99 citations · 164 across the 9 of their papers we have counts for
5 papers · 1 filter
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…
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…