Engineering Commons^™

Molecular Dynamics Simulation Studies Of Interaction Of Amphiphilic Molecules With Lipid Bilayers, Jieqiong Lin

LSU Doctoral Dissertations

We use molecular dynamics simulations to investigate the behavior of various amphiphilic molecules in aqueous solutions in the presence of vitamin E or lipid bilayers. Our research studies focus on two molecular systems. First, we investigate the effect of DMSO on structural properties of DMPC bilayers and calculate bilayers permeability coefficients for both water and DMSO molecules at low DMSO concentration. The simulations show that the increase of DMSO concentration in solution leads to an increase of the permeability of water through the bilayers. The permeability increase might explain the unusual ability of DMSO, even at relatively low concentrations, to …