Fig. 3.
Dual basin modeling. Free energy profiles for dual basin simulations of mitoNEET. (A) Simulations performed at the folding temperature of native mitoNEET with all native contacts and dihedrals. Two basins are present corresponding to native mitoNEET and the unfolded state. The unswapped configuration is accessible, but is unstable at Tf(N). (B) Analysis of folding of native and unswapped mitoNEET with a dual basin simulations performed at 0.98 Tf(N) of native mitoNEET. A third basin is present corresponding to the unswapped configuration. (C) Dual basin simulations performed at Tf(N) with relaxation of contacts and dihedrals in loop 2 allow the formation of the unswapped configuration.