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  • Journal article
    Barriga HMG, Booth P, Haylock S, Bazin R, Templer RH, Ces Oet al., 2014,

    Droplet interface bilayer reconstitution and activity measurement of the mechanosensitive channel of large conductance from Escherichia coli

    , Journal of the Royal Society Interface, Vol: 11, ISSN: 1742-5662

    Droplet interface bilayers (DIBs) provide an exciting new platform for the study of membrane proteins in stable bilayers of controlled composition. To date, the successful reconstitution and activity measurement of membrane proteins in DIBs has relied on the use of the synthetic lipid 1,2-diphytanoyl-sn-glycero-3-phosphocholine (DPhPC). We report the functional reconstitution of the mechanosensitive channel of large conductance (MscL) into DIBs composed of 1,2-dioleoyl-sn-glycero-3-phosphocholine (DOPC), a lipid of significantly greater biological relevance than DPhPC. MscL functionality has been demonstrated using a fluorescence-based assay, showing that dye flow occurs across the DIB when MscL is gated by the cysteine reactive chemical 2-(trimethylammonium)ethyl methane thiosulfonate bromide (MTSET). MscL has already been the subject of a number of studies investigating its interaction with the membrane. We propose that this method will pave the way for future MscL studies looking in detail at the effects of controlled composition or membrane asymmetry on MscL activity using biologically relevant lipids and will also be applicable to other lipid–protein systems, paving the way for the study of membrane proteins in DIBs with biologically relevant lipids.
  • Conference paper
    Walker RC, Dickson CJ, Madej BD, Skjevik AA, Betz RM, Teigen K, Gould IRet al., 2014,

    Amber lipid force field: Lipid14 and beyond

    , 248th National Meeting of the American-Chemical-Society (ACS), Publisher: AMER CHEMICAL SOC, ISSN: 0065-7727
  • Journal article
    Dickson CJ, Madej BD, Skjevik AA, Betz RM, Teigen K, Gould IR, Walker RCet al., 2014,

    Lipid14: The Amber Lipid Force Field

    , JOURNAL OF CHEMICAL THEORY AND COMPUTATION, Vol: 10, Pages: 865-879, ISSN: 1549-9618
  • Conference paper
    Nickdel MB, Lagarto JL, Kelly DJ, Manning HB, Yamamoto K, Talbot CB, Dunsby C, French P, Itoh Yet al., 2014,

    Autofluorescence lifetime metrology for label-free detection of cartilage matrix degradation

    , Conference on Optical Biopsy XII, Publisher: SPIE-INT SOC OPTICAL ENGINEERING, ISSN: 0277-786X
  • Conference paper
    Madej BD, Dickson CJ, Walker RC, Gould IRet al., 2013,

    Modular amber lipid force field for the simulation of complex membranes and membrane bound proteins

    , 245th National Meeting of the American-Chemical-Society (ACS), Publisher: AMER CHEMICAL SOC, ISSN: 0065-7727
  • Journal article
    Mak LH, Knott J, Scott KA, Scott C, Whyte GF, Ye Y, Mann DJ, Ces O, Stivers J, Woscholski Ret al., 2012,

    Arylstibonic acids are potent and isoform-selective inhibitors of Cdc25a and Cdc25b phosphatases

    , BIOORGANIC & MEDICINAL CHEMISTRY, Vol: 20, Pages: 4371-4376, ISSN: 0968-0896
  • Journal article
    Wormit A, Butt SM, Chairam I, McKenna JF, Nunes-Nesi A, Kjaer L, O'Donnelly K, Fernie AR, Woscholski R, Barter MCL, Hamann Tet al., 2012,

    Osmosensitive Changes of Carbohydrate Metabolism in Response to Cellulose Biosynthesis Inhibition

    , PLANT PHYSIOLOGY, Vol: 159, Pages: 105-117, ISSN: 0032-0889
  • Journal article
    Charalambous K, Booth PJ, Woscholski R, Seddon JM, Templer RH, Law RV, Barter LMC, Ces Oet al., 2012,

    Engineering de Novo Membrane-Mediated Protein-Protein Communication Networks

    , JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, Vol: 134, Pages: 5746-5749, ISSN: 0002-7863
  • Journal article
    Furse S, Brooks NJ, Seddon AM, Woscholski R, Templer RH, Tate EW, Gaffney PRJ, Ces Oet al., 2012,

    Lipid membrane curvature induced by distearoyl phosphatidylinositol 4-phosphate

    , Soft Matter
  • Journal article
    Dickson CJ, Rosso L, Betz RM, Walker RC, Gould IRet al., 2012,

    GAFFlipid: a General Amber Force Field for the accurate molecular dynamics simulation of phospholipid

    , Soft Matter, Vol: 8, Pages: 9617-9627-9617-9627

    Previous attempts to simulate phospholipid bilayers using the General Amber Force Field (GAFF) yielded many bilayer characteristics in agreement with experiment, however when using a tensionless NPT ensemble the bilayer is seen to compress to an undesirable extent resulting in low areas per lipid and high order parameters in comparison to experiment. In this work, the GAFF Lennard-Jones parameters for the simulation of acyl chains are corrected to allow the accurate and stable simulation of pure lipid bilayers. Lipid bilayers comprised of six phospholipid types were simulated for timescales approaching a quarter of a microsecond under tensionless constant pressure conditions using Graphics Processing Units. Structural properties including area per lipid, volume per lipid, bilayer thickness, order parameter and headgroup hydration show favourable agreement with available experimental values. Expanding the system size from 72 to 288 lipids and a more experimentally realistic 2 [times] 288 lipid bilayer stack induces little change in the observed properties. This preliminary work is intended for combination with the new AMBER Lipid11 modular force field as part of on-going attempts to create a modular phospholipid AMBER force field allowing tensionless NPT simulations of complex lipid bilayers.

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