Figure 1.

Models of the open and closed states of adenylate kinase. Angles θ_NMP and θ_LID are used to compare fast coMD path sampling by Gur et al. (8) with the two-dimensional potential of mean force by Beckstein et al. (11) obtained through more dynamic importance sampling. Conformers from independent coMD simulations starting from closed (magenta) or open (black) substates lead to a well-defined pathway of the landscape. The free energy is color-coded with reference to the lowest energy points on the surface. See Gur et al. (8) for computational details. To see this figure in color, go online.