ; Mohanty, S.FZJ* ; Söderberg, B. ; Irbäck, A. (Corresponding author)

2022
American Institute of Physics Melville, NY

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Please use a persistent id in citations: http://hdl.handle.net/2128/29913  doi:10.1063/5.0070412

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 a loss of ergodicity.

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Contributing Institute(s):

1. Jülich Supercomputing Center (JSC)

Research Program(s):

1. 5111 - Domain-Specific Simulation & Data Life Cycle Labs (SDLs) and Research Groups (POF4-511) (POF4-511)

Appears in the scientific report 2022

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Database coverage:
; ; ; Clarivate Analytics Master Journal List ; Current Contents - Physical, Chemical and Earth Sciences ; Ebsco Academic Search ; Essential Science Indicators ; IF < 5 ; JCR ; National-Konsortium ; SCOPUS ; Science Citation Index Expanded ; Web of Science Core Collection

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