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Related Experiment Video

Updated: Aug 4, 2025

Hyperpolarized Xenon for NMR and MRI Applications

Hyperpolarized Xenon for NMR and MRI Applications

Published on: September 6, 2012

Interaction at a distance: Xenon migration in Mb.

Haydar Taylan Turan¹, Eric Boittier¹, Markus Meuwly¹

¹Department of Chemistry, University of Basel, Klingelbergstrasse 80, CH-4056 Basel, Switzerland.

The Journal of Chemical Physics

|April 1, 2023

Summary

Ligand transport in myoglobin (Mb) involves dynamic internal cavities. Xenon diffusion barriers and energies depend on cavity occupancy and transition direction, suggesting Mb functions as an allosteric protein.

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Area of Science:

Biophysics
Structural Biology
Computational Biology

Background:

Globular proteins like myoglobin (Mb) utilize internal cavities for ligand transport (e.g., NO, O2).
Experimental studies identified multiple cavities (Xe1-Xe4) in Mb, implicated in ligand storage.

Purpose of the Study:

To determine xenon diffusion barriers and ligand stabilization energies within Mb's internal cavities.
To investigate how cavity occupancy and transition direction influence ligand migration pathways.

Main Methods:

Biased and unbiased molecular dynamics simulations were employed.
Analysis included barrier height calculations, relative stabilization energies, and dynamic cross-correlation maps.

Main Results:

Ligand migration energetics are dependent on transition direction and occupancy state of other cavities.
Activation barriers exhibit a distribution of heights, not a single value, for Xe1 → Xe2 transitions.
Residue Phe138 acts as a gate for Xe1 → Xe2 transitions, and cavity volumes dynamically change during diffusion.

Conclusions:

Myoglobin exhibits allosteric behavior, with ligand transport influenced by dynamic interactions within internal cavities.
Cavity occupancy and correlated protein motions play crucial roles in modulating ligand diffusion pathways.