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Related Experiment Video

Updated: May 16, 2025

High-Resolution Neutron Spectroscopy to Study Picosecond-Nanosecond Dynamics of Proteins and Hydration Water
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Multi-proton dynamics near membrane-water interface.

Subhasish Mallick1, Noam Agmon2

  • 1The Fritz Haber Research Center, Institute of Chemistry, The Hebrew University of Jerusalem, Jerusalem, Israel.

Nature Communications
|April 5, 2025
PubMed
Summary
This summary is machine-generated.

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Multiple protons near membranes enable faster lateral diffusion than in bulk water, resolving discrepancies between experimental and computational findings on proton dynamics.

Area of Science:

  • Biophysics
  • Computational Chemistry
  • Membrane Biology

Background:

  • Protons are essential for biological energy transduction across membranes.
  • Experimental data suggest rapid proton motion at membrane-water interfaces, contrasting with computational findings of proton immobilization.

Purpose of the Study:

  • To investigate proton dynamics at the membrane-water interface using computational simulations.
  • To reconcile discrepancies between experimental and computational studies on proton behavior near membranes.

Main Methods:

  • Density Functional Tight Binding (DFTB3) simulations were employed.
  • Simulations incrementally added up to three protons to model proton interactions.

Main Results:

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High-Resolution Neutron Spectroscopy to Study Picosecond-Nanosecond Dynamics of Proteins and Hydration Water
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Neutron Spin Echo Spectroscopy as a Unique Probe for Lipid Membrane Dynamics and Membrane-Protein Interactions
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Probing the Structure and Dynamics of Interfacial Water with Scanning Tunneling Microscopy and Spectroscopy
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  • A single proton moves towards lipid headgroups, interacting via repulsion or covalent binding.
  • With multiple protons, some bind to headgroups, while others exhibit faster lateral diffusion than in bulk water.
  • Protons diffuse within water layers, stabilizing in hydration shells and increasing lateral diffusion rates.

    • Conclusions:

    • Multiple protons enhance lateral diffusion rates at the membrane-water interface.
    • The study explains experimental observations of rapid proton motion near membranes.
    • Findings offer insights into proton dynamics crucial for biological energy transduction.