Molecular simulation of nonfacilitated membrane permeation
Ernest Awoonor-Williams1, Christopher N Rowley1
1Department of Chemistry, Memorial University of Newfoundland, St. John's, NL, A1B 3X7 Canada.
Biochimica Et Biophysica Acta
|December 27, 2015
Summary
Molecular simulation accurately predicts how non-electrolytic compounds permeate lipid bilayers. This solubility-diffusion model is crucial for pharmaceutical chemistry and toxicology, aiding in predicting permeability coefficients.
Area of Science:
- Biophysics
- Computational Chemistry
- Pharmacology
Background:
- Non-electrolytic compounds cross cell membranes via passive diffusion.
- Permeation rate depends on solute properties and lipid bilayer composition.
- Accurate prediction of solute permeability is vital in drug development and toxicology.
Purpose of the Study:
- To review the theory and computational methods for calculating membrane permeability.
- To discuss the application of molecular simulation in modeling solute permeation.
- To explore the influence of membrane composition on permeability.
Main Methods:
- Utilizing the solubility-diffusion model for quantitative permeability coefficient calculation.
- Employing molecular simulation techniques to model permeation processes.
- Discussing coarse-grain and polarizable models for enhanced accuracy.
Main Results:
- Molecular simulation, particularly the solubility-diffusion model, provides quantitative predictions of permeability coefficients.
- These methods allow for the examination of solute permeability and membrane composition effects.
- Coarse-grain and polarizable models offer advanced simulation capabilities.
Conclusions:
- Molecular simulation is a powerful tool for understanding and predicting membrane permeability.
- The solubility-diffusion model is effective for calculating permeability coefficients.
- This approach has significant implications for pharmaceutical chemistry and toxicology.
Keywords:
Coarse grainDiffusionLipid bilayerMembraneMolecular dynamicsNon-facilitatedPMFPermeationPolarizablePotential of mean forceReviewSolubility-diffusion modelMore Related Videos
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