2010年12月
Parametrization and Application of a Coarse Grained Force Field for Benzene/Fullerene Interactions with Lipids
JOURNAL OF PHYSICAL CHEMISTRY B
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- 巻
- 114
- 号
- 49
- 開始ページ
- 16364
- 終了ページ
- 16372
- 記述言語
- 英語
- 掲載種別
- 研究論文(学術雑誌)
- DOI
- 10.1021/jp1070264
- 出版者・発行元
- AMER CHEMICAL SOC
Recently, we reported new coarse grain (CG) force fields for lipids and phenyl/fullerene based molecules. Here, we developed the cross parameters necessary to unite those force fields and then applied the model to investigate the nature of benzene and C-60 interactions with lipid bilayers. The interaction parameters between the phenyl and lipid CG sites are based on experimental and all atom (AA) molecular dynamics (MD) data. The resulting force field was tested on benzene rich lipid bilayers and shown to reproduce general behavior expected from experiments. The parameters were then applied to C-60 interactions with lipid bilayers. Overall, the results showed excellent agreement with AA MD and experimental observations. In the C-60 lipid systems, the fullerenes were shown to aggregate even at the lowest concentrations investigated.
- リンク情報
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- DOI
- https://doi.org/10.1021/jp1070264
- Web of Science
- https://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=JSTA_CEL&SrcApp=J_Gate_JST&DestLinkType=FullRecord&KeyUT=WOS:000284990700039&DestApp=WOS_CPL
- URL
- http://www.scopus.com/inward/record.url?eid=2-s2.0-78650145822&partnerID=MN8TOARS
- URL
- http://orcid.org/0000-0002-3388-9227
- ID情報
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- DOI : 10.1021/jp1070264
- ISSN : 1520-6106
- ORCIDのPut Code : 35078568
- SCOPUS ID : 78650145822
- Web of Science ID : WOS:000284990700039