In recent years, several techniques to simulate conformational changes in macromolecules and to construct quantitative kinetic models from the simulation data have been developed and successfully applied to macromolecular systems with numerous metastable states and nontrivial kinetics (1, 5, 9). Often these simulations yield data which have not yet been measured in experiment.
At the same time, experimental techniques to measure the kinetics of conformational changes in large molecules on a single-molecule level has made considerable progress (2, 3, 4, 6, 7). However, so far these experiments are typically analyzed using simple statistical techniques, with which most of the kinetic information hidden in these data cannot be accessed. Stochastic models - similar to those used in the analysis of molecular simulation data - have the potential to reveal kinetic networks from single-molecule experiments even for systems with highly complex kinetics (8). Moreover, molecular simulation will prove to be an indispensable tool for the structural interpretation of single-molecule experiments.
In short, the field is still lacking exchange between simulators, theoreticians and experimentalists.