A molecular dynamics study of the response of lipid bilayers and monolayers to trehalose

Surface tensions evaluated from molecular dynamics simulations of fully hydrated dipalmitoylphosphatidylcholine bilayers and monolayers at surface areas/lipid of 54, 64, and 80 angstrom(2) are uniformly lowered 4 - 8 dyn/ cm upon addition of trehalose in a 1: 2 trehalose/ lipid ratio. Constant surface tension simulations of bilayers yield the complementary result: an increase in surface area consistent with the surface pressure-surface area (pi-A) isotherms. Hydrogen bonding by trehalose, replacement of waters in the headgroup region, and modulation of the dipole potential are all similar in bilayers and monolayers at the same surface area. These results strongly support the assumption that experimental measurements on the interactions of surface active components such as trehalose with monolayers can yield quantitative insight to their effects on bilayers. The simulations also indicate that the 20 - 30 dyn/ cm difference in surface tension of the bilayer lea. et and monolayer arises from differences in the chain regions, not the headgroup/water interfaces.