Dynamics of aqueous suspension of short Hyaluronic acid chains near DPPC bilayer

Abstract

The synergy between Hyaluronic acid (HA) and lipid molecules plays a crucial role in synovial fluids, cell coatings, etc. Diseased cells in cancer and arthritis, show changes in HA concentration and chain size, impacting the viscoelastic and mechanical properties of the cells. Although the solution behavior of HA is known in experiments, a molecular-level understanding of the role of HA on the dynamics at the interface of HA-water and the cellular boundary is lacking. Here we perform atomistic molecular dynamics simulation of short HA chains in explicit water solvent in presence of DPPC bilayer, relevant in pathological cases. We identify a stable interface between HA-water and the bilayer where the water molecules are in contact with the bilayer and the HA chains are located away without any direct contact. Both translation and rotation of the interfacial waters in contact with the lipid bilayer and translation of the HA chains exhibit subdiffusive behavior. The diffusive behavior sets in slightly away from the bilayer, where the diffusion coefficients of water and HA decrease monotonically with increase in HA concentration. On the contrary, the dependence on HA chain size is only marginal due to enhanced chain flexibility as their size increases. TOC Graphic O_FIG O_LINKSMALLFIG WIDTH=200 HEIGHT=111 SRC="FIGDIR/small/580078v1_ufig1.gif" ALT="Figure 1"> View larger version (31K): org.highwire.dtl.DTLVardef@618f6aorg.highwire.dtl.DTLVardef@10e9f53org.highwire.dtl.DTLVardef@fe0efforg.highwire.dtl.DTLVardef@18a8f09_HPS_FORMAT_FIGEXP M_FIG C_FIG