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Transition path time distributions.

M Laleman1, E Carlon1, H Orland2

  • 1KU Leuven, Institute for Theoretical Physics, Celestijnenlaan 200D, 3001 Leuven, Belgium.

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|December 10, 2017
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Summary
This summary is machine-generated.

This study calculates the full transition path time distribution for a single particle crossing a barrier, including inertial effects. Results offer insights into biomolecular folding dynamics and experimental measurements.

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Area of Science:

  • Biophysics
  • Chemical Physics
  • Statistical Mechanics

Background:

  • Biomolecular folding is often modeled as a two-state transition on a free energy landscape.
  • Transition paths are critical segments of molecular dynamics trajectories crossing energy barriers.
  • Experimental measurements of transition path times and their distributions are increasingly available for biomolecules.

Purpose of the Study:

  • To calculate the full transition path time distribution for a single stochastic particle crossing a parabolic barrier.
  • To incorporate inertial terms, often neglected, into the analysis of transition path dynamics.
  • To compare results with the high friction limit and assess the influence of inertia.

Main Methods:

  • Derivation of the full transition path time distribution for a stochastic particle.
  • Inclusion of inertial terms in the stochastic dynamics model.
  • Analytical calculation of average transition path times.

Main Results:

  • The full transition path time distribution was derived, accounting for inertial effects.
  • Average transition path times were calculated.
  • Similarities and differences between the inertial and high friction limits were identified.

Conclusions:

  • Inertial terms significantly influence short-time dynamics relevant to transition paths.
  • The derived distribution provides a more complete model for understanding biomolecular transition dynamics.
  • This work bridges theoretical calculations with experimental observations in biomolecular folding.