Synthetic inverted-headgroup lipids are known to change the net orientation of water through the electric field generated from their phosphate and choline groups. However, even though the net orientation of water near the inverted-headgroup lipid is opposite to that near the general headgroup lipid, it turns out the dynamics of their interfacial water are nearly identical. To investigate the properties of the interfacial water at the headgroup region and at the ester linkage region, we carried out experimental 2D IR measurements and molecular dynamic simulations in fully hydrated DOPC and DOCPe lipid bilayers. Our results suggest that the inverted dipole created by the inverted-headgroup doesn't change the dynamics as well as the H-bonding structure of the interfacial water at the headgroup region. However, it slightly perturbs the water H-bonding structure at the linker region between the headgroup and lipid tail.

Effect of the inverted-headgroup lipid on H-bonding structure and dynamics of the interfacial water

ACS Spring 2022

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