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.

References

  • [1] 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
  • [2] 2D lattice model of a lipid bilayer: Microscopic derivation and thermodynamic exploration, Hakobyan, D., Heuer, A. J. Chem. Phys. 2017; 146: 064305
  • [3] Modeling of annexin A2—Membrane interactions by molecular dynamics simulations, Hakobyan, D., Gerke, V., Heuer, A. PLoS ONE 2017; 12: e0185440
  • [4] 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
  • [5] 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  
  • [6] 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
  • [7] 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
  • [8] Understanding the Nonlinear Dynamics of Driven Particles in Supercooled Liquids in Terms of an Effective Temperature, C.F.E. Schroer, C.F.E., Heuer, A.  J. Chem. Phys. 2015; 143: 224501
  • [9] How to model the interaction of charged Janus particles, Hieronimus, R., Raschke, S., Heuer, A. J. Chem. Phys. 2016; 145: 064303
  • [10] Boundary-induced nucleation control: a theoretical perspective, Buller, O., Wang, H., Wang, W., Chi, L., Heuer, A. Phys. Chem. Chem. Phys. (in press) DOI: 10.1039/C7CP02348K