Enhanced Sampling Methods for Molecular Dynamics: Algorithms, Implementations, and Applications

Enhanced Sampling Methods for Molecular Dynamics: Algorithms, Implementations, and Applications covers sampling techniques for molecular dynamics studies of equilibrium and kinetics, discussing the theory, algorithm, and implementation of techniques for equilibrium studies, such as Umbrella Sampling, Replica Exchange, Generalized Ensembles, and Metadynamics. The book considers exact and approximate approaches of enhanced sampling, their speed, rate of convergence, and accuracy. Chapters consider path integral formulation, Weighted Ensemble, Transition Path Sampling, and Milestoning.

Finally, simple, detailed examples illustrate enhancements and prepare the reader for their use in more complex systems, making this an ideal resource for computational chemists, biochemists (graduate students and postdoctoral fellows), and computational and theoretical scientists who study molecular processes.