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 language | English |
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Pages (from-to) | 179-184 |
Number of pages | 6 |
Journal | Journal of the Korean Chemical Society |
Volume | 65 |
Issue number | 3 |
DOIs | |
Publication status | Published - 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)