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  3. From Atoms To Neuronal Spikes: A Multiscale Simulation Framework.
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  3. From Atoms To Neuronal Spikes: A Multiscale Simulation Framework.

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From Atoms to Neuronal Spikes: A Multiscale Simulation Framework.

Ana Damjanovic1,2,3, Vincenzo Carnevale4,5, Thorsten Hater6

  • 1Department of Biophysics, Johns Hopkins University, Baltimore, Maryland 21218, United States.

Journal of Chemical Theory and Computation
|January 13, 2026

View abstract on PubMed

Summary
This summary is machine-generated.

This study introduces a multiscale simulation method linking molecular dynamics and neuronal simulations to predict how ion channel changes affect neuronal excitability. This approach helps understand neurological diseases and design neuroactive drugs.

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Area of Science:

  • Computational neuroscience
  • Molecular biophysics
  • Pharmacology

Background:

  • Understanding ion channel function is crucial for elucidating neurological diseases and designing drugs.
  • Current models often lack the integration of molecular-level changes with neuronal network behavior.

Purpose of the Study:

  • To develop and validate a multiscale simulation framework connecting molecular and neuronal simulations.
  • To predict the impact of ion channel variations on neuronal excitability and membrane potential dynamics.

Main Methods:

  • Coupling molecular dynamics (MD) simulations of AMPA receptors (AMPARs) with detailed neuronal models (Arbor framework).
  • Integrating coarse-grained Monte Carlo gating simulations of voltage-gated ion channels with Arbor models for bidirectional feedback.
  • Investigating the influence of lipid membrane composition on ion channel gating.

    • Main Results:

    • MD simulations revealed altered current and conductance in disease-associated AMPAR variants, impacting neuronal excitability.
    • Bidirectional coupling between ion channel states and membrane potential was established, consistent with electrophysiological recordings.
    • The study demonstrated the framework's ability to link atomistic perturbations to macroscopic neuronal function.

    Conclusions:

    • The proposed multiscale simulation approach effectively links molecular events to neuronal excitability.
    • This framework provides a powerful tool for studying neurological disease mechanisms and guiding neuroactive drug discovery.
    • The inclusion of lipid membrane effects offers a more comprehensive understanding of ion channel behavior.