MD simulation study for preferred structure of glycerol backbone in 1,2-dioleoylsn-glycero-3-phosphocholine (DOPC) molecule according to solvent properties

Ji Yun Yang, Eugene Huh, Ik Sung Ahn, Byung Jin Mhin

Research output: Contribution to journalArticlepeer-review

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.

Original languageEnglish
Pages (from-to)179-184
Number of pages6
JournalJournal of the Korean Chemical Society
Volume65
Issue number3
DOIs
Publication statusPublished - 2021 Jun 20

Bibliographical note

Funding Information:
supported by the Korean Chemical Society.

Publisher Copyright:
© 2021 Korean Chemical Society. All rights reserved.

All Science Journal Classification (ASJC) codes

  • Chemistry (miscellaneous)
  • Chemical Engineering (miscellaneous)

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