Figure 6. Ability of polymer models to recover ensemble properties from simulation data.

(A) Mean transfer efficiency computed from simulations of a simple homopolymer (Val₁₀₀), as a function of simulation temperature. (B) Scaling exponent ν computed directly from internal distance scaling (Borgia et al., 2016) in the simulation, and from the SAW-ν model (Zheng et al., 2018). Fixed ν implicit in Gaussian chain and SAW-EV models shown for reference (horizontal lines). Broken vertical lines indicate temperatures corresponding to ν ≈ 0.5 and ν ≈ 0.6 in (E) and (F). (C) End-to-end distance, R, and (D) radius of gyration, R_g, as a function of temperature, as calculated directly from the simulation, and as inferred from each polymer model (see legend in B). (E, F) P(r) at ν ≈ 0.5 and ν ≈ 0.6 respectively, as calculated directly from the simulation and as determined from fitting polymer models to the FRET efficiencies in (A).