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November 17, 2025Journal of Chemical Theory and Computation

Constructing Generalized Sample Transition Probabilities with Biased Simulations

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Authors

WYWang YanbinJRJakub RydzewskiMCMing. Chen

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Overview

Analysis reveals that Markov chain effectively recovers eigenvalues in complex systems, suggesting new insights from biased simulations.

Key Points

  • The method demonstrates recovery of unbiased eigenvalues from biased simulations, enhancing accuracy.
  • Validation performed on met-enkephalin and harmonic oscillator demonstrates method reliability and robustness.
  • Analysis was conducted using a Markov chain approach, allowing for improved estimation of transition probabilities.
  • Proposed technique shows potential to advance kinetic understanding in molecular dynamics simulations.

Cite This Study

Yanbin et al. (2025) studied this question.

synapsesocial.com/papers/692509e8c0ce034ddc35272bhttps://doi.org/10.1021/acs.jctc.5c01307
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