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. Author manuscript; available in PMC: 2020 May 29.
Published in final edited form as: J Chem Theory Comput. 2020 Jan 30;16(2):1319–1332. doi: 10.1021/acs.jctc.9b01146

Figure 3.

Figure 3.

Backtracking in DPO4 folding. (A) The evolutions of native contact formation of DPO4 during folding under different confinements. Q(intra) (dashed lines) and Q(inter) (solid lines) are the fractions of intra- and interdomain contacts, respectively. (B) 2D free energy landscape projected onto Q(total) and Q(inter). Two parallel pathways are identified by proceeding through two different transition states (TS1 and TS2). (C) Evolutions of the native contact map in the two parallel folding pathways. Within the bottom-right triangle of each contact map panel, one representative DPO4 structure for the corresponding state is shown.