Molecular dynamics modelling of EGCG clusters on ceramide bilayers

Jingjie Yeo, Yuan Cheng, Weifeng Li, Yong Wei Zhang

Research output: Chapter in Book/Report/Conference proceedingConference PaperOther


A novel method of atomistic modelling and characterization of both pure ceramide and mixed lipid bilayers is being developed, using only the General Amber ForceField. Lipid bilayers modelled as pure ceramides adopt hexagonal packing after equilibration, and the area per lipid and bilayer thickness are consistent with previously reported theoretical results. Mixed lipid bilayers are modelled as a combination of ceramides, cholesterol, and free fatty acids. This model is shown to be stable after equilibration. Green tea extract, also known as epigallocatechin-3-gallate, is introduced as a spherical cluster on the surface of the mixed lipid bilayer. It is demonstrated that the cluster is able to bind to the bilayers as a cluster without diffusing into the surrounding water.

Original languageEnglish
Title of host publicationInternational Conference of Computational Methods in Sciences and Engineering 2015, ICCMSE 2015
EditorsZacharoula Kalogiratou, Theodore E. Simos, Theodore Monovasilis, Theodore E. Simos, Theodore E. Simos
PublisherAmerican Institute of Physics
ISBN (Electronic)9780735413498
Publication statusPublished - 31 Dec 2015
Externally publishedYes
EventInternational Conference of Computational Methods in Sciences and Engineering 2015 - Athens, Greece
Duration: 20 Mar 201523 Mar 2015 (Proceedings)

Publication series

NameAIP Conference Proceedings
ISSN (Print)0094-243X
ISSN (Electronic)1551-7616


ConferenceInternational Conference of Computational Methods in Sciences and Engineering 2015
Abbreviated titleICCMSE 2015
Internet address


  • Ceramides
  • EGCG
  • Lipid Bilayer
  • Molecular Dynamics

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