Molecular dynamics study of bipolar tetraether lipid membranes

Wataru Shinoda, Keiko Shinoda, Teruhiko Baba, Masuhiro Mikami

Research output: Contribution to journalArticlepeer-review

68 Citations (Scopus)


Membranes composed of bipolar tetraether lipids have been studied by a series of 25-ns molecular dynamics simulations to understand the microscopic structure and dynamics as well as membrane area elasticity. By comparing macrocyclic and acyclic tetraether and diether archaeal lipids, the effect of tail linkage of the two phytanyl-chained lipids on the membrane properties is elucidated. Tetraether lipids show smaller molecular area and lateral mobility. For the latter, calculated diffusion coefficients are indeed one order-of-magnitude smaller than that of the diether lipid. These two tetraether membranes are alike in many physical properties except for membrane area elasticity. The macrocyclic tetraether membrane shows a higher elastic area expansion modulus than its acyclic counterpart by a factor of three. Free energy profiles of a water molecule crossing the membranes show no major difference in barrier height; however, a significant difference is observed near the membrane center due to the lack of the slip-plane in tetraether membranes.

Original languageEnglish
Pages (from-to)3195-3202
Number of pages8
JournalBiophysical Journal
Issue number5
Publication statusPublished - Nov 2005
Externally publishedYes

ASJC Scopus subject areas

  • Biophysics


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