Understanding Thermal Phases in Atomic Detail by All-Atom Molecular-Dynamics Simulation of a Phospholipid Bilayer

Abstract

All-atom molecular dynamics (MD) simulations were used to investigate the thermal phase behavior of two hydrated phospholipids, namely, DPPC and DPPE, at the atomic level. The trajectories in the MD simulations clearly identified the structures of DPPC in the crystalline (L_c), gel (L_β), ripple (P_β), and liquid-crystalline (L_α) phases and those of DPPE in the L_c and L_α phases. The physicochemical and structural properties of these phases agree well with the experimental results. Moreover, the structural transformations between phases were observed. In the L_β phase, forces are directed in opposite directions in the upper and lower layers of the bilayer. These forces, which are due to the thermal motion of each monolayer, strongly influence the series of phase transitions from L_β to P_β. The MD simulations in this work can provide an understanding of the dynamics of the lipid bilayer in each thermal phase and suggest the mechanism that generates the P_β phase