12 citations · 21 across the 3 of their papers we have counts for
4 papers
Better force fields start with better data -- A data set of cation dipeptide interactions
Xiaojuan Hu, Maja-Olivia Lenz-Himmer, Carsten Baldauf
We present a data set from a first-principles study of amino-methylated and acetylated (capped) dipeptides of the 20 proteinogenic amino acids - including alternative possible side…
The Conformational Space of a Flexible Amino Acid at Metallic Surfaces
Dmitrii Maksimov, Carsten Baldauf, Mariana Rossi
In interfaces between inorganic and biological materials relevant for technological applications, the general challenge of structure determination is exacerbated by the high flexib…
Relative energetics of acetyl-histidine protomers with and without Zn2+ and a benchmark of energy methods
Markus Schneider, Carsten Baldauf
We studied acetylhistidine (AcH), bare or microsolvated with a zinc cation by simulations in isolation. First, a global search for minima of the potential energy surface combining…
Kinetically Trapped Liquid-State Conformers of a Sodiated Model Peptide Observed in the Gas Phase
Markus Schneider, Chiara Masellis, Thomas Rizzo +1
We investigate the peptide AcPheAla5LysH+, a model system for studying helix formation in the gas phase, in order to fully understand the forces that stabilize the helical structur…