Investigation into viscoelastic properties of free-standing DPPC lipid bilayer via molecular dynamics and inverse finite element analysis

In the current study, the viscoelastic properties of the free-standing DPPC lipid bilayer are investigated using coarse-grained molecular dynamics (CG-MD) and inverse finite element (FE) methods. As the first step, the CG-MD method is employed to simulate the loading/relaxation of a free-standing DPPC lipid bilayer in an indentation experiment. Then the experiment is simulated using the FE method, in which viscoelastic properties of the bilayer are chosen by a genetic algorithm. At each optimization step, the force-time curve is extracted and evaluated with respect to the curve obtained from the CG-MD simulation. The optimization process is continued until a sufficiently good accordance is acquired between the force-time curves obtained from the FE and CG-MD simulations. The material's behavior in the FE simulation is represented by a two-term Prony model which comprises three unknown constants; the instantaneous Young's modulus, the steady-state Young's modulus and the relaxation time constant, which are obtained through optimization. The effects of various simulation parameters, such as indentation speed, the shape of the indenter, the size of the bilayer and temperature, on the viscoelastic properties of the bilayer are also studied and discussed.