Enhanced Sampling Methods: Understanding the Relationship of Replica Exchange and Multicanonical Types of Methods and Predicting their Performance in Real Applications


Conventional Monte Carlo (MC) and Molecular Dynamics (MD) calculations have difficulty producing reliable equilibrium samples because of long relaxation times. This problem occur s in many scientific areas. For computational sampling in molecules, tremendous progress has been made over time in what can be done (left), but only the smallest and fastest peptides can be simulated long enough to equilibrate their conformations.