Peter Tieleman

Peter Tieleman



Faculty of Science, Department of Biological Sciences

NSERC CRC I in Molecular Simulation

Faculty of Science, Department of Biological Sciences

Contact information


Educational Background

Doctor of Philosophy Chemistry, University of Groningen, 1998

EMBO fellow Molecular Biophysics, University of Oxford, 2000

Master of Arts - Masters Philosophy, Groningen University, 1995

Master of Science - Masters Chemistry, Groningen University, 1995

Postdoctoral fellowship Biophysical Chemistry, Groningen University, 1999


Areas of Research


Theoretical techniques play an increasingly important role in understanding the atomic detail of essential biological processes such as enzyme function, protein folding, ion transport, and the interactions between membranes and drugs. We are using the computer as tool to study lipids, peptides and proteins. Computer simulations provide a link between structure and function of peptides and proteins, they can be used to calculate thermodynamic properties, and we can study the interactions between small molecules (such as drugs or peptides) and membranes. Ultimately, we would like to i) understand how membrane proteins work ii) be able to model membrane proteins for which there are no high resolution structures, and iii) design new membrane proteins.


Course number Course title Semester
BCEM 471 Physical Biochemistry Fall 2022
BCEM 577 Biomolecular Simulation Fall 2022


  • Fellow of the Royal Society of Chemistry, UK, 2015
  • Killam Annual Professor, Killam Trust and University of Calgary. 2015
  • Visiting Professor/Campagne invitations 2013, Université de Paris VII (Denis Diderot). 2013
  • AITF Tier 1 Strategic Chair in (Bio)Molecular Simulation, 2012
  • Visiting Scientist, Center for Theoretical Biological Physics, UCSD. 2012
  • AHFMR Scientist, 2010
  • Who's Who in Canada, Toronto University Press. 2010
  • E.W.R. Steacie Memorial Fellowship, 2009
  • Faculty of Science Award for Excellence in Research, 2009
  • Top 40 under 40 Calgary, 2009
  • Rutherford Memorial Medal in Chemistry, Royal Society of Canada. 2008
  • AHFMR Senior Scholar award, 2005
  • CIHR New Investigator Award, 2005
  • Sloan Foundation Fellowship 2004-2006, 2004
  • Visiting Professor, University of Chile, Santiago, Chile, 2004


Google Scholar Link

  • P.T. Vernier, Z.A. Levine, Y.-H. Wu, V. Joubert, M.J. Ziegler, L.M. Mir, D.P. Tieleman. 2009. Electroporating fields target oxidatively damaged areas in the cell membrane, PLoS ONE 23, e7966 
  • W.F.D. Bennet, J.L. MacCallum, M. Hinner, S.J. Marrink, D.P. Tieleman. 2009. A molecular view of cholesterol flip-flop and chemical potential in different membrane environments, J. Am. Chem. Soc. 131, pp. 12714-12720 
  • J. Pan, D.P. Tieleman, J.F. Nagle, N. Kucerka, S. Tristram-Nagle. 2009. Alamethicin in lipid bilayers: combined use of X-ray scattering and MD Simulations, Biochim. Biophys. Acta 1788, pp. 1387-1397 
  • G. Oancea, M.L. O'Mara, W.F.D. Bennett, D.P. Tieleman, R. Abele, R. Tampé. 2009. Structural arrangement of the transmission interface in the ABC transporter TAP critical for antigen binding and translocation, Proc. Natl. Acad. Sci 106, pp. 5551-5556
  • E. Procko, M.L. O’Mara, W.F.D. Bennett, D.P. Tieleman, R. Gaudet. 2009. The mechanism of ABC transporters: general lessons from structural and functional studies of an antigenic peptide transporter, FASEB J. 23, pp. 1287-1302
  • W.F.D. Bennett, J.L. MacCallum, D.P. Tieleman. 2009. A thermodynamic analysis of the effect of cholesterol on DPPC lipid membranes, J. Am. Chem. Soc. 131, pp.1972-1978
  • S. Baoukina, L. Monticelli, J. Risselada, S.J. Marrink, D.P. Tieleman. 2008. The molecular mechanism of lipid monolayer collapse, Proc. Natl. Acad. Sci. 105, pp. 10803-10808
  • J. Wong-ekkabut, S. Baoukina, W. Triampo, I-M. Tang, D.P. Tieleman, L. Monticelli, Interaction of fullerene aggregates with lipid bilayers: a molecular dynamics study, Nature Nanotechnology 3, pp. 363 - 368 (cover story)
  • L. Monticelli, S.K. Kandasamy, X. Periole, R.G. Larson, D.P. Tieleman, S.-J. Marrink. 2008. The MARTINI coarse grained force field: extension to proteins, J. Chem. Theo. Comp. 4, pp. 819 - 834
  • J.L. MacCallum, W.F.D. Bennett, D.P. Tieleman. 2008. Distribution of amino acids in a lipid bilayer from computer simulations, Biophys. J. 94, pp. 3393-3404 
  • J. Wong-Ekkabut, Z. Xu, W. Triampo, I.M. Tang, D.P. Tieleman, L. Monticelli. 2007. Effect of lipid peroxidation on the properties of lipid bilayers: a molecular dynamics study, Biophys. J. 93, pp. 4225-4236
  • M.L. O’Mara, D.P. Tieleman. 2007. P-glycoprotein models of apo and ATP-bound states based on homology with Sav1866 and MalK, FEBS Letts. 581, pp. 4217-4222
  • S. Baoukina, L. Monticelli, M. Amrein, D.P. Tieleman. 2007. Monolayer-bilayer transformations of lung surfactant from molecular dynamics simulations, Biophys. J., 93, pp. 3775-3782 (cover image)
  • J.L. MacCallum, W.F.D. Bennett, D.P. Tieleman. 2007. Partitioning of amino acid side chains into lipid bilayers: results from computer simulation and comparison to experiment, J. Gen. Physiol. 129, pp. 371-377 (cover image)
  • S.J. Marrink, H.J. Risselada, S. Yefimov, D.P. Tieleman, A.H. de Vries. 2007. The MARTINI forcefield: coarse grained model for biomolecular simulations, J. Phys. Chem. B 111, pp. 7812-7824
  • C. Chan, M.R. Zlomislic, D.P. Tieleman, R.J. Turner. 2007. The TatA subunit of Escherichia coli twin-argine translocase has an N-in topology, Biochemistry 46, pp. 7396-7404
  • J.L. MacCallum, M. Sabaya Moghaddam, H.S. Chan, D.P. Tieleman. 2007. Hydrophobic association of alpha-helices: steric de-wetting and enthalpic barriers to protein folding, Proc. Natl. Acad. Sci. 104, pp. 6206-62010
  • E.E. Kooijman, D.P. Tieleman, C. Testerink, T. Munnik, D.T.S. Rijkers, K.N.J. Burger, B. De Kruijff. 2007. An electrostatic/hydrogen-bond switch as basis for the specific interaction of phosphatidic acid with proteins, J. Biol. Chem. 282, pp. 11356-11364
  • C. Kandt, W.L. Ash, D.P. Tieleman. 2007. Setting up and running membrane protein simulations, Methods 41, pp. 475-488
  • J. Sonne, C. Kandt, G.H. Peters, F.Y. Hansen, M.Ø. Jensen, D.P. Tieleman. 2007. Simulated nucleotide binding and release shows coupling between nucleotide binding domains and transmembrane domains in the ABC transporter BtuCD, Biophys. J. 92, pp. 2727-2734