2P-362 : MD simulation Study of Configurational Changes in 1,2-dioleoyl-sn-glycero-3-phosphocholine (DOPC)

We studied the configurational changes in DOPC with various solvents using the computational chemistry. Head to tail distance and surface area were chosen as the indices of the configurational change. For calculating potential energies, we used AMBER as a molecular simulation package and Lipid14 force field. The MD simulation of DOPC was performed in various solvents, and head to tail distance and surface area were calculated. in various solvents. The behavior of DOPC micelles also showed a completely different tendency depending on the solvent. These results are expected to contribute to the identification of the solvation process of phospholipids and their behavior in solvents.