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

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Accepted Manuscript online 9 May 2024 © 2024 The Author(s). Published on behalf of The Japan Society of Applied Physics by IOP Publishing Ltd

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DOI 10.35848/1882-0786/ad4955

10.35848/1882-0786/ad4955

Abstract

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.

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10.35848/1882-0786/ad4955