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Diffusive Models of Membrane Permeation with Explicit Orientational Freedom.

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Calculating molecular permeation across membranes is crucial for drug discovery. This study introduces a new method to model molecular orientation during membrane crossing, revealing specific ethanol orientations that influence free-energy landscapes and diffusion.

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Area of Science:

  • Computational chemistry
  • Molecular biophysics
  • Pharmacology

Background:

  • Predicting molecular permeation through biological membranes is vital for drug discovery.
  • The solubility-diffusion model requires accurate free-energy and diffusivity data.
  • Understanding solute orientation during permeation is key.

Purpose of the Study:

  • To develop a computational formalism for calculating molecular permeabilities that includes solute orientation.
  • To investigate the influence of molecular orientation on free-energy and diffusivity landscapes during membrane translocation.
  • To apply the formalism to water and ethanol crossing a lipid bilayer.

Main Methods:

  • Generalization of a Bayesian-inference scheme to reverse-solve the Smoluchowski equation.
  • Incorporation of explicit orientational motion into the free-energy and diffusivity calculations.
  • Simulation of water and ethanol permeation across a hydrated lipid bilayer.

Main Results:

  • The developed formalism accurately models permeation, including orientational effects.
  • Ethanol's free-energy and rotational diffusivity show significant orientation dependence in the lipid headgroup region.
  • Specific ethanol orientations, with the hydroxyl group interacting with headgroups, lead to free-energy minima and slower orientational kinetics.

Conclusions:

  • Solute orientation significantly impacts membrane permeation dynamics and energetics.
  • The proposed method provides a more comprehensive understanding of the permeation process.
  • This approach can enhance the accuracy of permeability predictions in drug discovery and molecular simulations.