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Structural Dynamics (Melville, N.Y.)|January 30, 2018
Ultrafast dynamics induced by the interaction of molecules with electromagnetic fields: Several quantum, semiclassical, and classical approachesSergey V Antipov, Swarnendu Bhattacharyya, Krystel El Hage, et al.The Journal of Physical Chemistry Letters|July 28, 2025
Feshbach Resonances in Cold Collisions: Benchmarking State-of-the-Art Ab Initio Potential Energy SurfacesKarl P Horn, Meenu Upadhyay, Baruch Margulis, et al.The Journal of Physical Chemistry. B|June 27, 2020
Water Dynamics Around Proteins: T- and R-States of Hemoglobin and MelittinMarco Pezzella, Krystel El Hage, Michiel J M Niesen, et al.Journal of Chemical Information and Modeling|March 12, 2015
Strong nonadditivity as a key structure-activity relationship feature: distinguishing structural changes from assay artifactsChristian Kramer, Julian E Fuchs, Klaus R LiedlDrug Discovery Today|April 12, 2016
A comprehensive company database analysis of biological assay variabilityChristian Kramer, Göran Dahl, Christian Tyrchan, et al.Journal of Chemical Information and Modeling|June 9, 2015
Benefit of Retraining pKa Models Studied Using Internally Measured DataPeter Gedeck, Yipin Lu, Suzanne Skolnik, et al.Journal of Chemical Information and Modeling|October 25, 2019
Prediction of pKa Using Machine Learning Methods with Rooted Topological Torsion Fingerprints: Application to Aliphatic AminesYipin Lu, Shankara Anand, William Shirley, et al.Chemmedchem|December 7, 2007
A composite model for HERG blockadeChristian Kramer, Bernd Beck, Jan M Kriegl, et al.Planta Medica|April 10, 2015
Unique macrocycles in the Taiwan traditional Chinese medicine databaseChristian Kramer, Maren Podewitz, Peter Ertl, et al.Journal of Computer-Aided Molecular Design|July 25, 2024
From mundane to surprising nonadditivity: drivers and impact on ML modelsLaura Guasch, Niels Maeder, John G Cumming, et al.Pageof 34