A network of conformational transitions in an unfolding process of HP-35 revealed by high-temperature MD simulation and a Markov state model
(color online) (a) Three pairwise distances of the atoms that compose the hydrophobic core. The distance between the HZ atom of PHE7 and the HB2 atom of PHE18 is marked as 1, the distance between the HE1 atom of PHE11 and the HB3 atom of LEU29 is marked as 2, and the distance between the HZ atom of PHE18 and the HG3 atom of LYS30 is marked as 3. (b)–(d) The time evolution of these three distances.
