Molecular dynamics study of the dipalmitoyl phosphatidylcholine bilayer in the liquid crystal phase: An effect of the potential force fields on the membrane structure

Wataru Shinoda; Susumu Okazaki

doi:10.1016/S0167-7322(01)00111-8

Molecular dynamics study of the dipalmitoyl phosphatidylcholine bilayer in the liquid crystal phase: An effect of the potential force fields on the membrane structure

Wataru Shinoda, Susumu Okazaki

研究成果 › 査読

1 被引用数 (Scopus)

抄録

In order to obtain a better description for the membrane area of a lipid bilayer, the potential parameter set OPLS, modified with respect to the interaction for the alkyl chain, was adopted for the present molecular dynamics simulation. A long-time and large-scale calculation based upon this modified potential presented a remarkable improvement of the membrane area for the dipalmitoyl phosphatidylcholine bilayer in the liquid crystal phase, showing a good agreement with experiment.

本文言語	English
ページ（範囲）	95-103
ページ数	9
ジャーナル	Journal of Molecular Liquids
巻	90
号	1-3
DOI	https://doi.org/10.1016/S0167-7322(01)00111-8
出版ステータス	Published - 2月 2001
外部発表	はい
イベント	26th International Conference on Solution Chemistry (26 ICSC) - Fukuoka 継続期間: 7月 26 1999 → 7月 31 1999

ASJC Scopus subject areas

電子材料、光学材料、および磁性材料
原子分子物理学および光学
凝縮系物理学
分光学
物理化学および理論化学
材料化学

文献へのアクセス

10.1016/S0167-7322(01)00111-8

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引用スタイル

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title = "Molecular dynamics study of the dipalmitoyl phosphatidylcholine bilayer in the liquid crystal phase: An effect of the potential force fields on the membrane structure",

abstract = "In order to obtain a better description for the membrane area of a lipid bilayer, the potential parameter set OPLS, modified with respect to the interaction for the alkyl chain, was adopted for the present molecular dynamics simulation. A long-time and large-scale calculation based upon this modified potential presented a remarkable improvement of the membrane area for the dipalmitoyl phosphatidylcholine bilayer in the liquid crystal phase, showing a good agreement with experiment.",

author = "Wataru Shinoda and Susumu Okazaki",

note = "Funding Information: The authorst hank the computerc enterso f the Institute for Molecular Science, Tokyo Institute of Technology, and Japan Atomic Energy Research Institute for the use of supercomputerTsh. e work was supportedin partb y the Grant-in-Aid for Scientific Research (No.09440197) and that on Priority Areas “Molecular Physical Chemistry” and “Nano-Mechanicso f Atoms and Molecules” from the Ministry of Education,S ciencea nd Culture, Japan.; 26th International Conference on Solution Chemistry (26 ICSC) ; Conference date: 26-07-1999 Through 31-07-1999",

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T2 - 26th International Conference on Solution Chemistry (26 ICSC)

AU - Shinoda, Wataru

AU - Okazaki, Susumu

N1 - Funding Information: The authorst hank the computerc enterso f the Institute for Molecular Science, Tokyo Institute of Technology, and Japan Atomic Energy Research Institute for the use of supercomputerTsh. e work was supportedin partb y the Grant-in-Aid for Scientific Research (No.09440197) and that on Priority Areas “Molecular Physical Chemistry” and “Nano-Mechanicso f Atoms and Molecules” from the Ministry of Education,S ciencea nd Culture, Japan.

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N2 - In order to obtain a better description for the membrane area of a lipid bilayer, the potential parameter set OPLS, modified with respect to the interaction for the alkyl chain, was adopted for the present molecular dynamics simulation. A long-time and large-scale calculation based upon this modified potential presented a remarkable improvement of the membrane area for the dipalmitoyl phosphatidylcholine bilayer in the liquid crystal phase, showing a good agreement with experiment.

AB - In order to obtain a better description for the membrane area of a lipid bilayer, the potential parameter set OPLS, modified with respect to the interaction for the alkyl chain, was adopted for the present molecular dynamics simulation. A long-time and large-scale calculation based upon this modified potential presented a remarkable improvement of the membrane area for the dipalmitoyl phosphatidylcholine bilayer in the liquid crystal phase, showing a good agreement with experiment.

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