Department of Biochemistry University of Oxford Department of Biochemistry
University of Oxford
South Parks Road
Oxford OX1 3QU

Tel: +44 (0)1865 613200
Fax: +44 (0)1865 613201
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Mark Sansom
Multiscale Simulations of Biological Membrane Systems

Co-workers: Dr Philip Fowler, Dr Phillip Stansfeld, Dr Mickael Lelimousin, Dr Tyler Reddy, Dr Matthieu Chavent, Dr Sarah Rouse, Dr Heidi Koldsø, Dr Prafulla Aryal, Dr. Antreas Kalli, Dr. Chen Song, Pragya Chohan, Khairul Halim, Caroline Dahl, Sonya Hanson, David Shorthouse, Lukas Stelzl, Jean Helie, Jemma Trick, Tom Dunton, Firdaus Samsudin, Amanda Buyan, Erin Cutts, Lilian Centurion, Nathalie Willems, Lizzie Jefferys, Jan Domanski, Vishal Maingi, George Hedger, Emily Mirchandani

The overall theme of our work is to employ computational techniques to explore the structure and function of membrane proteins and related systems. Membrane proteins play keys role in cell biology e.g. as ion channels, drug receptors, and solute transporters. Indeed, it has been estimated that ~25% of genes code for membrane proteins, and that ca. 50% of potential new drug targets are membrane proteins. In particular we are interested in ion channels, membrane transport proteins, and bacterial outer membrane proteins.

Our research forms a core component of the Structural Bioinformatics and Computational Biochemistry Unit (http://sbcb.bioch.ox.ac.uk). This embraces all areas of computational studies of membrane proteins and related systems, ranging from molecular simulations of channels and transporters, to computational bionanoscience, and membrane protein folding and stability. We are also interested in multi-level simulations of membrane proteins in the context of addressing the 'gap' between molecular and systems descriptions of membranes.

We have major grant support in a number of areas, including ion channel structure/function studies, bacterial outer membrane protein simulations, computational bionanoscience, and e-science methodologies for molecular simulations. In summary, we aim to: 

  1. Undertake computational studies of membrane proteins and membrane systems
  2. Focus on key aspects of membrane biology: channels, receptors, transporters, and signalling
  3. Advance understanding of membrane protein biophysics: structure, stability, and folding
  4. Embrace multiple computational approaches: structural bioinformatics, molecular modelling & simulation, computational systems biology, and e-science & HPC
  5. Address a range of applications: atomic resolution physiology of excitable cell membranes, computational bionanoscience, and systems biology of membrane transport & signalling

 

Publications

  1. Fowler, P.F., Tai, K. and Sansom, M.S.P. (2008) The selectivity of K+ ion channels: testing the hypotheses Biophys. J. 95: 5062-5072
  2. Psachoulia, E., Fowler, P.F., Bond, P.J., and Sansom, M.S.P. (2008) Helix-helix interactions in membrane proteins: coarse grained simulations of glycophorin helix dimerization. Biochem. 47:10503-105012
  3. Wallace, E.J. and Sansom, M.S.P. (2008) Blocking of carbon nanotube based nanoinjectors by lipids: a simulation study. Nano Letters. 8: 2751-2756
  4. Psachoulia, E., and Sansom, M.S.P. (2008) Interactions of the pleckstrin homology domain with phosphatidylinositol phosphate and membranes: characterization via molecular dynamics simulations. Biochem. 47:4211-4220
  5. Scott, K.A., Bond, P.J., Ivetac, A., Chetwynd, A.P., Khalid, S., and Sansom, M.S.P. (2008) Coarse-grained MD simulations of membrane protein/bilayer self assembly. Structure 16:621-630
More Publications...

Research Images

Figure 1: The selectivity filters of the KcsA and NaK channels compared (Fowler et al., 2008)
 

Figure 2: Coarse-grained molecular dynamics simulations of the self-assembly of transmembrane helices into dimers. (Psachoulia et al., 2008)
 

Figure 3: Molecular dynamics may be used to simulate the penetration of phospholipid bilayers by carbon nanotubes. (Wallace and Sansom, 2008)


Contact:mark.sansom@bioch.ox.ac.uk
Graduate Student and Postdoctoral Positions: Enquiries with CV welcome
Website: http://sbcb.bioch.ox.ac.uk