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- W2034280286 abstract "Flat-histogram techniques provide a powerful approach to the simulation of first-order-like phase transitions and are potentially very useful for protein studies. Here, we test this approach by implicit solvent all-atom Monte Carlo (MC) simulations of peptide aggregation, for a 7-residue fragment (GIIFNEQ) of the Cu/Zn superoxide dismutase 1 protein (SOD1). In simulations with 8 chains, we observe two distinct aggregated/non-aggregated phases. At the midpoint temperature, these phases coexist, separated by a free-energy barrier of height 2.7 $k_{text{B}}T$kBT. We show that this system can be successfully studied by carefully implemented flat-histogram techniques. The frequency of barrier crossing, which is low in conventional canonical simulations, can be increased by turning to a two-step procedure based on the Wang-Landau and multicanonical algorithms." @default.
- W2034280286 created "2016-06-24" @default.
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- W2034280286 date "2011-09-28" @default.
- W2034280286 modified "2023-10-17" @default.
- W2034280286 title "Accelerating atomic-level protein simulations by flat-histogram techniques" @default.
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- W2034280286 doi "https://doi.org/10.1063/1.3643328" @default.
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