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

Research output: Contribution to journal › Conference article › peer-review

4 Citations (Scopus)

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.

Original language	English
Pages (from-to)	95-103
Number of pages	9
Journal	Journal of Molecular Liquids
Volume	90
Issue number	1-3
DOIs	https://doi.org/10.1016/S0167-7322(01)00111-8
Publication status	Published - Feb 2001
Externally published	Yes
Event	26th International Conference on Solution Chemistry (26 ICSC) - Fukuoka, Japan Duration: Jul 26 1999 → Jul 31 1999

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials
Atomic and Molecular Physics, and Optics
Condensed Matter Physics
Spectroscopy
Physical and Theoretical Chemistry
Materials Chemistry

Access to Document

10.1016/S0167-7322(01)00111-8

Cite this

@article{25c820c0434e4cc7aacbe1dca32d5c4f,

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",

year = "2001",

month = feb,

doi = "10.1016/S0167-7322(01)00111-8",

language = "English",

volume = "90",

pages = "95--103",

journal = "Journal of Molecular Liquids",

issn = "0167-7322",

publisher = "Elsevier",

number = "1-3",

}

TY - JOUR

T1 - Molecular dynamics study of the dipalmitoyl phosphatidylcholine bilayer in the liquid crystal phase

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.

PY - 2001/2

Y1 - 2001/2

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.

UR - http://www.scopus.com/inward/record.url?scp=0035245289&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0035245289&partnerID=8YFLogxK

U2 - 10.1016/S0167-7322(01)00111-8

DO - 10.1016/S0167-7322(01)00111-8

M3 - Conference article

AN - SCOPUS:0035245289

SN - 0167-7322

VL - 90

SP - 95

EP - 103

JO - Journal of Molecular Liquids

JF - Journal of Molecular Liquids

IS - 1-3

Y2 - 26 July 1999 through 31 July 1999

ER -

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

ASJC Scopus subject areas

Access to Document

Other files and links

Fingerprint

Cite this