Crossover from picosecond collective to single particle dynamics defines the mechanism of lateral lipid diffusion.

Abstract It has been widely accepted that the thermally excited motions of the molecules in a cell membrane is the prerequisite for a cell to carry its biological functions. On the other hand, the detailed mapping of the ultrafast picosecond single-molecule and the collective lipid dynamics in a cell membrane remains rather elusive. Here, we report all-atom molecular dynamics simulations of a 1,2-dipalmitoyl-sn-glycero-3-phosphocholine bilayer over a wide range of temperature. We elucidate a molecular mechanism underlying the lateral lipid diffusion in a cell membrane across the gel, rippled, and liquid phases using an analysis of the longitudinal and transverse current correlation spectra, the velocity auto-correlation functions, and the molecules mean square displacements. The molecular mechanism is based on the anomalous ultrafast vibrational properties of lipid molecules at the viscous-to-elastic crossover. The macroscopic lipid diffusion coefficients predicted by the proposed diffusion model are in a good agreement with experimentally observed values. Furthermore, we unveil the role of water confined at the water-lipid interface in triggering collective vibrations in a lipid bilayer. Highlights • New model for lateral diffusion in biomembranes has been developed across gel, rippled and liquid phases. • Energy (E) and wavenumber (Q) parameters at the viscous-to-elastic crossover interlink single and collective lipid dynamics, and lipid diffusion. • The single-to-collective picosecond dynamics coupling is shown to play the central role in lateral lipid diffusion. [ABSTRACT FROM AUTHOR]