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000904792 037__ $$aFZJ-2022-00122
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000904792 1001_ $$00000-0002-0354-8130$$aNilsson, Daniel$$b0
000904792 245__ $$aLimitations of field-theory simulation for exploring phase separation: The role of repulsion in a lattice protein model
000904792 260__ $$aMelville, NY$$bAmerican Institute of Physics$$c2022
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000904792 520__ $$aField-theory simulation by the complex Langevin method offers an alternative to conventional sampling techniques for exploring the forces driving biomolecular liquid-liquid phase separation. Such simulations have recently been used to study several polyampholyte systems. Here, we formulate a field theory corresponding to the hydrophobic/polar HP lattice protein model, with finite same-site repulsion and nearest-neighbor attraction between HH bead pairs. By direct comparison with particle-based Monte Carlo simulations, we show that complex Langevin sampling of the field theory reproduces the thermodynamic properties of the HP model only if the same-site repulsion is not too strong. Unfortunately, the repulsion has to be taken weaker than what is needed to prevent condensed droplets from assuming an artificially compact shape.  Analysis of a minimal and analytically solvable toy model hints that the sampling problems caused by repulsive interaction may stem from a loss of ergodicity.
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000904792 7001_ $$00000-0003-1533-1390$$aBozorg, Behruz$$b1
000904792 7001_ $$0P:(DE-Juel1)132590$$aMohanty, Sandipan$$b2
000904792 7001_ $$00000-0002-6798-9779$$aSöderberg, Bo$$b3
000904792 7001_ $$00000-0003-1384-0626$$aIrbäck, Anders$$b4$$eCorresponding author
000904792 773__ $$0PERI:(DE-600)1473050-9$$a10.1063/5.0070412$$gVol. 156, no. 1, p. 015101 -$$n1$$p015101 -$$tThe journal of chemical physics$$v156$$x0021-9606$$y2022
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