Weighted ensemble simulations for conformational changes of proteins

The weighted ensemble simulation is an efficient numerical method to simulate rare events such as conformational change of biomolecules due to its parallel processing and resampling procedure. We here apply the method to the conformational change of an enzyme protein, adenylate kinase, which was previously studied by us using the string method to calculate the minimum free energy pathways, and extract the transition rate and path ensembles for the analysis of its biological function.