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A molecular dynamics study of the lateral free energy profile of a pair of cholesterol molecules as a function of their distance in phospholipid bilayers
http://hdl.handle.net/2237/20839
http://hdl.handle.net/2237/208391c11976f-a6bb-4d55-871a-c8ca29268e27
| 名前 / ファイル | ライセンス | アクション |
|---|---|---|
1_4704740.pdf (731.7 kB)
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| Item type | 学術雑誌論文 / Journal Article(1) | |||||
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| 公開日 | 2014-11-19 | |||||
| タイトル | ||||||
| タイトル | A molecular dynamics study of the lateral free energy profile of a pair of cholesterol molecules as a function of their distance in phospholipid bilayers | |||||
| 言語 | en | |||||
| 著者 |
Andoh, Yoshimichi
× Andoh, Yoshimichi× Oono, Kimiko× Okazaki, Susumu× Hatta, Ichiro |
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| アクセス権 | ||||||
| アクセス権 | open access | |||||
| アクセス権URI | http://purl.org/coar/access_right/c_abf2 | |||||
| 権利 | ||||||
| 言語 | en | |||||
| 権利情報 | © 2012 American Institute of Physics | |||||
| キーワード | ||||||
| 主題Scheme | Other | |||||
| 主題 | Free energy | |||||
| キーワード | ||||||
| 主題Scheme | Other | |||||
| 主題 | Lipids | |||||
| キーワード | ||||||
| 主題Scheme | Other | |||||
| 主題 | Molecular dynamics | |||||
| キーワード | ||||||
| 主題Scheme | Other | |||||
| 主題 | Statistical mechanics models | |||||
| キーワード | ||||||
| 主題Scheme | Other | |||||
| 主題 | Structural membrane mechanics | |||||
| 抄録 | ||||||
| 内容記述タイプ | Abstract | |||||
| 内容記述 | Free energy profile of a pair of cholesterol molecules in a leaflet of 1-palmitoyl-2-oleoyl-phosphatidylcholine (POPC) bilayers in the liquid-crystalline phase has been calculated as a function of their lateral distance using a combination of NPT-constant atomistic molecular dynamics calculations (P = 1 atm and T = 310.15 K) and the thermodynamic integration method. The calculated free energy clearly shows that the two cholesterol molecules form a dimer separated by a distance of 1.0−1.5 nm in POPC bilayers. Well depth of the free energy profile is about 3.5 kJ/mol, which is comparable to the thermal energy k B T at 310.15 K. This indicates that the aggregation of cholesterol molecules in the bilayers depends on the temperature as well as the concentration of the system. The free energy function obtained here may be used as a reference when coarse grained potential model is investigated for this two-component system. Local structure of POPC molecules around two cholesterol molecules has also been investigated. | |||||
| 言語 | en | |||||
| 出版者 | ||||||
| 出版者 | AIP Publishing | |||||
| 言語 | en | |||||
| 言語 | ||||||
| 言語 | eng | |||||
| 資源タイプ | ||||||
| 資源タイプ識別子 | http://purl.org/coar/resource_type/c_6501 | |||||
| 資源タイプ | journal article | |||||
| 出版タイプ | ||||||
| 出版タイプ | VoR | |||||
| 出版タイプResource | http://purl.org/coar/version/c_970fb48d4fbd8a85 | |||||
| DOI | ||||||
| 関連タイプ | isVersionOf | |||||
| 識別子タイプ | DOI | |||||
| 関連識別子 | https://doi.org/10.1063/1.4704740 | |||||
| ISSN | ||||||
| 収録物識別子タイプ | PISSN | |||||
| 収録物識別子 | 0021-9606 | |||||
| 書誌情報 |
en : The Journal of Chemical Physics 巻 136, p. 155104-155104, 発行日 2012-04 |
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| 著者版フラグ | ||||||
| 値 | publisher | |||||
| URI | ||||||
| 識別子 | http://dx.doi.org/10.1063/1.4704740 | |||||
| 識別子タイプ | DOI | |||||
| URI | ||||||
| 識別子 | http://hdl.handle.net/2237/20839 | |||||
| 識別子タイプ | HDL | |||||
