99 citations · 164 across the 9 of their papers we have counts for
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q-bio.BM2015★ 99 cited
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…
q-bio.BM2015
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…