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

J Chem Phys. 2022 Jan 7;156(1):015101. 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 loss of ergodicity.

MeSH terms

  • Computer Simulation
  • Hydrophobic and Hydrophilic Interactions
  • Monte Carlo Method
  • Proteins / chemistry*
  • Thermodynamics

Substances

  • Proteins