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Google Scholar profile Peter Tieleman

Researcher ID profile Peter Tieleman



  1. J. Thewalt, D.P. Tieleman. 2016. Biophysical experiments and simulation in nanoparticle-based drug delivery systems, in press, J. Drug Targeting
  2. T. Ulaganathan, R. Shi, D. Yao, R.X. Gu, Y. Li, M.L. Garron, M., D. P. Tieleman, E. Sterner, G. Li, L. Li, R.J. Linhardt, M. Cygler. Conformational Flexibility of Heparinases from PL12 family: Crystal Structure and Substrate Specificity of Heparinase III from Bacteroides thetaiotaomicron, in press, Glycobiology
  3. R.X. Gu, H. Ingolfsson, A.H. de Vries, S.J. Marrink, D.P. Tieleman. 2016. Ganglioside-lipid and ganglioside-protein interactions revealed by coarse-grained and atomistic molecular dynamics simulations, in press, J. Phys. Chem. B
  4. W.F.D. Bennett, C.K. Hong, Y. Wang, D.P. Tieleman. 2016. Antimicrobial peptide simulations and the influence of force field on the free energy for pore formation in lipid bilayers, in press, J. Chem. Theory Comput.
  5. S. Mehmood*, V. Corradi, H.G. Choudhury*, D. Axford, D.P. Tieleman, C.V. Robinson, K. Beis. 2016. Structural and functional basis for lipid synergy on the activity of the antibacterial peptide ABC transporter McjD, J. Biol. Chem., in press
  6. L. Hürlimann,  V.Corradi, M. Hohl, G. Bloemberg, D.P. Tieleman, M. Seeger. 2016. The heterodimeric ABC transporter EfrCD mediates multidrug efflux in Enterococcus faecalis, Antimicrob. Agents Chemother. 60, pp. 5400-5411
  7. E. Arutyunova, C.C. Smithers, V. Corradi, A. Espiritu, H. Young, D.P. Tieleman, M.J. Lemieux. 2016. Probing catalytic rate enhancement during intramembrane proteolysis, Biol. Chem. 397, pp. 907-919
  8. C. Genge, C. Stevens, W. Davidson, G. Singh, D.P. Tieleman, G. Tibbits. 2016. Functional divergence in teleost cardiac troponin paralogs guides variation in the interaction of TnI switch region with TnC, Genome Biol. Evol. 8, pp. 994-1011
  9. G. Singh, A. Chamberlin, H. Zhekova, S.Y. Noskov, D.P. Tieleman. 2016. Fluorescence of Nile red in intact and damaged model bilayers from molecular simulation and quantum mechanicsJ. Chem. Theory Comput. 12, pp. 364-371
  10. C.M. Stevens, K. Rayani, C.E. Genge, G. Singh, B. Liang, J. Roller, C. Li, D.P. Tieleman, F. van Petegem, G.F. Tibbits. 2016. Functional characterization of cardiac and slow skeletal troponin C paralogs in zebrafish by MD simulation and isothermal titration calorimetry, Biophys. J. 111, pp. 38-49
  11. L. Liu, I. Siuda,  M. Richards, J. Renaud, E. Kitova, P. Mayer, D.P. Tieleman, T. Lowary, J. Klassen. 2016. Structure and Stability of Carbohydrate–Lipid Complexes, ChemBioChem. 17, pp. 1571-1578
  12. S. Baoukina, D.P. Tieleman. 2016. Computer simulations of lung surfactant, Biochim. Biophys. Acta-Biomembranes
    1858, pp. 1688-1709
  13. M. Ramezanpour, S. Leung, K. Delgado, B. Bashe, J. Thewalt, D.P. Tieleman. 2016. Computational and experimental approaches for investigating nanoparticle-based drug delivery systems, Biochim. Biophys. Acta – Biomembranes 1858, pp. 1688-1709


    1. I. Siuda, D.P. Tieleman. 2015. Molecular models of nanodiscs, J. Chem. Theory Comput. 11, pp. 4923-4932
    2. R.-X. Gu, V. Corradi, G. Singh, H. Choudhury, K. Beis, D.P. Tieleman. 2015. Conformational changes of the antibacterial peptide ABC transporter McjD revealed by molecular dynamics simulations. Biochemistry 54, pp. 5989-5998
    3. V. Corradi, P. Vergani, D.P. Tieleman. 2015. Cystic fibrosis transmembrane conductance regulator (CFTR): closed and open state channel models, J. Biol. Chem. 290, pp. 22891-22906
    4. J.J. Uusitalo, H.I. Ingolfsson, P. Akhshi, D.P. Tieleman, S.J. Marrink. 2015. Martini Coarse-Grained Force Field: Extension to DNA, J. Chem. Theory Comput. 11, pp. 3932-3945
    5. S. Baoukina, D.P. Tieleman. Computer simulations of phase separation in lipid bilayers and monolayers, in "Methods in Membrane Lipids", Methods Mol. Biol. 1232, pp. 307-322
    6. L.E. Cybulski, J. Ballering, A. Moussatova, M.E. Inda, T.A. Wassenaar, D. de Mendoza, D.P. Tieleman, J.A. Killian. 2015. Activation of the bacterial thermosensor DesK involves a serine zipper dimerization motif that is modulated by membrane thickness, Proc. Natl. Acad. Sci. USA 112, pp. 6353-6358
    7. T.A. Wassenaar, K. Pluhackova, A. Moussatova, D. Sengupta, S.J. Marrink, D.P. Tieleman*, R. Böckmann*. 2015. High-throughput simulations of dimer and trimer assembly of membrane proteins: the DAFT approach, J. Chem. Theory Comput. 11, pp. 2278-2291
    8. T.A. Wassenaar, H. Ingolfsson, R. Bockmann, D.P. Tieleman, S.J. Marrink. 2015. Computational lipidomics with insane: a versatile tool for generating custom membranes for molecular simulations, J. Chem. Theory Comput. 11, pp. 2144-2155


    1. C. Hong, D.P. Tieleman, Y. Wang. Microsecond molecular dynamics simulations of lipid mixing, Langmuir 30, pp. 11993-12001
    2. H.I. Ingolfsson, M.N. Melo, F.J. van Eerden, C. Arnarez, C. Lopez, T.A. Wassenaar, X. Periole, A.H. de Vries, D.P. Tieleman, S.J. Marrink. Lipid organization of the plasma membraneJ. Am. Chem. Soc. 136, pp. 14554-14559 (JACS Spotlight Modeling the Mammalian Membrane)
    3. S. Baoukina, D. Rozmanov, E. Mendez-Villuendas, D.P. Tieleman. The mechanism of collapse of heterogeneous lipid monolayersBiophys. J. 107, pp. 1136–1145 (Cover image, New and Notable)
    4. S. Markosyan, P.M. De Biase, L. Czapla, O. Samoylova, G. Singh, J. Cuervo, D.P. Tieleman, S.Y. Noskov. Effect of confinement on DNA, solvent and counterion dynamics in a model biological nanoporeNanoscale 6, pp. 9006-9016
    5. J.J. Janke, W.F.D. Bennett, D.P. Tieleman. Oleic acid phase behavior from molecular dynamics simulationsLangmuir 30, pp. 10661-10667
    6. D. Rozmanov, S. Baoukina, D.P. Tieleman. Density based visualization for molecular simulationFaraday Disc. 169, pp. 225-243
    7. W.F.D. Bennett, D.P. Tieleman. The importance of membrane defects - lessons from simulations, Acc. Chem. Res. 47, pp 2244–2251
    8. L.A.M. Sommer, J.J. Janke, W.F.D. Bennett, J. Burck, A.S. Ulrich, D.P. Tieleman, S.A. Dames. Characterization of the immersion properties of the peripheral membrane anchor of the FATC domain of the kinase 'target of rapamycin' by NMR, oriented CD spectroscopy, and MD simulations, J. Phys. Chem. B 118, pp. 4817-4831
    9. J. Lee, S.G. Taneva, B.W. Holland, D.P. Tieleman, R.B. Cornell. Structural basis for auto-inhibition of CTP:phosphocholine cytidylyltransferase (CCT), the regulatory enzyme in phosphatidylcholine synthesis, by its membrane binding amphipathic helixJ. Biol. Chem. 289, pp. 1742-1755
    10. W.F.D. Bennett, N. Sapay, D.P. Tieleman. Atomistic simulations of pore formation and closure in lipid bilayersBiophys. J. 106, pp. 210-219 (New and Notable)
    11. W. Chen, R. Wang, B. Chen, X. Zhong, H. Kong, Y. Bai, Q. Zhou, C. Xie, J. Zhang, A. Guo, Z. Tian, P.P. Jones, M.L. O'Mara, Y. Liu, T. Mi, L.Zhang, J. Bolstad, L. Semeniuk, H. Cheng, J.Zhang, J. Chen, D.P. Tieleman, A. M. Gillis, H. J. Duff. M. Fill, L-S. Song, S.R. W. Chen.  The ryanodine receptor store-sensing gate controls Ca2+ waves and Ca2+-triggered arrhythmias, Nature Medicine 20, pp. 184-192  
    12. T.A. Wassenaar, K. Pluhackova, R. Böckmann, S.J. Marrink, D.P. Tieleman. 2014.  Going backward:A flexible geometric approach to reverse transformation from coarse grained to atomistic models. J. Chem. Theory Comp. 10, pp. 676-690.
    13. J. Pan, X. Cheng, L. Monticelli, F. A. Heberle, N. Kucˇerka, D. P. Tieleman, J. Katsaras. 2014. The molecular structure of a phosphatidylserine  bilayer determined by scattering and molecular dynamics simulations. Soft Matter 10, pp. 3716-3725 (Cover)


    1. W.F.D. Bennett, D.P. Tieleman. 2013. Computer simulations of lipid membrane domains, Biochim. Biophys. Acta 1828, pp. 1765-1776 (open access)
    2. S.J. Marrink, D.P. Tieleman. 2013. Perspective on the Martini model, Chem. Soc. Rev. 42, pp. 6801-6822  DOI: 10.1039/C3CS60093A (open access)
    3. W.F.D. Bennett, A. Chen, S. Donnini, G. Groenhof, D.P. Tieleman. 2013. Constant pH simulations with the coarse-grained MARTINI model: application to oleic acid aggregates, Can. J. Chem .91, pp. 839-846 (special issue in honor of Dennis Salahub) 
    4. G. Singh, D.P. Tieleman. 2013. Atomistic simulations of Wimley-White pentapeptides: sampling of structure and dynamics in solution, J. Chem. Theory Comput . 9, pp. 1657-1666, DOI: 10.1021/ct3008217
    5. N. Castillo, L. Monticelli, J. Barnoud, D. P. Tieleman. 2013. Free Energy of WALP23 Dimer Association in DMPC, DPPC, and DOPC bilayers, Chem. Phys. Lipids 169, pp. 95-105, DOI: 10.1016/j.chemphyslip.2013.02.001
    6. S. Baoukina, E. Mendez-Villuendas, W.F.D. Bennett, D.P. Tieleman. 2013. Computer simulations of phase separation in model membranes, Faraday Disc . 161, pp. 63-75
    7. L. Vamparys, R. Gautier, S. Vanni, W.F.D. Bennett, D.P. Tieleman, B. Antonny, C. Etchebest, P.F.J. Fuchs. 2013. Conical lipids in flat bilayers induce packing defects similar to that induced by positive curvature, Biophys. J. 104, pp. 585-593 (see also New and Notable ‘Key new insights into membrane targeting by proteins’)
    8. D.H. de Jong, G. Singh, W.F.D. Bennett, C. Arnarez, T.A. Wassenaar, L.V. Schafer, X. Periole, D.P. Tieleman, S.J. Marrink. 2013. Improved parameters for the Martini coarse-grained protein force field, J. Chem. Theory Comput.  9, pp. 687-697
    9. L. Monticelli, D.P. Tieleman. 2013. "Molecular dynamics simulations", Encyclopedia of Biophysics, Springer, 1579-1584
    10. M. Bulacu, N. Goga, W. Zhao, G. Rossi, L. Monticelli, X. Periole, D.P. Tieleman, S.J. Marrink.  2013. Improved angle potentials for coarse-grained molecular dynamics simulations, J. Chem. Theory Comput. 9, pp. 3282-3292 DOI: 10.1021/ct400219n
    11. S. Baoukina, L. Monticelli, D.P. Tieleman. 2013. Interaction of pristine and functionalized carbon nanotubes with lipid membranes, J. Phys. Chem. B 117, pp. 12113-12123
    12. S. Baoukina, D.P. Tieleman. 2013. Simulations of monolayers, Methods Mol. Biol. 924, pp. 431-444
    13. L. Monticelli, D.P. Tieleman. 2013. Force fields for molecular dynamics, Methods Mol. Biol. 924, 197-213


    1. V. Corradi, G. Singh, D.P. Tieleman. 2012. The human transporter associated with antigen processing:  molecular models to describe peptide-binding competent states, J. Biol. Chem. 287, pp. 28099-28111 
    2. M. Seo, S. Rauscher, R. Pomes, D.P. Tieleman. 2012. Improving internal peptide dynamics in the coarse-grained MARTINI model: Application to amyloid-like and elastin-like peptides, J. Chem. Theory. Comp. 8, pp. 1774-1785
    3. V. Corradi, D.P. Tieleman. 2012. Molecular dynamics studies of the human transporter associated with antigen processing (TAP),  John von Neumann Institute fur Computing Series 8, pp. 41-44
    4. G. Singh, D.P. Tieleman. 2012. Simulations of Wimley-White peptides using the coarse-grained MARTINI force field, John von Neumann Institute fur Computing Series 8, pp. 197-200
    5. M. Seo, S. Rauscher, R. Pomès, D.P. Tieleman. 2012. Improving internal peptide dynamics in the coarse-grained MARTINI model: application amyloid and elastin peptides, John von Neumann Institute fur Computing Series 8, pp. 183-186
    6. M.R. Zlomislic, V. Corradi, D.P. Tieleman. 2012. "Protein Modeling", in Encyclopedia of Molecular Cell Biology and Molecular Medicine, Wiley, ed. Robert A. Meyers, Wiley (online)
    7. M.R. Zlomislic, V. Corradi, D.P. Tieleman. 2012. "Protein Modeling", in Systems Biology, Wiley, pp. 469-504
    8. L. Monticelli, D.P. Tieleman. 2012. "Force fields for classical molecular dynamics", in Biomolecular Simulations: Methods and Protocols, eds. L. Monticelli and E. Salonen, Methods Mol. Biol. 924, pp. 197-213 
    9. S. Baoukina, D.P. Tieleman. 2012. "Simulations of monolayers", in Biomolecular Simulations: Methods and Protocols, eds. L. Monticelli and E. Salonen, Methods Mol. Biol. 924, pp. 431-444
    10. S. Baoukina, S.J. Marrink, D.P. Tieleman. 2012. Molecular structure of membrane tethers, Biophys. J. 102, pp. 1866-1871
    11. I. Vorobyov*, W.F.D. Bennett*, D.P. Tieleman, T.W. Allen, S.Y. Noskov. 2012. The role of atomic polarization in the thermodynamics of chloroform partitioning to lipid bilayers, J. Chem. Theory Comput. 8, pp. 4175-4188 (*equal contribution)
    12. W.F.D. Bennett, D.P. Tieleman. 2012. Molecular simulation of rapid translocation of cholesterol, diacylglycerol and ceramide in model raft and non-raft membranes, J. Lipid. Res. 53, pp. 421-429
    13. D.P. Tieleman. 2012. "Computational methods to model membrane dynamics", volume 5 Membrane Dynamics (L. Tamm, ed.), in Comprehensive Biophysics, E. Egelman, ed. in chief, Elsevier, in press
    14. S. Baoukina, E. Mendez-Villuendas, D.P. Tieleman. 2012. Molecular view of phase coexistence in lipid monolayers, J. Am. Chem. Soc. 134, pp. 17543-17553
    15. A.K.K. Leung, I.M. Hafez, S. Baoukina, N.M. Bellinveau, I. Zhigaltsev, E. Afshinmanesh, D.P. Tieleman, C.L. Hansen, M.J. Hope, P.R. Cullis. 2012. Lipid nanoparticles containing siRNA synthesized by microfluidic mixing exhibit an electron-dense nanostructured core, J. Phys. Chem. C 116, pp. 18440-18450


    1. E.P. Coll, D.P. Tieleman. 2011. "ABC Transporters", in Molecular Machines, B. Roux (ed), World Scientific, pp. 183-198
    2. C. Neale, W.F.D. Bennet, D.P. Tieleman, R. Pomès. 2011. Statistical convergence of equilibrium properties in simulations of molecular solutes embedded in lipid bilayers, J. Chem. Theory Comp. 7, pp. 4175-4188
    3. J. L. MacCallum, D.P. Tieleman. 2011. Hydrophobicity scales: a thermodynamic looking glass into lipid-protein interactions, TIBS 36, pp. 653-662
    4. W.F.D. Bennett, D.P. Tieleman. 2011. Water defect and pore Formation in atomistic and coarse-grained lipid membranes: pushing the limits of coarse graining, J. Chem. Theory Comp. 7, pp. 2981-2988
    5. J.R. McArthur, G. Singh, D. McMaster,R. Winkfein, D.P. Tieleman, R.J. French. 2011. Interactions of key charged residues contributing to selective block of neuronal sodium channels by µ-Conotoxin KIIIA, Mol. Pharmacol. 80, pp. 573-84
    6. J.L. MacCallum, W.F.D. Bennett, D.P. Tieleman. 2011. Transfer of arginine into lipid bilayers is non-additive, Biophys. J. 101, pp. 110-117
    7. G. Singh, D.P. Tieleman. 2011. Using the Wimley-White hydrophobicity scale as a direct quantitative test of force fields: the MARTINI coarse-grained model, J. Chem. Theory Comp. 7, pp. 2316-2324
    8. J.R. McArthur, Singh, G., M.L. O’Mara, D. McMaster, V. Ostroumov, D.P. Tieleman, R.J. French. 2011. Orientation of µ-Conotoxin PIIIA in a sodium channel vestibule, based on voltage dependence of its binding, Mol. Pharmacol. 80, pp. 219-227
    9. S. Baoukina, D.P. Tieleman. 2011. Lung surfactant protein SP-B promotes formation of bilayer reservoirs from monolayer and lipid transfer between the interface and sub-phase, Biophys. J. 100, pp. 1678-1687
    10. N. Sapay, D.P. Tieleman. 2011. Combination of the CHARMM27 force field with united-atom lipid force fields. 2011. J Comp. Chem. 32, pp. 1400-1410
    11. E. Polverini, E.P. Coll, D.P. Tieleman, G. Harauz. 2011. Conformational choreography of a molecular switch region in myelin basic protein-Molecular dynamics shows induced folding and secondary structure type conversion upon threonyl phosphorylation in both aqueous and membrane-associated environments. Biochim. Biophys. Acta. 1808 pp. 674-683


    1. W.F.D. Bennet, D.P. Tieleman. 2010. Simulating membrane defects and lipid flipflop, in Multiscale Materials Modeling conference proceedings, P. Bumbsch , E. van de Giessen (eds.), Fraunhofer Verlag, Freiburg, pp. 647-656
    2. N. Sapay, W.F. Bennett, D.P. Tieleman. 2010. Molecular simulations of lipid flip-flop in the presence of model transmembrane helices, Biochemistry 49, pp. 7665-7673
    3. S. Baoukina, D.P. Tieleman. 2010. Direct simulation of protein-mediated vesicle fusion: lung surfactant protein B, Biophys. J. 99, pp. 2134-2142
    4. D.P. Tieleman. 2010. " Methods and parameters for membrane simulations", Chapter 1 in Molecular simulations and biomembranes: from biophysics to function, Royal Society of Chemistry, P. Biggin and M. Sansom (eds), pp. 1-25
    5. L. Monticelli, D.P. Tieleman, P. Fuchs. 2010. Interpretation of 2H-NMR experiments on the orientation of the transmembrane helix WALP23 by computer simulations, Biophys. J. 99, pp. 1455-1464
    6. D.I. Chan, D.P. Tieleman, H.J. Vogel. 2010. Molecular dynamics simulations of beta-ketoacyl-, beta-hydroxyacyl-, and trans-2-enoyl-acylcarrier proteins of Escherichia coli, Biochemistry 49, pp. 2860-2868
    7. S.J. Marrink, X. Periole, D.P. Tieleman, A.H. de Vries. 2010. Comment on ‘‘On using a too large integration time step in molecular dynamics simulations of coarse-grained molecular models’’, Phys. Chem. Chem. Phys. 12, pp. 2254-2256
    8. S. Baoukina, S.J. Marrink, D.P. Tieleman. 2010. Lateral pressure profiles in lipid monolayers, Faraday Discussions 144, pp. 393-409
    9. C. Kandt, D.P. Tieleman. 2010. Holo-BtuF stabilizes the open conformation of the vitamin B12 ABC transporter BtuCD, PROTEINS Struct. Funct. Bioinf. 78, pp. 738-753 DOI:10.1002/prot.22606
    10. W.L. Vos, M. Schor, A. Baumgaertner, D.P. Tieleman, M.A. Hemminga. 2010. Molecular dynamics simulations reveal that AEDANS is an inert fluorescent probe for the study of membrane proteins, Eur. Biophys. J. 39, pp. 229-239 (special issue in honor of M. Hemminga)


    1. 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 4, e7966
    2. 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
    3. E. Crowley, M.L. O’Mara, C. Reynolds, D.P. Tieleman, J. Storm, I.D. Kerr, R. Callaghan. 2009. Transmembrane helix 12 modulates progression of the ATP catalytic cycle in ABCB1, Biochemistry 48, pp. 6249-6258
    4. W.F.D. Bennett, D.P. Tieleman. 2009. "Free energies of lipid-lipid interactions in membranes", in Annual Reports in Computational Chemistry, vol. 5, Wheeler ed., Elsevier/ACS
    5. N. Sapay, W.F.D. Bennett, D.P. Tieleman. 2009. Thermodynamics of flip-flop and desorption for a systematic series of phosphatidylcholine lipids, Soft Matter 5, pp. 3295-3302
    6. 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
    7. C. Laing, S. Baoukina, D.P. Tieleman. 2009. Molecular dynamics study of the effect of cholesterol on the properties of lipid monolayers at low surface tensions, Phys. Chem. Chem. Phys. 11, pp. 1916-1922
    8. 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 antigen ABC transport complex TAP , Proc. Natl. Acad. Sci. 106, pp. 5551-5556
    9. 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
    10. W.F.D. Bennett, J.L. MacCallum, D.P. Tieleman. 2009. Thermodynamic analysis of the effect of cholesterol on dipalmitoylphosphatidylcholine lipid membranes., J. Am. Chem. Soc. 131, pp.1972-1978.
    11. S.J. Marrink, A.H. de Vries, D.P. Tieleman. 2009. Lipids on the move: simulations of membrane pores, domains, stalks and curves, Biochim. Biophys. Acta 1788, pp. 149-168
    12. S. Baoukina, S.J. Marrink, D.P. Tieleman. 2009. "Structure and dynamics of lipid monolayers: model systems and lung surfactant ", in Handbook of Modern Biophysics - Frontiers in Biomembranes, Humana/Springer


    1. D.I. Chan, T. Stockner, D.P. Tieleman, H.J. Vogel. 2008. Molecular dynamics simulations of the apo, holo-, and acyl- forms of Escherichia coli acyl carrier protein, J. Biol. Chem. 283, pp. 33620-33629
    2. D.P. Tieleman, R.J. Turner, H.J. Vogel, J.H. Weiner. 2008. Structural proteomics of the cell envelope of Gram-negative bacteria, Biochim. Biophys. Acta 1778, p. 1697
    3. A. Moussatova, C. Kandt, M.L. O'Mara, D.P. Tieleman. 2008. ATP-binding cassette transporters in Escherichia coli, Biochim. Biophys. Acta 1778, pp. 1757-1771
    4. 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
    5. J. Wong-Ekkabut, S. Baoukina, W. Triampo, I-M. Tang, D.P. Tieleman, L. Monticelli. 2008. Computer simulation study of fullerene translocation through lipid membranes, Nature Nanotechnology 3, pp. 363 - 368 (cover image)
    6. L. Monticelli, S. Kandasamy, X. Periole, R. 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 (cover image)
    7. L. Monticelli, E.J. Sorin, D. P. Tieleman, V.S. Pande, G. Colombo. 2008. Molecular simulation of multistate peptide dynamics: A comparison between microsecond timescale sampling and multiple shorter trajectories, J. Comp. Chem. 29, pp. 1740–1752, (DOI: 10.1002/jcc.20935)
    8. J. Storm, S. Modok, M. O'Mara, D.P. Tieleman, I. Kerr, R. Callaghan. 2008. The cytosolic region of TM6 in P-glycoprotein: topographical analysis and functional perturbation by site directed labelling, Biochemistry 47, pp. 3615-3624
    9. C. Kandt, E. Mátyus, D.P. Tieleman. Protein Lipid Interactions from a Simulation Point of View. in "Structure & Dynamics of Membranous Interfaces", K. Nag, editor, John Wiley & Sons, Hoboken, NJ, USA, pp. 267-282
    10. E. Mátyus, K. Blaskó, F. Fidy, D.P. Tieleman. 2008. Structure and dynamics of the antifungal molecules syringotoxin-B and syringopeptin-25A from molecular dynamics simulation, Eur. Biophys. J. 37, pp. 495-502
    11. J.L. MacCallum, D.P. Tieleman. 2008. Interactions between small molecules and lipid bilayers, Curr. Top. Memb. 60, pp. 227-256
    12. N. Sapay, D.P. Tieleman. 2008. Molecular dynamics simulation of lipid-protein interactions, Curr. Top. Memb. 60, pp. 111-130
    13. 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


    1. G. Choudhary, M.P. Aliste, D. P. Tieleman, R.J. French, S.C. Dudley, Jr. 2007. Docking orientation of mu-Conotoxin GIIIA in the sodium channel outer vestibule, Channels 1(5), pp. e1-e9 (cover image)
    2. S. Baoukina, L. Monticelli, S.J. Marrink, D.P. Tieleman. 2007. The pressure-area isotherm of a lipid monolayer from molecular dynamics simulations, Langmuir 23, pp. 12617-12623
    3. E. Matyus, C. Kandt, D.P. Tieleman. 2007. Computer simulation of antimicrobial peptides, Curr. Med. Chem. 14, pp. 2789-2798
    4. M.L. O'Mara, D.P. Tieleman. 2007. P-glycoprotein models of the apo and ATP-bound states based on homology with Sav1866 and MalK, FEBS Letters 581, pp. 4217-4222
    5. S. Baoukina, L. Monticelli, M.W. Amrein, D.P. Tieleman. 2007. The molecular mechanism of monolayer-bilayer transformations of lung surfactant from molecular dynamics simulations, Biophys. J. 93, pp. 3775-3782 (cover image)
    6. 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
    7. J. Storm, M. O'Mara, E. Crowley, J. Peall, D.P. Tieleman, I. Kerr, R. Callaghan. 2007. Residue G346 in transmembrane segment six is involved in inter-domain communication in P-glycoprotein, Biochemistry 46, pp. 9899-9910
    8. E.P. Coll, C. Kandt, D. Bird, A. L. Samuels, D. P. Tieleman. 2007. The distribution and conformation of long-chain plant wax components in a lipid bilayer, J. Phys. Chem. B 111, pp. 8702-8704
    9. C.S. Chan, M.R. Zlomislic, D.P. Tieleman, R.J. Turner. 2007. The TatA subunit of Escherichia coli Twin-Arginine Translocase has an N-in topology, Biochemistry 46, pp. 7396-7404
    10. S.J. Marrink, J. Risselada, S. Yefimov, D.P. Tieleman, A.H. de Vries. 2007. The MARTINI force field: coarse grained model for biomolecular simulations, J. Phys. Chem. B. 111, pp. 7812-7824
    11. J.L. MacCallum, W.F.D. Bennett, D.P. Tieleman. 2007. Partitioning of amino acid sidechains into lipid bilayers: results from computer simulations and comparison to experiment, J. Gen. Physiol. 129, pp. 371-377
    12. C. Kandt, E.O. Oloo, D.P. Tieleman. 2007. Domain coupling in the ABC transporter system BtuCD/BtuF: molecular dynamics simulation, normal mode analysis and protein-protein docking, HPCS2007 proceedings (IEEE press)
    13. J.L. MacCallum, M.S. 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. 6206-6210
    14. E.E. Kooijman, D.P. Tieleman, C. Testerink, T. Munnik, D.T. Rijkers, K.N. 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
    15. Z. Xu, H.H. Luo, D.P. Tieleman. 2007. Modifying the OPLS-AA force field to improve hydration free energies for several amino acid side chains using new atomic charges and an off-plane charge model for aromatic residues, J. Comp. Chem. 28, pp. 689-697
    16. J. Sonne, C. Kandt, G.H. Peters, F.Y. Hansen, M.Ø. Jensen, D.P. Tieleman. 2007. Simulation of the coupling between nucleotide binding and transmembrane domains in the ABC transporter BtuCD, Biophys. J. 92, pp. 2727-2734
    17. C. Kandt, W.L. Ash, D.P. Tieleman. 2007. Setting up and running membrane protein simulations, Methods 41, pp. 475-488


    1. E.O. Oloo, C. Kandt, M.L. O'Mara, D.P. Tieleman. 2006. Computer simulations of ABC transporter components, Biochem. Cell Biol. 84, pp. 900-911
    2. P.T. Vernier, M.J Ziegler, Y. Sun, M.A. Gundersen, D.P. Tieleman. 2006. Nanopore-facilitated, voltage-driven phosphatidylserine translocation in lipid bilayers — in cells and in silico, Phys. Biol. 3, pp. 233-247
    3. C. Kandt, Z. Xu, D.P. Tieleman. 2006. Opening and closing motions in the periplasmic vitamin B12 binding protein BtuF, Biochemistry 45, pp. 13284-13292
    4. D.P. Tieleman. 2006. Computer simulations of transport through membranes: passive diffusion, pores, channels and transporters, Clin. Exp. Pharmacol. Physiol. 33, pp. 893-903
    5. M.R. Zlomislic, D.P. Tieleman. "Protein modeling", in Proteins: From Analytics to Structural Genomics, Wiley-VCH (reprinted from Encyclopedia of Molecular Cell Biology and Molecular Medicine, 2nd edition, Volume 11, pp. 133-159).
    6. D.P. Tieleman, S.J. Marrink. 2006. Lipids out of equilibrium: energetics of desorption and pore mediated flip-flop, J. Am. Chem. Soc. 128, pp. 12462 - 12467
    7. E.O. Oloo, E.Y. Fung, D.P. Tieleman. 2006.  The dynamics of the MgATP-driven closure of MalK, the energy-transducing subunit of the maltose ABC transporter, J. Biol. Chem. 281, pp. 28397-28407 (cover image)
    8. E. Mátyus, L. Monticelli, K. E. Kövér, Z. Xu, K. Blaskó, J. Fidy, D. P. Tieleman. 2006. Structural investigation of syringomycin-E using molecular dynamics simulation and NMR, Eur. Biophys. J. 35, pp. 459 - 467
    9. D.P. Tieleman, J.L. MacCallum, W.L. Ash, C. Kandt, Z. Xu, L. Monticelli. 2006. Membrane protein simulations with a united atom lipid and all atom protein model: side chain transfer free energies and model proteins , J. Phys. Cond. Matt. 18, pp. S1221-S1234
    10. D.P. Tieleman. 2006. Computer simulations of transport through membranes: passive diffusion, pores, channels and transporters , Proc. Austr. Phys. Soc. 37, pp. 15-27
    11. P.T. Vernier, M.J. Ziegler, Y. Sun, W.V. Chang, M.A. Gundersen, D.P. Tieleman. 2006. Nanopore formation and phosphatidylserine externalization in a phospholipid Bilayer at high transmembrane potential , J. Am. Chem. Soc. 128, pp. 6288-6289
    12. J.L. MacCallum, D.P. Tieleman. 2006. Computer simulation of the distribution of hexane in a lipid bilayer: spatially resolved free energy, entropy, and enthalpy profiles . J. Am. Chem. Soc. 128, pp. 125-130
    13. S.H. Chung, D.P. Tieleman. 2006. " Computational and Theoretical Approaches to Unraveling the Permeation Dynamics in Biological Nanotubes ", in Handbook of theoretical and computational nanotechnology, M. Rieth and W. Schommers (eds), American Scientific Publishers. Volume 6, pp. 567-618


    1. M.P. Aliste, D.P. Tieleman. 2005. Computer simulation of partitioning of ten pentapeptides Ace-WLXLL at the cyclohexane/water and phospholipid/water interfaces . BMC Biochemistry 6:30
    2. M. Ulmschneider, D.P. Tieleman, M.S.P. Sansom. 2005. The role of extra-membranous inter-helical loops in helix-helix interactions . Protein Eng. Des. Sel. 18, pp. 563-570
    3. L. Monticelli, D.P. Tieleman, G. Colombo. 2005. Mechanism of helix nucleation and propagation: microscopic view from microsecond time scale MD simulations . J. Phys. Chem. B. 109, pp. 20064-20067
    4. E. Sparr, W.L. Ash, P.V. Nazarov, D.T.S. Rijkers, M.A. Hemminga, D.P. Tieleman, J.A. Killian. 2005. Self-association of transmembrane alpha-helices in model membranes: importance of helix orientation and role of hydrophobic mismatch , J. Biol. Chem. 280, pp. 39324-39331
    5. E. Kelly, G.G. Prive, D.P. Tieleman. 2005. Molecular models of lipopeptide detergents: large coiled-coils with hydrocarbon interiors . J. Am. Chem. Soc. 127, pp. 13446-13447
    6. T. Stockner, H.J. Vogel, D.P. Tieleman. 2005. A salt-bridge motif involved in ligand binding and large scale domain motions of the maltose binding protein . Biophys. J. 89, pp. 3362-3371
    7. M.R. Zlomislic, D.P. Tieleman. 2005. " Protein modeling ", Encyclopedia of Molecular Cell Biology and Molecular Medicine, 2nd edition, Volume 11, pp. 133-159. Wiley-VCH.
    8. B. Hoff, E. Strandberg, A.S. Ulrich, D.P. Tieleman, C. Posten. 2005. 2H-NMR study and molecular dynamics simulation of the location, alignment and mobility of pyrene in POPC bilayers . Biophys. J. 88, pp. 1818-1827.
    9. H. Ahumada, R. Montecinos, D. P. Tieleman, B.E. Weiss-López. 2005. Dynamics of benzyl alcohol and benzyl alkyl ethers dissolved in nematic lyotropic liquid crystals. 2H-NMR and MD simulations . J. Phys. Chem. A 109, pp. 6644-6651.


    1. E.O. Oloo, D.P. Tieleman. 2004. Conformational transitions induced by the binding of MgATP to the vitamin B12 ABC-transporter BtuCD . J. Biol. Chem. 279, pp. 45013-45019.
    2. D.P. Tieleman, K.M. Robertson, J.L. MacCallum, L. Monticelli. 2004. Computer simulations of the voltage gated potassium channel KvAP . Int. J. Quant. Chem. 100, pp. 1071-1078.
    3. D.P. Tieleman. The molecular basis of electroporation . 2004. BMC Biochemistry 5:10.
    4. T. Stockner, W.L. Ash, J.L. MacCallum, D.P. Tieleman. 2004. Direct simulation of transmembrane helix association: role of asparagines . Biophys. J. 87, pp. 1650-1656.
    5. M.B. Ulmschneider, D.P. Tieleman, M.S.P. Sansom. 2004. Interaction of a transmembrane helix and a membrane: comparative simulations of bacteriorhodopsin helix A . J. Phys. Chem. B 108, pp. 10149-10159.
    6. W.L. Ash, T. Stockner, J.L. MacCallum, D.P. Tieleman. 2004. Computer modeling of polyleucine-based coiled coil dimers in a realistic membrane environment: insight into helix-helix interactions in membrane proteins . Biochemistry 43, pp. 9050-9060.
    7. B. Hoff, M. Herrenbauer, D.P. Tieleman, C. Posten. 2004. Molekulardynamische Simulationen zum Einfluss polyzyklischer aromatischer Kohlenwasserstoffe (PAK) auf Phospholipid-Membranen/Molecular-dynamics simulations pertaining to the influence of polycyclic aromatic hydrocarbons, Chemie Ingenieur Technik 76, pp. 1017-1021.
    8. R. Montecinos, H. Ahumada, R. Martinez, F.A. Olea, R. Araya-Maturana, M.P. Aliste, D. P. Tieleman, B.E. Weiss-Lopez. 2004. Structure and aggregation number of a lyotropic liquid crystal: a fluorescence quenching and molecular dynamics study . Langmuir 20, pp. 5703-5708.
    9. W.L. Ash, M.R. Zlomislic, E.O. Oloo, D.P. Tieleman. 2004. Computer simulations of membrane proteins . BBA - Reviews in Biomembranes 1666, pp. 158-189.
    10. M. Bachar, P. Brunelle, D.P. Tieleman, A. Rauk. 2004. Molecular dynamics simulation of a polyunsaturated lipid bilayer susceptible to lipid peroxidation . J. Phys. Chem. B 108, pp. 7170-7179.
    11. L. Monticelli, K.M. Robertson, J.L. MacCallum, D.P. Tieleman. 2004. Computer simulation of the KvAP voltage-gated potassium channel: steered molecular dynamics of the voltage sensor . FEBS Letters 564, pp. 325-332.
    12. N. Zhou, D.P. Tieleman, H.J. Vogel. 2004. Molecular dynamics simulations of bovine lactoferricin: turning a helix into a sheet . Biometals 17, pp. 217-223.
    13. P. Mukhopadhyay, L. Monticelli, D.P. Tieleman. 2004. Molecular dynamics simulation of a almitoyloleoyl-phosphatidylserine bilayer with Na+ counterions and NaCl , Biophys. J. 86, pp. 1601-1609.
    14. P. Mukhopadhyay, H.J. Vogel, D.P. Tieleman. 2004. Distribution of pentachlorophenol in phospholipid bilayers: A molecular dynamics study, Biophys . J. 86, pp. 337-345
    15. A. Kessel, D.P. Tieleman, N. Ben-Tal. 2004. Implicit solvent model estimates of the stability of model structures of the alamethicin channel , Eur. Biophys. J. 33, pp. 16-28


    1. MacCallum, J.L., and D.P. Tieleman. 2003. Calculation of the water-cyclohexane transfer free energies of neutral amino acid side-chain analogs using the OPLS all-atom force field , J. Comp. Chem. 24, 1930-1935.
    2. C. Anezo, A.H. de Vries, H.-D. Holtje, D.P. Tieleman, S.-J. Marrink. 2003. Methodological issues in lipid bilayer simulations , J. Phys. Chem. B 107, pp. 9424-9433.
    3. Aliste, M.P., MacCallum, J.L., and D.P. Tieleman. 2003. Molecular dynamics simulations of pentapeptides at interfaces: salt bridge and cation-pi interactions , Biochemistry 42, pp. 8976-8987.
    4. MacCallum, J.L., Mukhopadhyay, P., Luo, H., and D.P. Tieleman. 2003. Large scale molecular dynamics simulations of lipd-drug interactions , in Proceedings of the 17th Annual International Symposium on High Performance Computing Systems and Applications and the OSCAR Symposium, David Senechal (editor), NRC Research Press, Ottawa, Canada, pp. 115-122.
    5. D.P. Tieleman, H. Leontiadou, A.E. Mark, S.J. Marrink. 2003. Molecular dynamics simulation of pore formation in phospholipid bilayers by mechanical force and electric fields , J. Am. Chem. Soc. 125, pp. 6382-6383.
    6. D.P. Tieleman. 2003. " Atomistic simulations of ion channels ". In: Computational neuroscience: a comprehensive approach, CRC Press.
    7. I. Chandrasekhar, M. Kastenholz, R.D. Lins, C. Oostenbrink, L.D. Schuler, D.P. Tieleman, W.F. van Gunsteren. 2003. A consistent potential energy parameter set for lipids - dipalmitoylphosphatidylcholine as a benchmark for the GROMOS96 45A3 force field , Eur. Biophys. J. 32, pp. 67-77.
    8. D.P. Tieleman. 2003. " Molecular motions in ion channels: a possible link to noise in single channels ", in Unsolved problems in noise and fluctuations III, AIP Proceedings 665, pp. 298-304.
    9. D.P. Tieleman, V. Borisenko, M.S.P. Sansom, G.A. Woolley. 2003. Understanding pH-dependent selectivity of alamethicin K1 channels by computer simulations , Biophys. J. 84, pp. 1464-1469.
    10. C.M. Shepherd, H.J. Vogel, D.P. Tieleman. 2003. Interactions of the designed antimicrobial peptide MB21 and truncated dermaseptin S3 with lipid bilayers: molecular dynamics simulations , Biochem.J. 370, pp. 233-243.
    11. R.J. Law, D.P. Tieleman, M.S.P. Sansom. 2003. Pores formed by the nicotinic receptor M2d peptide: a molecular dynamics study , Biophys. J. 84, pp. 14-27 2002.


    1. J.L. MacCallum, D.P. Tieleman. 2002. Structure of neat and hydrated 1-octanol from computer simulations. J. Am. Chem. Soc. 124, pp. 15085-15093.
    2. D.P. Tieleman, B. Hess, M.S.P. Sansom. 2002. Analysis and evaluation of channel models: simulations of alamethicin , Biophys. J. 3, pp. 2393-2407.
    3. S.J. Marrink, D.P. Tieleman. 2002. Molecular dynamics simulation of spontaneous membrane fusion during a cubic-hexagonal phase transition , Biophys. J. 83, pp. 2386-2392.
    4. K.M. Robertson, D.P. Tieleman. 2002. Orientation and interaction of dipolar molecules during transport through OmpF porin, FEBS Lett. 528, pp. 53-57.
    5. K.M. Robertson, D.P. Tieleman. 2002. The molecular basis of voltage gating of OmpF porin, Biochem. Cell Biol. 80, pp. 517-523.
    6. D.P. Tieleman, J. Bentz. 2002. Molecular dynamics simulation of the evolution of hydrophobic defects in one monolayer of a phosphatidylcholine bilayer: Relevance for membrane fusion mechanisms , Biophys. J. 83, pp. 1501-1510.
    7. I.H. Shrivastava, D.P. Tieleman, P.C. Biggin, M.S.P. Sansom. 2002. K+ versus Na+ ions in a K channel selectivity filter: a simulation study , Biophys. J. 83, pp. 633-645.
    8. Mark S.P. Sansom, Peter Bond, Oliver Beckstein, Philip C. Biggin, Jose Faraldo-Gomez, Richard J. Law, George Patargias, D. Peter Tieleman. 2002. Water in ion channels and pores - simulation studies, Novartis Found. Sympos. 245, pp. 66-78.
    9. B.L. de Groot, D.P. Tieleman, P. Pohl, H. Grubmueller. 2002. Water permeation through gramicidin A: desformylation and the double helix; a molecular dynamics study , Biophys. J. 82, pp. 2934-2942.


    1. Craig M. Shepherd, Hans J. Vogel, D. Peter Tieleman. 2001. "Molecular modeling in membrane protein design and egineering", in Recent research developments in protein engineering, pp. 307-317.
    2. S.J. Marrink, D.P. Tieleman. 2001. Molecular dynamics simulation of a cubic membrane phase , J. Am. Chem. Soc. 123, pp. 12383-12391.
    3. Michael Herrenbauer, D. Peter Tieleman, Clemens Posten. 2001. Molecular modelling of diffusional motion and transfer of pyrene in lipid membranes, Computer Applications in Biotechnology 8, pp. 317-321.
    4. C.T. Choma, D.P. Tieleman, D. Cregut, L. Serrano, H.J.C. Berendsen. 2001. Design and computational characterization of a membrane protein, J. Mol. Graph. Mod. 20, pp. 219-234.
    5. D.P. Tieleman, G.R. Smith, P.C. Biggin, M.S.P. Sansom. 2001. Simulation approaches to ion channel structure-function relationships , Quart. Rev. Biophys. 34, pp. 473-561.
    6. D.P. Tieleman, I.H. Shrivastava, M.B. Ulmschneider, M.S.P. Sansom. 2001. Proline-induced hinges in trans-membrane helices: possible roles in ion-channel gating , PROTEINS: Struct. Func. Genet. 44, pp. 63-72.
    7. D.P. Tieleman, M.S.P. Sansom. 2001. Molecular dynamics simulations of antimicrobial peptides: from membrane binding to transmembrane channels , Int. J. Quantum Chem. 83, pp. 166-179.
    8. D.P. Tieleman, H.J.C. Berendsen, M.S.P. Sansom. 2001. Voltage-dependent insertion of a channel forming peptide: molecular dynamics simulations of alamethicin at phospholipid/water and octane/water interfaces , Biophys. J. 80, pp. 331-346. 2000.


    1. S.J. Marrink, D.P. Tieleman, A.E. Mark. 2000. Molecular dynamics simulations of micellization kinetics , J. Phys. Chem. B 104, pp. 12165-12173.
    2. D. P. Tieleman, D. van der Spoel, H.J.C. Berendsen. 2000. Molecular dynamics simulations of dodecylphosphocholine micelles at three different aggregate sizes: micellar structure and lipid chain relaxation , J. Phys. Chem. B 104, pp. 6380-6388.
    3. R.J. Law, L.R. Forrest, K.M. Ranatunga, P. La Rocca, D.P. Tieleman, M.S.P. Sansom. 2000. Structure and dynamics of the pore-lining helix of the nicotinic receptor: MD simulations in water, lipid bilayers and transbilayer bundles , PROTEINS: Struct. Func. Genet. 39, pp. 47-55.
    4. L.R. Forrest, A. Kukol, I.T. Arkin, D.P. Tieleman, M.S.P. Sansom. 2000. Exploring models of the Influenza M2 channel - MD simulations in a phospholipid bilayer, Biophys. J. 78, pp. 55-69.


    1. P. La Rocca, P. Biggin, D.P. Tieleman, M.S.P. Sansom. 1999. Simulation studies of the interaction of antimicrobial peptides and lipid bilayers , Biochim. Biophys. Acta 1462, pp. 185-200.
    2. M.S.P. Sansom, D.P. Tieleman, H.J.C. Berendsen. 1999. "The mechanism of channel formation by alamethicin as viewed by molecular dynamics simulations", in: Gramicidin and related ion channel forming peptides, Wiley: Chichester. Novartis Found. Symp. 225, pp. 128-145.
    3. L.R. Forrest, D.P. Tieleman, M.S.P. Sansom. 1999. Defining the transmembrane helix of M2 protein from Influenza A by molecular dynamics simulations in a lipid bilayer , Biophys. J. 76, pp. 1886-1896.
    4. D.P. Tieleman, H.J.C. Berendsen, M.S.P. Sansom. 1999. Surface binding of alamethicin stabilises its helical structure: molecular dynamics simulations , Biophys. J. 76, pp. 3186-3191 .
    5. D.P. Tieleman, H.J.C. Berendsen, M.S.P. Sansom. 1999. An alamethicin channel in a bilayer: molecular dynamics simulations , Biophys. J. 76, pp. 1757-1769.
    6. D.P. Tieleman, M.S.P. Sansom, H.J.C. Berendsen. 1999. Alamethicin helices in a bilayer and in solution: molecular dynamics simulations , Biophys. J. 76, pp. 40-49.


    1. D.P. Tieleman, J. Breed, H.J.C. Berendsen, M.S.P. Sansom. 1998. Alamethicin channels in a membrane: molecular dynamics simulations, Faraday Discuss . 111, pp. 209-223.
    2. D.P. Tieleman, L. Forrest, M.S.P. Sansom, H.J.C. Berendsen. 1998. Lipid properties and the orientation of aromatic residues in OmpF, Influenza M2 and Alamethicin systems: Molecular dynamics simulations , Biochemistry 37, pp. 17554-17561.
    3. D.P. Tieleman, H.J.C. Berendsen. 1998. A molecular dynamics study of the pores formed by E. coli OmpF porin in a fully hydrated palmitoyloleoylphosphatidylethanolamine bilayer , Biophys. J. 74, pp. 2786-2801. (see also New and Notable, same issue)
    4. M.S.P. Sansom, D.P. Tieleman, L.R. Forrest, H.J.C. Berendsen. 1998. Molecular dynamics simulations of membranes with embedded ion channels: porin, alamethicin, and influenza M2, Biochem. Soc. Transac. 26, pp. 438-443.
    5. M.S.P. Sansom, I.D. Kerr, R. Law, L. Davison, D.P. Tieleman. 1998. Modelling the packing of transmembrane helices: Application to Aquaporin 1, Biochem. Soc. Transac. 26, pp. 509-515.
    6. H.J.C. Berendsen, D.P. Tieleman. 1998. Molecular dynamics: Studies of lipid bilayers , Encyclopedia of Computational Chemistry, P. von Rague Schleyer (ed. in chief), volume 3, pp. 1639-1650, John Wiley & Sons.
    7. S.J. Marrink, O. Berger, D.P. Tieleman, F. Jaehnig. 1998. Adhesion forces of lipids in a phospholipid membrane studied by molecular dynamics simulations , Biophys. J. 74, pp. 931-943.


    1. D.P. Tieleman, S.J. Marrink, H.J.C. Berendsen. 1997. A computer perspective of membranes: Molecular dynamics studies of lipid bilayers systems, Biochim. Biophys Acta 1331, pp. 235-270.


    1. D. van der Spoel, A.R. van Buuren, D.P. Tieleman, H.J.C. Berendsen. 1996. Molecular dynamics simulations of peptides from BPTI: A closer look at amide-aromatic interactions , J. Biomol. NMR 8, pp. 229-238.
    2. S-J. Marrink, D.P. Tieleman, A.R. van Buuren, H.J.C. Berendsen. 1996. Membranes and water: An interesting relationship , Faraday Discuss. 103, pp. 191-200.
    3. A.R. van Buuren, D.P. Tieleman, J. de Vlieg, H.J.C. Berendsen. 1996. Cosurfactants lower surface tension of the diglyceride/water interface: A molecular dynamics study , Langmuir 12, pp. 2570-2579.
    4. D.P. Tieleman, H.J.C. Berendsen. 1996. Molecular dynamics simulations of fully hydrated DPPC with different macroscopic boundary conditions and parameters , J. Chem. Phys. 105, pp. 4871-4880.