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Metadynamics simulations can now calculate the kinetics of rare events. This review covers methods, applications, and challenges in using enhanced sampling for molecular dynamics simulations to determine rate constants.

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Area of Science:

  • Computational chemistry and molecular dynamics simulations.
  • Enhanced sampling techniques for rare events.
  • Kinetics and free energy calculations.

Background:

  • Metadynamics is a key enhanced sampling algorithm for free energy landscapes.
  • Infrequent metadynamics, introduced a decade ago, enables calculation of transition kinetics.
  • Metadynamics-based methods are increasingly used in computational molecular science.

Purpose of the Study:

  • To review principles of elucidating kinetics from metadynamics-like approaches.
  • To discuss methodological developments in kinetics calculations using enhanced sampling.
  • To highlight applications and challenges in the field.

Main Methods:

  • Utilizing metadynamics and related enhanced sampling techniques.
  • Applying molecular dynamics simulations to rare events.
  • Analyzing free energy landscapes to determine kinetics and rate constants.

Main Results:

  • Metadynamics-based methods have been successfully applied to diverse systems.
  • These systems include protein-ligand binding, protein folding, chemical reactions, and nucleation.
  • The review synthesizes principles, developments, and applications.

Conclusions:

  • Metadynamics offers powerful tools for studying kinetics of rare events.
  • Accurate reconstruction of kinetics from enhanced sampling simulations presents challenges.
  • Future developments are expected to expand the scope and accuracy of these methods.