What question did this study set out to answer?

To develop a framework that estimates full path lengths and kinetic properties from REPPTIS simulations.

February 5, 2026Journal of Chemical Theory and Computation

Estimating Full Path Lengths and Kinetics from Partial Path Transition Interface Sampling Simulations

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To develop a framework that estimates full path lengths and kinetic properties from REPPTIS simulations.
Introduced a Markov state model framework to analyze overlapping partial paths.
Derived closed formulas for crossing probability, mean first passage times, flux, and rate constant.
Validated the approach using Brownian and Langevin particle simulations and the KCl dissociation in solution.
REPPTIS accurately reproduces the exact kinetics benchmark in simulated systems.
The framework underestimates the experimental dissociation rate in the trypsin-benzamidine complex case.

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Implication

This work introduces a new framework to estimate kinetic properties from partial paths in molecular dynamics simulations, enhancing computational efficiency.

Cite This Study

Vervust et al. (2026) studied this question.

synapsesocial.com/papers/69843371f1d9ada3c1fb09c6 https://doi.org/10.1021/acs.jctc.5c01498

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Implication

This work introduces a new framework to estimate kinetic properties from partial paths in molecular dynamics simulations, enhancing computational efficiency.

Estimating Full Path Lengths and Kinetics from Partial Path Transition Interface Sampling Simulations

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Discussion

Implication

Cite This Study

Estimating Full Path Lengths and Kinetics from Partial Path Transition Interface Sampling Simulations

Key Points

Discussion

Implication

Cite This Study

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