Dissipative particle dynamics (DPD) simulations with fragment molecular orbital (FMO) based effective parameters for 1-Palmitoyl-2-oleoyl phosphatidyl choline (POPC) membrane

Hideo Doi, Koji Okuwaki, Yuji Mochizuki, Yuji Mochizuki, Taku Ozawa, Kenji Yasuoka

Research output: Contribution to journalArticle

7 Citations (Scopus)

Abstract

In dissipative particle dynamics (DPD) simulations, it is necessary to use the so-called χ parameter set that express the effective interactions between particles. Recently, we have developed a new scheme to evaluate the χ parameters in a non-empirical way through a series of fragment molecular orbital (FMO) calculations. As a challenging test, we have performed the DPD simulations using the FMO-based χ parameters for a mixture of 1-Palmitoyl-2-oleoyl phosphatidyl choline (POPC) and water. The structures of both membrane and vesicle were formed successfully. The calculated structural parameters of membrane were in good agreement with experimental results.

Original languageEnglish
Pages (from-to)427-432
Number of pages6
JournalChemical Physics Letters
Volume684
DOIs
Publication statusPublished - 2017

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choline
Molecular orbitals
Phosphatidylcholines
molecular orbitals
fragments
membranes
Membranes
Orbital calculations
Particle interactions
Computer simulation
simulation
Water
water
interactions

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

Dissipative particle dynamics (DPD) simulations with fragment molecular orbital (FMO) based effective parameters for 1-Palmitoyl-2-oleoyl phosphatidyl choline (POPC) membrane. / Doi, Hideo; Okuwaki, Koji; Mochizuki, Yuji; Mochizuki, Yuji; Ozawa, Taku; Yasuoka, Kenji.

In: Chemical Physics Letters, Vol. 684, 2017, p. 427-432.

Research output: Contribution to journalArticle

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