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Dynamic Water Hydrogen-Bond Networks at the Interface of a Lipid Membrane Containing Palmitoyl-Oleoyl Phosphatidylglycerol

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Abstract

Lipid membrane interfaces are complex environments that host essential cellular processes such as binding of proteins or drug molecules. A key open question is how water molecules at the interface of membranes with anionic lipids participate in protein binding. To address this question, we studied the dynamics of water hydrogen bonding at the interface of membranes composed of phosphatidylcholine and phosphatidylglycerol, and implemented an algorithm to identify hydrogen-bonded networks at the interface of a lipid membrane, and to characterize their dynamics and linear connections. We find that the membrane interface is characterized by a rich network of hydrogen-bonded water chains that bridge lipid headgroups, some of which form transient lipid clusters. Water-mediated bridges between with lipid phosphate groups are dynamic, with residence lifetimes on the order of picoseconds. These clusters of water/lipid headgroup hydrogen bonds could provide a platform for the binding of proteins or of drug molecules with cationic groups.

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Acknowledgements

The project was supported by the Freie Universität Berlin within the Excellence Initiative of the German Research Foundation and by an allocation of computing time from HLRN, the North-German Supercomputing Alliance (bec00063, to A-NB).

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  1. Freie Universität Berlin, Department of Physics, Theoretical Molecular Biophysics Group, Arnimallee 14, D-14195, Berlin, Germany

    Konstantina Karathanou & Ana-Nicoleta Bondar

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  1. Konstantina Karathanou
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  2. Ana-Nicoleta Bondar
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Correspondence to Ana-Nicoleta Bondar.

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Karathanou, K., Bondar, AN. Dynamic Water Hydrogen-Bond Networks at the Interface of a Lipid Membrane Containing Palmitoyl-Oleoyl Phosphatidylglycerol. J Membrane Biol 251, 461–473 (2018). https://doi.org/10.1007/s00232-018-0023-1

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