DPD simulation to reproduce lipid membrane microdomains based on fragment molecular orbital calculations

Lipid domains play a critical role in signal transduction and transport across cell membranes. The formation of domains in "HLC" ternary lipid bilayers composed of high transition temperature (high-Tm) lipids, low-Tm lipids, and cholesterol (Chol) has been extensively studied as a raft-lik...

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Bibliographic Details
Published in:Applied physics express 2024-06, Vol.17 (5), p.055001
Main Authors: Doi, Hideo, Osada, Yushi, Tachino, Yusuke, Okuwaki, Koji, Goh, Melvin Wei Shern, Tero, Ryugo, Mochizuki, Yuji
Format: Article
Language:English
Subjects:
cholesterol
dissipative particle dynamics (DPD)
fragment molecular orbital (FMO)
lipid membrane
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Summary:Lipid domains play a critical role in signal transduction and transport across cell membranes. The formation of domains in "HLC" ternary lipid bilayers composed of high transition temperature (high-Tm) lipids, low-Tm lipids, and cholesterol (Chol) has been extensively studied as a raft-like system. Recently, experiments were performed to control the formation of submicron domains in LLC lipid bilayers containing low-Tm phosphatidylethanolamine (PE), low-Tm phosphatidylcholine (PC), and Chol by manipulating the presence or absence of Chol. The formation of microdomains in this LLC mixture was replicated by dissipative particle dynamics (DPD) simulation. The results show that domain formation can be replicated.
ISSN:1882-0778
1882-0786
DOI:10.35848/1882-0786/ad4955