Henrik Niemöller

Theoretical evaluation of simple amino acids and α-amino amidines

  • evaluation and comparison of chemical and physical properties using MD/AIMD simulations and quantum chemical calculations
  • force field parameterization for improved simulations
  • analyzing folding mechanisms for larger biomolecules build from these compounds
  • investigate applications in the fields of organo catalysis and ionic liquids
  • relevance of α-amino amidines in alternative prebiotic chemistry



Niemöller, H.; Blasius, J.; Hollóczki, O.; Kirchner, B., How do alternative amino acids behave in water? A comparative ab initio molecular dynamics study of solvated α-amino acids and α-amino amidines. J. Mol. Liq. 2022, 367, 120282, https://doi.org/10.1016/j.molliq.2022.120282.

Henrik Niemöller

Group: Prof. Barbara Kirchner, Mulliken Center for Theoretical Chemistry, Rheinische Friedrich-Wilhelms-Universität Bonn