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http://dx.doi.org/10.5012/jkcs.2021.65.3.179

MD Simulation Study for Preferred Structure of Glycerol Backbone in 1,2-dioleoyl-sn-glycero-3-phosphocholine (DOPC) Molecule According to Solvent Properties  

Yang, Ji-yun (Department of Chemical and Biomolecular Engineering, Yonsei University)
Huh, Eugene (Department of Chemical and Biomolecular Engineering, Yonsei University)
Ahn, Ik-sung (Department of Chemical and Biomolecular Engineering, Yonsei University)
Mhin, Byung-jin (Department of Chemistry, Paichai University)
Publication Information
Journal of the Korean Chemical Society / v.65, no.3, 2021 , pp. 179-184 More about this Journal
Abstract
In this study, the molecular dynamics simulation of 1,2-dioleoyl-sn-glycero-3-phosphocholine (DOPC) single molecule was conducted by changing the solvent properties in order to investigate the change in the glycerol backbone structure in phospholipids according to the solvent properties. DOPC has three different conformations according to glycerol C1-C2 bond: A(θ3 = trans, θ4 = gauche), B(θ3 = gauche, θ4 = gauche-), C(θ3 = gauche-, θ4 = trans). Changes in the glycerol backbone structure of the DOPC were examined using the solvent's dielectric constant and surface tension constant as variables. As a result, the population of the B structure increased as the dielectric constant increased. The reason is that the solvation energy of the B structure is larger than that of A. In addition, as the surface tension constant increased, the population of the B structure increased because the surface area of B was smaller than that of A. The results of these studies are expected to be used in the study of phospholipid structure in the future.
Keywords
Molecular dynamics; Phospholipid; Dielectric constant; Surface tension; Glycerol backbone;
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