It has been widely accepted that the thermally excited motions of the molecules in a cell membrane is the prerequisite for the cell to carry its biological functions. On the other hand, the detailed mapping of the ultrafast picosecond single-molecule and the collective lipid dynamics<br/>in a cell membrane remains rather elusive. We will present a large scale all-atom molecular dynamics simulations of a 1,2-dipalmitoyl-sn-glycero-3-phosphocholine (DPPC) bilayer over wide range of temperatures. A systematic analysis of the longitudinal and transverse<br/>current correlation spectra together with the velocity autocorrelation functions (VACFs) and molecules mean square displacements (MSDs) will be demonstrated. The role of individual lipid molecules and their collective dynamic behavior in such biological processes like lipid diffusion, membrane permeation, and external molecule binding will be discussed. Furthermore, we will introduce an entirely new approach to determining the microscopic lateral lipid diffusion. The analytical approach is based on the anomalous ultrafast vibrational properties of lipid molecules, which is unequivocally supported via molecular dynamics (MD) simulations and correlation functions analysis.

Dynamic profiling of lipid molecules at picosecond time scale

255th National Meeting (2018)

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