99 citations · 164 across the 9 of their papers we have counts for
9 papers
System-specific parameter optimization for non-polarizable and polarizable force fields
Xiaojuan Hu, Kazi S. Amin, Markus Schneider +3
The accuracy of classical force fields (FFs) has been shown to be limited for the simulation of cation-protein systems despite their importance in understanding the processes of li…
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…
Mapping and Classifying Molecules from a High-Throughput Structural Database
Sandip De, Felix Musil, Teresa Ingram +2
High-throughput computational materials design promises to greatly accelerate the process of discovering new materials and compounds, and of optimizing their properties. The large…
First-principles molecular structure search with a genetic algorithm
Adriana Supady, Volker Blum, Carsten Baldauf
The identification of low-energy conformers for a given molecule is a fundamental problem in computational chemistry and cheminformatics. We assess here a conformer search that emp…
First-principles data set of 45,892 isolated and cation-coordinated conformers of 20 proteinogenic amino acids
Matti Ropo, Markus Schneider, Carsten Baldauf +1
We present a structural data set of the 20 proteinogenic amino acids and their amino-methylated and acetylated (capped) dipeptides. Different protonation states of the backbone (un…
How Cations Change Peptide Structure
Carsten Baldauf, Kevin Pagel, Stephan Warnke +4
Specific interactions between cations and proteins have a strong impact on peptide and protein structure. We here shed light on the nature of the underlying interactions, especiall…