論文

査読有り
2010年12月

Parametrization and Application of a Coarse Grained Force Field for Benzene/Fullerene Interactions with Lipids

JOURNAL OF PHYSICAL CHEMISTRY B
  • Russell DeVane
  • ,
  • Arben Jusufi
  • ,
  • Wataru Shinoda
  • ,
  • Chi-cheng Chiu
  • ,
  • Steven O. Nielsen
  • ,
  • Preston B. Moore
  • ,
  • Michael L. Klein

114
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
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
  • DOI : 10.1021/jp1070264
  • ISSN : 1520-6106
  • ORCIDのPut Code : 35078568
  • SCOPUS ID : 78650145822
  • Web of Science ID : WOS:000284990700039

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