Using halogen bonds to address the protein backbone: a systematic evaluation. - Rainer Wilcken; Markus O. Zimmermann; Andreas Lange; Stefan Zahn; Frank M. Boeckler (J. Comput. Aided Mol. Des., 2012)

Targeting Histidine Side Chains in Molecular Design through Nitrogen-Halogen Bonds. - Andreas Lange; Markus O. Zimmermann; Rainer Wilcken; Stefan Zahn; Frank M. Boeckler (J. Chem. Inf. Model., 2013)

Machine Learning Estimates of Natural Product Conformational Energies. - Matthias Rupp; Matthias R. Bauer; Rainer Wilcken; Andreas Lange; Michael Reutlinger; Frank M. Boeckler; Gisbert Schneider (PLoS Comput. Biol., 2014)

High accuracy quantum-chemistry-based calculation and blind prediction of macroscopic pKa values in the context of the SAMPL6 challenge. - Philipp Pracht; Rainer Wilcken; Anikó Udvarhelyi; Stephane Rodde; Stefan Grimme (J. Comput. Aided Mol. Des., 2018)

Benchmarking Different QM Levels for Usage with COSMO-RS. - Jens Reinisch; Michael Diedenhofen; Rainer Wilcken; Anikó Udvarhelyi; Andreas Glöß (J. Chem. Inf. Model., 2019)

ReSCoSS: a flexible quantum chemistry workflow identifying relevant solution conformers of drug-like molecules. - Anikó Udvarhelyi; Stephane Rodde; Rainer Wilcken (J. Comput. Aided Mol. Des., 2021)