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. 2019 Oct 11;10:4662. doi: 10.1038/s41467-019-12700-w

Fig. 1.

Fig. 1

Free energy landscapes, topology, and energy transport. a Conformational clusters within the Aib10 free energy landscape at the solvent bath temperature TB = 230.0 K. The size of a data point reflects the relative population of a k–means structural cluster at 2.6 nm root–mean–square deviation (RMSD) cutoff. States for a right–handed helix are colored from blue (more chiral) to green (less chiral), while those of a left–handed helix are uniformly gray. Helicity parameters and ensemble determinations follow ref. 43; b Major conformers in the Aib10 structural ensemble. The C–terminal heater residue is denoted by a red asterisk (*), and hydrogen bonds are colored green; c Thermal transport profile from NEMD simulations, characterized as a per–residue kinetic temperature elevation ΔTB,j(t) = 〈Tj(t)〉 − TB with respect to the solvent bath. The dashed, white line demarcates the ballistic front; d Differential heat transport between a full structural ensemble and those (ΔTB,jλ) containing only λ = helical, hairpin, or unstructured populations. Upper and lower limits on the temperature elevation (e.g., on ΔTB,j) provide a cutoff for all values lying above or below the bound, respectively