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Everything about Transition path sampling

Transition path sampling (TPS) is a rare-event sampling method used in computer simulations of rare events: physical or chemical transitions of a system from one stable state to another that occur too rarely to be observed on a computer timescale. Examples include protein folding, chemical reactions and nucleation. Standard simulation tools such as molecular dynamics can generate the dynamical trajectories of all the atoms in the system. However, because of the gap in accessible time-scales between simulation and reality, even present supercomputers might require years of simulations to show an event that occurs once per millisecond without some kind of acceleration. Wikipedia →

🧭 Start here: a 6-step reading path

  1. Read the overview: Transition path samplingA 5-minute orientation
  2. Skim a recent paper: Combining Transition Path Sampling with Data-Driven Collective Variables through a Reactivity-Biased Shooting AlgorithmInfluential work since 2022
  3. Pick up a classic book: Software EngineeringThe most-reprinted book on the subject
  4. Read the landmark paper: Transition path sampling and the calculation of rate constantsCited 987 times
  5. Go sideways: Rare event samplingA closely related topic
  6. Go sideways: Stochastic process rare event samplingA closely related topic

📖 Definitions

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🗂️ The subject at a glance

  1. Transition path ensemble
  2. Rate constant computation
  3. Transition interface sampling
  4. Time Dependent Processes
  5. Cited references
  6. More references

🏆 Landmark papers (most cited)

🆕 Influential since 2022

📚 Books worth reading

Ranked by number of editions on Open Library, a rough measure of how lasting a book is.

🔗 Related topics