Ab initio calculations of intramolecular parameters for a class of arylamide polymers. - Satyavani Vemparala; Ivaylo Ivanov; Vojislava Pophristic; Katrin Spiegel; Michael L. Klein (J. Comput. Chem., 2006)

Parameterization of azole-bridged dinuclear platinum anticancer drugs via a QM/MM force matching procedure. - Katrin Spiegel; Alessandra Magistrato; Patrick Maurer; Paolo Ruggerone; Ursula Rothlisberger; Paolo Carloni; Jan Reedijk; Michael L. Klein (J. Comput. Chem., 2008)

Ensemble Docking into Multiple Crystallographically Derived Protein Structures: An Evaluation Based on the Statistical Analysis of Enrichments. - Ian R. Craig; Jonathan W. Essex; Katrin Spiegel (J. Chem. Inf. Model., 2010)

Pocket-Space Maps To Identify Novel Binding-Site Conformations in Proteins. - Ian R. Craig; Christopher Pfleger; Holger Gohlke; Jonathan W. Essex; Katrin Spiegel (J. Chem. Inf. Model., 2011)

FOCUS - Development of a Global Communication and Modeling Platform for Applied and Computational Medicinal Chemists. - Nikolaus Stiefl; Peter Gedeck; Donovan Chin; Peter Hunt; Mika K. Lindvall; Katrin Spiegel; Clayton Springer; Scott Biller; Christoph L. Buenemann; Takanori Kanazawa; Mitsunori Kato; Richard A. Lewis; et al. (J. Chem. Inf. Model., 2015)