Transition Path Sampling Simulations of Biological Systems

  • Dellago C
  • Bolhuis P
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Transition path sampling is a computational method for the simulation of rare but important events occurring in complex systems. Based on a statistical mechanics in trajectory space, transition path sampling can be applied to identify mechanisms and de- termine rate constants. Here we review the basic ideas and algorithms of transition path sampling and discuss some recent applications of this methodology to problems in mo- lecular biology including protein folding, enzyme catalysis, and processes occurring in lipid bilayers.

Author-supplied keywords

  • Computer simulation
  • Rare events
  • Transition path sampling

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  • Christoph Dellago

  • Peter G. Bolhuis

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