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

    Onderzoeksoutput: Hoofdstuk in Boek/Rapport/CongresprocedureConferentiebijdrageAcademicpeer review

    21 Citaten (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
    Originele taal-2Engels
    TitelPPEPPD 2004 Proceedings
    RedacteurenP.T. Cummings, J.P. O'Connell
    StatusGepubliceerd - 2005
    Evenementconference; PPEPPD 2004 -
    Duur: 1 jan. 2005 → …

    Publicatie series

    NaamFluid Phase Equilibria
    ISSN van geprinte versie0378-3812


    Congresconference; PPEPPD 2004
    Periode1/01/05 → …
    AnderPPEPPD 2004


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