Figure 2.
Comparison of the SMD and MetaD simulation results for the free-energy landscape of unfolding of a single helix in the trimeric coiled coil. The SMD results were obtained by fixing the Cα atoms of one end of the coiled coil while pulling the Cα atoms of the other end of three helices and eventually partitioning the forces to the number of helices. The MetaD results were predicted along a reaction coordinate d1, defined as the distance between the Cα atoms of the first and last residues of a single strand. To see this figure in color, go online.