Structural effects of small molecules on phospholipid bilayers investigated by molecular simulations

B.W. Lee, R. Faller, A.K. Sum, I. Vattulainen, M. Patra, M.E.J. Karttunen

    Research output: Contribution to journalArticleAcademicpeer-review

    45 Citations (Scopus)

    Abstract

    We summarize and compare recent molecular dynamics simulations on the interactions of dipalmitoylphosphatidylcholine (DPPC) bilayers in the liquid crystalline phase with a number of small molecules including trehalose, a disaccharide of glucose, alcohols, and dimethylsulfoxide (DMSO). The sugar molecules tend to stabilize the structure of the bilayer as they bridge adjacent lipid headgroups. They do not strongly change the structure of the bilayer. Alcohols and DMSO destabilize the bilayer as they increase its area per molecule in the bilayer plane and decrease the order parameter. Alcohols have a stronger detrimental effect than DMSO. The observables which we compare are the area per molecule in the plane of the bilayer, the membrane thickness, and the nuclear magnetic resonance (NMR) order parameter of DPPC hydrocarbon tails. The area per molecule and the order parameter are very well correlated whereas the bilayer thickness is not necessarily correlated with them.
    Original languageEnglish
    Pages (from-to)63-68
    JournalFluid Phase Equilibria
    Volume225
    DOIs
    Publication statusPublished - 2004

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