Skip to main content

Enhanced Sampling Methods for Molecular Dynamics

Algorithms, Implementations, and Applications

  • 1st Edition - May 1, 2026
  • Latest edition
  • Author: Ron Elber
  • Language: English
  • Paperback ISBN:
    9 7 8 - 0 - 4 4 3 - 3 2 8 2 2 - 0
  • eBook ISBN:
    9 7 8 - 0 - 4 4 3 - 3 2 8 2 3 - 7

Enhanced Sampling Methods for Molecular Dynamics: Algorithms, Implementations, and Applications provides a single introductory resource for understanding enhanced sampling techni… Read more

Fall sale

Fall into Wisdom!

Save up to 25% off books and eBooks!

Elsevier academics book covers
Enhanced Sampling Methods for Molecular Dynamics: Algorithms, Implementations, and Applications provides a single introductory resource for understanding enhanced 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. A similar discussion of methodologies for enhanced sampling for kinetics then follows. Ron Elber considers exact and approximate approaches of enhanced sampling, their speed, rate of convergence, and accuracy. He examines the necessary inputs of these approaches, such as prior knowledge of the reaction coordinate (or several coarse variables). The chapters consider path integral formulation, Weighted Ensemble, Transition Path Sampling, and Milestoning. Finally, simple, detailed examples illustrate the enhancements and prepare the reader for their use in more complex systems. Enhanced Sampling Methods for Molecular Dynamics: Algorithms, Implementations, and Applications is written primarily for computational chemists and biochemists (graduate students and postdoctoral fellows) as well as computational and theoretical scientists who study molecular processes. Experimentalists in the biophysics and biochemistry fields, as well as practitioners in the drug and material design areas who use standard software tools to conduct MD simulations of their experimental systems will also find the book of interest.

Related books