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
Publications
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
niemoeller[a]thch.uni-bonn.de
Group: Prof. Barbara Kirchner, Mulliken Center for Theoretical Chemistry, Rheinische Friedrich-Wilhelms-Universität Bonn