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| 001 | 904792 | ||
| 005 | 20230123110548.0 | ||
| 024 | 7 | _ | |a 10.1063/5.0070412 |2 doi |
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| 100 | 1 | _ | |a Nilsson, Daniel |0 0000-0002-0354-8130 |b 0 |
| 245 | _ | _ | |a Limitations of field-theory simulation for exploring phase separation: The role of repulsion in a lattice protein model |
| 260 | _ | _ | |a Melville, NY |c 2022 |b American Institute of Physics |
| 336 | 7 | _ | |a article |2 DRIVER |
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| 520 | _ | _ | |a 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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| 700 | 1 | _ | |a Bozorg, Behruz |0 0000-0003-1533-1390 |b 1 |
| 700 | 1 | _ | |a Mohanty, Sandipan |0 P:(DE-Juel1)132590 |b 2 |
| 700 | 1 | _ | |a Söderberg, Bo |0 0000-0002-6798-9779 |b 3 |
| 700 | 1 | _ | |a Irbäck, Anders |0 0000-0003-1384-0626 |b 4 |e Corresponding author |
| 773 | _ | _ | |a 10.1063/5.0070412 |g Vol. 156, no. 1, p. 015101 - |0 PERI:(DE-600)1473050-9 |n 1 |p 015101 - |t The journal of chemical physics |v 156 |y 2022 |x 0021-9606 |
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