Andreas Heuer

Research Topic

We study complex systems with the help of Molecular Dynamics and Monte Carlo simulations. This comprises biological systems (membranes with and without proteins [1-3], short DNA strands[4,5], protein-protein interaction), electrochemical systems (e.g. polymer electrolytes [6], ionic liquids[7]), soft matter systems (e.g. supercooled liquids[8] and Janus particles [9] ) and molecules on surfaces [10]. In many projects we explore the microscopic information to unravel the mechanisms, giving rise to thermodynamic and dynamic observations which may then be compared with the experiment.

Selected Publications

  • A. Kötter, H. Mootz, A. Heuer, Insights into the microscopic structure of RNF4-SIM-SUMO complexes from MD simulations, Biophys. J. (2020, accepted).
  • D. HakD. Hakobyan, A. Heuer, Comparing an all-atom and a coarse-grained description of lipid bilayers in terms of enthalpies and entropies: from MD simulations to 2D lattice models, J. Chem.Theory Comp. 15, 6393-6402 (2019)
  • A.HA. A. Kötter, H. Mootz, A. Heuer, Standard Binding Free Energy of a SIM-SUMO Complex, J. Chem. Theory Comput.2019, 15, 11, 6403–6410
  • R. Friedman, S. Khalid, C.A.-Santamaría, E. Arutyunova, M. Becker, K.J. Boyd, M. Christensen, J.T.S. Coimbra, S. Concilio, C. Daday, F.J. van Eerden, P.A. Fernandes, F. Gräter, D.Hakobyan, A. Heuer,K. Karathanou, F. Keller, M.J. Lemieux, S.J. Marrink, E.R. May, A. Mazumdar, R. Naftalin, M. Pickholz, S. Piotto, P. Pohl, P. Quinn, M.J. Ramos, B. Schiøtt, D. Sengupta, L. Sessa, S. Vanni, T. Zeppelin, V. Zoni, A.-N. Bondar, C. Domene, Understanding Conformational Dynamics of Complex Lipid Mixtures Relevant to Biology
    J Membr. Biol. 251(5), 609–631 (2018)
  • 2D lattice model of a lipid bilayer: Microscopic derivation and thermodynamic exploration, Hakobyan, D., Heuer, A. J. Chem. Phys. 2017; 146: 064305
  • Modeling of annexin A2—Membrane interactions by molecular dynamics simulations, Hakobyan, D., Gerke, V., Heuer, A. PLoS ONE 2017; 12: e0185440
  • Enantioselective Catalysis by Using Short, Structurally Defined DNA Hairpins as Scaffold for Hybrid Catalysts, Marek, J.J., Singh, R.P., Heuer, A., Hennecke, U. Chem. Eur. J. 2017; 23: 6004-6008  
  • Aqueous Ionic Liquids and Their Influence on Peptide Conformations: Denaturation and Dehydration Mechanisms, Diddens, D., Lesch, V., Heuer, A., Smiatek, J., Phys. Chem. Chem. Phys. 2017; 19: 20430-20440
  • Dependence of Ion Dynamics on the Polymer Chain Length in Poly(Ethylene Oxide)-Based Polymer Electrolytes, Chattoraj, J., Knappe, M., Heuer, A.  J. Phys. Chem. B 2015; 119: 6786-6791
  • Phase Separation in a Lipid/Cholesterol System: Comparison of Coarse-grained and United-atom Simulations, Hakobyan, D., Heuer, A. J. Phys. Chem. B 2013; 117: 3841−3851
  • Stable conformations of a single stranded deprotonated DNA i-motif, Smiatek, J., Chen, C., Liu, D., Heuer, A. J. Phys. Chem. B 2011; 115: 13788–13795