Lipids play vital roles in providing structure and function to biological bilayer membranes by assembling into distinct phases. Lamellar phases are most dominantly found in real biological membranes, while nonlamellar lipids assemble in phases which include hexagonal and inverse hexagonal phases, that are not usual in real biological membranes. Dioleoylphosphatidylcholine (DOPC) and dioeoylphosphatidylethanolamine (DOPE) are representatives of such lipids where DOPC assembles into lamellar phases, while DOPE is its nonlamellar counterpart. In this study, we employed the use of molecular dynamic simulation and CHARMM-GUI to build five lipid bilayer membranes with varying ratios of DOPC and DOPE. Each system was equilibrated for 20 ns. Calculations such as area per lipid, volume per lipid, bilayer sickness and lateral pressure distribution across the membrane were performed on the systems in order to investigate structural and functional changes that occur by altering lamellar and nonlamellar lipid composition in biological bilayer membranes.

Calculations of DOPC/DOPE bilayer structural properties at different compositions by molecular dynamics simulation

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