T<scp>RANSITION</scp>P<scp>ATH</scp>S<scp>AMPLING</scp>: Throwing Ropes Over Rough Mountain Passes, in the Dark

2002/07/28 by Peter G. Bolhuis, David Chandler, Christoph Dellago +1 · 37 citations
Biochemistry, Genetics and Molecular Biology · Physics and Astronomy · #Protein Structure and Dynamics #Spectroscopy and Quantum Chemical Studies #Theoretical and Computational Physics

paper · doi:10.1146/annurev.physchem.53.082301.113146

Abstract

This article reviews the concepts and methods of transition path sampling. These methods allow computational studies of rare events without requiring prior knowledge of mechanisms, reaction coordinates, and transition states. Based upon a statistical mechanics of trajectory space, they provide a perspective with which time dependent phenomena, even for systems driven far from equilibrium, can be examined with the same types of importance sampling tools that in the past have been applied so successfully to static equilibrium properties.

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• Variational path sampling of rare dynamical events
• Revisiting Shooting Point Monte Carlo Methods for Transition Path Sampling
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• Dynamical Rare event simulation techniques for equilibrium and non-equilibrium systems