Übersicht der wissenschaftlichen Veröffentlichungen und Abschlussarbeiten

Publikationen in begutachteten Fachzeitschriften

  1. Graen, T.; Hoefling, M. & Grubmüller, H. AMBER-DYES: Characterization of Charge Fluctuations and Force Field Parameterization of Fluorescent Dyes for Molecular Dynamics Simulations Journal of Chemical Theory and Computation, 10, 5505-5512, 2014. link
  2. M. Hoefling und H. Grubmüller. In Silico FRET from Simulated Dye Dynamics. Computer Physics Communications, 184(3):841-852, 2013. link
  3. R. Pool, A. Feenstra, M. Hoefling, R. Schulz, J. C. Smith und J. Heringa. Enabling Grand-Canonical Monte Carlo: Extending the Flexibility of GROMACS Through the GromPy Python Interface Module. Journal of Chemical Theory and Computation, 33(12):1207–1214, 2012. link
  4. M. Hoefling, S. Monti, S. Corni und K. E. Gottschalk. Interaction of beta-sheet folds with a gold surface. PLoS ONE, 6(6):e20925, 2011. link
  5. M. Hoefling, N. Lima, D. Hänni, B. Schuler, C. A. M. Seidel und H. Grubmüller. Structural Heterogeneity and Quantitative FRET Efficiency  Distributions of Polyprolines through a Hybrid Atomistic Simulation and Monte Carlo Approach. PLoS ONE, 6(5):e19791, 2011. link
  6. M. Hoefling, F. Iori, S. Corni und K.-E. Gottschalk. Interaction of amino acids with the Au(111) surface: adsorption free energies from molecular  dynamics simulations. Langmuir, 26(11):8347–8351, 2010. link
  7. M. G. Wolf, M. Hoefling, C. Aponte-Santamaría, H. Grubmüller und G. Groenhof. g_membed: Efficient insertion of a membrane protein into an  equilibrated lipid bilayer with minimal perturbation. Journal of Computational Chemistry, 31(11):2169–2174, 2010. **** link
  8. M. Hoefling, F. Iori, S. Corni und K.-E. Gottschalk. The conformations of amino acids on a gold(111) surface. ChemPhysChem, 11(8):1763–1767,  2010. link
  9. D. B. Kokh, S. Corni, P. J. Winn, M. Hoefling, K. E. Gottschalk und R. C. Wade. ProMetCS: An Atomistic Force Field for Modeling Protein-Metal  Surface Interactions in a Continuum Aqueous Solvent. Journal of Chemical Theory and Computation, 6(5):1753–1768, 2010. link
  10. M. Hoefling und K. E. Gottschalk. Barnase-Barstar: From first encounter to final complex. Journal of Structural Biology, 171:52–63, 2010. link
  11. O. Cohavi, S. Corni, F. D. Rienzo, R. D. Felice, K. E. Gottschalk, M. Hoefling, D. Kokh, E. Molinari, G. Schreiber, A. Vaskevich und R. C. Wade. Protein-surface interactions: challenging experiments and computations. Journal of Molecular Recognition, 23(3):259–262, 2010. link
  12. M. Hoefling, H. Kessler und K.-E. Gottschalk. The transmembrane structure of integrin alphaIIbbeta3: significance for signal transduction. Angewandte Chemie, International Edition, 48(36):6590–6593, 2009. link
  13. M. Hoefling, H. Kessler und K.-E. Gottschalk. Transmembranstruktur von Integrin alphaIIbbeta3 - Bedeutung für die Signalübertragung. Angewandte Chemie, 121:6714–6717, 2009, (deutsche Übersetzung) link


  • Dissertation, M. Hoefling. Simulations and Experiments: How close can we get? Ludwig-Maximilians-Universität München, 2011. Betreuer: Prof. H. Grubmüller. link
  • Diplomarbeit, M. Hoefling. Computer Based Analysis of Proteins and their Interactions with the Solvent and Surfaces. Ludwig-Maximilians-Universität München, 2007. Betreuer: Prof. K. E. Gottschalk. (PDF)


  1. M. Hoefling, N. Lima, D. Hänni, C. A. M. Seidel, B. Schuler und H. Grubmüller. Atomistic simulation of single molecule fluorescence experiments: FRET beyond kappa\^2 = 23. In European Biophysics Journal with Biophysics Letters, Band 40, Seiten 106–107. Hungarian Biophysical Society, European Biophyscial Society Association (Springer), 2011.
  2. M. Hoefling und K. E. Gottschalk. Protein Interactions with their Environment. In U. H. E. Hansmann, J. H. Meinke, S. Mohanty, W. Nadler und O. Zimmermann, Herausgeber, From Computational Biophysics to Systems Biology, Proceedings of the NIC Workshop, Band 40 of NIC Series (John von Neumann Institute for Computing, Jülich), 2008.