Water permeation across lipid bilayers has been a topic of interest for the past decades due to its impact on biological functions. Several experimental and computational studies have shown that permeability is influenced by the composition as well as the conditions of the membrane. Various drugs, such as caffeine, are able to bind to lipid bilayers and they can potentially affect the membrane’s physical properties. To determine the role of caffeine in water permeability through a bilayer, a molecule of caffeine was modeled and adapted to the CHARMM36 force field to perform molecular dynamic simulations and free energy calculations on a monoglyceride (MNOL) and a dioleoylphosphatidylcholine (DOPC) bilayer in a caffeine aqueous solution, providing data to be compared with the experimental results obtained through Droplet Interface Bilayer.

Simulations of the effect of caffeine on water permeability across a biological membrane

256th National Meeting (2018)

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