Asymmetry of Structural Characteristics of Lipid Bilayers Induced by Dimethylsulfoxide: An Atomistic Simulation Study

In a typical cryopreservation protocol, the system to be preserved is first equilibrated with chemicals known as cryoprotective agents (CPAs). CPAs have been shown to alleviate cell damage from either the solute effects or the formation of intracellular ice during the subsequent freezing process. Thus, an extensive body of literature reporting the effects of CPAs on cellular systems has been accumulated over the last 50 years; detailing largely experimental interactions between cell systems and chemicals. Recent advances in computational methodology now offer an additional dimension in our ability to understand the molecular interactions between cell membranes, idealized as lipid bilayers and CPAs at atomistic scales. Computer simulations provide unique capabilities for analyzing biomembrane properties from atomistic perspective with a degree of detail that is hard to reach by other techniques. The excellent agreement with the experiment obtained in various molecular dynamics (MD) studies [1] on simple model membranes has raised the confidence in applying the molecular dynamics simulations to even more complex systems. Dimethylsulfoxide (DMSO) is one of the most widely used solvents in cell biology and cryopreservation. During a typical cryopreservation protocol the DMSO composition of aqueous buffers inside and outside of the cell is known to differ considerably. To model and understand the structural changes in cell membranes in such a situation we performed MD simulations of an idealized lipid bilayer membrane which separates two aqueous reservoirs with and without DMSO. Zwitterionic dimyritoylphosphatidylcholine (DMPC) lipid bilayers was chosen as the model membrane.