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: Chapter in Book/Report/Conference proceedingConference contributionAcademicpeer-review

    21 Citations (Scopus)


    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. Abbreviations: DMSO, dimethylsulfoxide; DPPC, dipalmitoylphosphatidylcholine; GROMOS, Groningen molecular simulation; NERD, Nath, Escobedo and de Pablo revised force-field; NMR, nuclear magnetic resonance; PME, particle mesh Ewald; SOPC, stearoyloleoylphosphatidylcholine Keywords: Lipid membranes; Structure and physical properties; Theory and modeling; Molecular simulation
    Original languageEnglish
    Title of host publicationPPEPPD 2004 Proceedings
    EditorsP.T. Cummings, J.P. O'Connell
    Publication statusPublished - 2005
    Eventconference; PPEPPD 2004 -
    Duration: 1 Jan 2005 → …

    Publication series

    NameFluid Phase Equilibria
    ISSN (Print)0378-3812


    Conferenceconference; PPEPPD 2004
    Period1/01/05 → …
    OtherPPEPPD 2004


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