Home Department: Theoretical and Computational Biophysics Group
Beckman Institute
405 N. Mathews
Urbana, IL 61801

Office Address: Room 3161

Office Phone: (217) 244 4361

Fax: (217) 244 6078

Email Address: eschrein@ks.uiuc.edu


  • 2007: Doctoral studies at Graduate School of Chemistry and Biochemistry at the Ruhr-University Bochum
    PhD Thesis: Biochemical Aspects of Iron-Sulfur Systems: Magnetostructural Properties of Ferredoxins and Prebiotic Peptide Synthesis Involving Pyrite
  • 2003: University Studies in Biochemistry at Ruhr-University Bochum
    Thesis (Diplomarbeit): Temperature Dependent Folding of the Elastin Model GVG(VPGVG)

Research Interests

  • tRNA dynamics
  • Underlying principles and mechanistic details of the ribosome function
  • Modeling of biological systems at different levels of theoretical description
  • Molecular interactions at interfaces, in particular the dynamic interplay
    • of protein and water
    • of protein and its substrates (e.g. protein-protein and protein-nucleic acids interactions, enzymatic reactions, receptors, channels etc.)
    • of solid surfaces and adsorbates
  • Investigation of reaction mechanisms at surface/water interfaces and in bulk water
  • Heterogeneous catalysis
  • The impact of high temperature and pressure on reaction mechanisms in aqueous environments
  • Chemical visualization


  • E. Schreiner, L.G. Trabuco, P.L. Freddolino, and K. Schulten. Stereochemical errors and their implications to molecular dynamics simulations, BMC Bioinform., 12, 190 (2011).
    DOI: 10.1186/1471-2105-12-190
  • E. Schreiner, N.N. Nair, C. Wittekindt, and D. Marx. Peptide Synthesis in Aqueous Environments: The Role of Extreme Conditions and Pyrite Mineral Surfaces on Formation and Hydrolysis of Peptides, J. Am. Chem. Soc. (2011).
    DOI: 10.1021/ja111503z (in press)
  • X. Agirrezabala, E. Schreiner, L. G. Trabuco, J. Leo, R. F. Ortiz-Meoz, K. Schulten, R. Green, and J. Frank. Structural insights into cognate vs. near-cognate discrimination during decoding, EMBO J. , 30, 1497-1507 (2011).
    DOI: 10.1038/emboj.2011.58
  • L. G. Trabuco, E. Schreiner, J. Hsin, E. Villa, and K. Schulten, Applications of the molecular dynamics flexible fitting method, J. Struct. Biol. , 173, 420-427 (2011).
    DOI: 10.1016/j.jsb.2010.09.024
  • V. Staemmler, A. Fiethen, N. N. Nair, J. Ribas-Arino, E. Schreiner, and D. Marx, Revealing the Magnetostructural Dynamics of [2Fe-2S] Ferredoxins from Reduced-Dimensionality Analysis of Antiferromagnetic Exchange Coupling Fluctuations, J. Phys. Chem. B , 114, 11612-11619 (2010).
    DOI: 10.1021/jp1014912
  • L. G. Trabuco, E. Schreiner, J. Eargle, P. Cornish, T. Ha, Z. Luthey-Schulten, and K. Schulten, The role of L1 stalk:tRNA interaction in the ribosome elongation cycle, J. Mol. Biol. , 402, 741-760 (2010)
    DOI: 10.1016/j.jmb.2010.07.056
  • L. G. Trabuco, C. B. Harrison, E. Schreiner, and K. Schulten, Recognition of the regulatory nascent chain TnaC by the ribosome. Structure, 18, 627-637 (2010).
    DOI: 10.1016/j.str.2010.02.011
  • J. C. Gumbart, L. G. Trabuco, E. Schreiner, E. Villa, and K. Schulten, Regulation of the protein-conducting channel by a bound ribosome, Structure, 17, 1453-1464 (2009).
    DOI: 10.1016/j.str.2009.09.010
  • E. Schreiner, N. N. Nair, and D. Marx, Peptide Synthesis in Aqueous Environments: The Role of Extreme Conditions on Peptide Bond Formation and Peptide Hydrolysis, J. Am. Chem. Soc. 131, 13668-13675 (2009).
  • L. Trabuco, E. Villa, E. Schreiner, C. B. Harrison and K. Schulten, Molecular Dynamics Flexible Fitting: A practical guide to combine cryo-electron microscopy and X-ray crystallography, Methods 49, 174-180 (2009).
    DOI: 10.1016/j.ymeth.2009.04.005
  • R. Glaves, M. Baer, E. Schreiner, R. Stoll and D. Marx, Conformational Dynamics of Minimal Elastin-Like Polypeptides: The Role of Proline Revealed by MD and NMR, Chem. Phys. Chem. 9, 2759-2765 (2008).
    DOI: 10.1002/cphc.200800474
  • N. N. Nair, E. Schreiner, and D. Marx, Peptide Synthesis in Aqueous Environments: The Role of Extreme Conditions on Amino Acid Activation, J. Am. Chem. Soc., 130, 14148-114160 (2008).
    DOI: 10.1021/ja802370c
  • N. N. Nair, E. Schreiner, R. Pollet, V. Staemmler, and D. Marx, Magnetostructural Dynamics with the Extended Broken Symmetry Formalism: Antiferromagnetic [2Fe-2S] Complexes, J. Chem. Theory Comput., 4, 1174-1188 (2008).
    DOI: 10.102/ct800089x
  • E. Schreiner, N. N. Nair, and D. Marx, Influence of Extreme Thermodynamic Conditions and Pyrite Surfaces on Peptide Synthesis in Aqueous Media, J. Am. Chem. Soc. (Communication), 130, 2768-2770 (2008).
    DOI: 10.1021/ja7108085
  • E. Schreiner, N. N. Nair, V. Staemmler and D. Marx, Dynamical magnetostructural properties of Anabaena ferredoxin, Proc. Natl. Acad. Sci., 104, 20725-20730 (2007).
    DOI: 10.1073/pnas.0706740104
  • N. N. Nair, E. Schreiner, and D. Marx, Glycine at the Pyrite-Water Interface: The Role of Surface Defects, J. Am. Chem. Soc., 128, 13815-13826 (2006).
    DOI: 10.1021/ja063295a
  • M. Baer, E. Schreiner, A. Kohlmeyer, R. Rousseau and D. Marx, Inverse temperature transition of a biomimetic elastin model: reactive flux analysis of folding / unfolding and its coupling to solvent dielectric relaxation, J. Phys. Chem. B, 110, 3576-3587 (2006).
    DOI: 10.1021/jp054805a
  • R. Rousseau, E. Schreiner, A. Kohlmeyer, and D. Marx, Temperature-Dependent Conformational Transitions and Hydrogen-Bond Dynamics of the Elastin-Like Octapeptide GVG(VPGVG): A Molecular-Dynamics Study, Biophys. J., 86, 1393-1407 (2004).
  • E. Schreiner, C. Nicolini, B. Ludolph, R. Ravindra, N. Otte, A. Kohlmeyer, R. Rousseau, R. Winter, and D. Marx, Folding and Unfolding of an Elastinlike Oligopeptide: "Inverse Temperature Transition", Reentrance, and Hydrogen-Bond Dynamics, Phys. Rev. Lett., 92, 148101 (2004).
    DOI: 10.1103/PhysRevLett.92.148101

  • J. Gumbart, E. Schreiner, L.G. Trabuco, K.Y Chan, and K. Schulten, Viewing the mechanisms of translation through the computational microscope. In J. Frank (Ed.), Molecular Machines in Biology, Cambridge University Press (2010). In press.
  • N. N. Nair, E. Schreiner, D. Marx, Prebiotic Peptide Synthesis on Blue Gene Platforms at "Iron-Sulfur-World" Conditions, inSiDE, 6, 30-35 (2008).
  • N. N. Nair, E. Schreiner, and D. Marx, Glycine at the Pyrite/Water Interface: An Ab Initio Metadynamics Study in G. Münster, D. Wolf, M. Kremer (Eds.), NIC Symposium 2008, 101-108, John von Neumann Institute for Computing, Research Center Jülich (2008).
  • C. Boehme, E. Schreiner, and D. Marx, Glycine at the Water/Pyrite Interface Under Extreme Pressure/Temperature Conditions, in E. Krause, W. Jäger, and M. Resch (Eds.), High Performance Computing in Science and Engineering '04, 349-356, Springer, Germany (2005).
  • E. Schreiner, Interactive Realtime Vizualization of the Behavior of Complex Chemical Systems in R. Esser (Ed.), Beiträge zum Wissenschaftlichen Rechnen. Ergebnisse des Gaststudentenprogramms 2002 des John von Neumann-Instituts für Computing, 51-60, John von Neumann Institute for Computing, Research Center Jülich (2002).


  • Feodor Lynen Fellowship of the Alexander von Humboldt Foundation (2008)
  • John von Neumann Excellence Project of the Year (together with Dr. Nisanth Nair) of the John von Neumann Institute for Computing, Research Center Jülich (2008)
  • Heinrich Kost Award for outstanding scientific works (2008)