What question did this study set out to answer?

To establish a gauge-correction method that eliminates collective-variable dependence when computing transition-state free energy barriers from biased molecular dynamics simulations.

September 18, 2020The Journal of Chemical Physics

Free energy barriers from biased molecular dynamics simulations

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Authors

KBKristof M. Bal SFSatoru Fukuhara YSYasushi Shibuta

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Overview

Computational study reveals accurate free energy barriers across chemical and physical systems using gauge corrections, indicating a reliable pathway to determine reaction kinetics.

Key Points

To establish a gauge-correction method that eliminates collective-variable dependence when computing transition-state free energy barriers from biased molecular dynamics simulations.
Formulated a gauge correction framework to reweight simulated trajectories and remove coordinate-choice inconsistencies from the free energy surface.
Evaluated the correction approach across three representative systems: a particle solvated in a Lennard-Jones fluid, a Diels-Alder reaction, and the crystallization of liquid sodium.
Produced invariant, consistent free energy barriers that accurately represent transition-state kinetics across all tested physical and chemical transformations.
Demonstrated that standard and gauge-corrected free energy surfaces can be obtained from the same trajectory at negligible additional computational cost.
Achieved free energy surface convergence within sub-nanosecond timescales, facilitating kinetic modeling using high-level quantum mechanical calculations.

Cite This Study

Bal et al. (2020) studied this question.

synapsesocial.com/papers/6aa8ed4f262dd5f9576bf894 https://doi.org/10.1063/5.0020240

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September 18, 2020The Journal of Chemical Physics

Free energy barriers from biased molecular dynamics simulations

View Full Paper

Ask AI

Bookmark

Authors

KBKristof M. Bal SFSatoru Fukuhara YSYasushi Shibuta

Discussion

Member takes

Overview

Computational study reveals accurate free energy barriers across chemical and physical systems using gauge corrections, indicating a reliable pathway to determine reaction kinetics.

Key Points

To establish a gauge-correction method that eliminates collective-variable dependence when computing transition-state free energy barriers from biased molecular dynamics simulations.
Formulated a gauge correction framework to reweight simulated trajectories and remove coordinate-choice inconsistencies from the free energy surface.
Evaluated the correction approach across three representative systems: a particle solvated in a Lennard-Jones fluid, a Diels-Alder reaction, and the crystallization of liquid sodium.
Produced invariant, consistent free energy barriers that accurately represent transition-state kinetics across all tested physical and chemical transformations.
Demonstrated that standard and gauge-corrected free energy surfaces can be obtained from the same trajectory at negligible additional computational cost.
Achieved free energy surface convergence within sub-nanosecond timescales, facilitating kinetic modeling using high-level quantum mechanical calculations.

Cite This Study

Bal et al. (2020) studied this question.

synapsesocial.com/papers/6aa8ed4f262dd5f9576bf894 https://doi.org/10.1063/5.0020240

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