Overcoming the Heuristic Nature of k-Means Clustering: Identification and Characterization of Binding Modes from Simulations of Molecular Recognition Complexes. - Parker Ladd Bremer; Danna De Boer; Walter Alvarado; Xavier Martinez; Eric J. Sorin (J. Chem. Inf. Model., 2020)

How Well Can We Predict Mass Spectra from Structures? Benchmarking Competitive Fragmentation Modeling for Metabolite Identification on Untrained Tandem Mass Spectra. - Parker Ladd Bremer; Arpana Vaniya; Tobias Kind; Shunyang Wang; Oliver Fiehn (J. Chem. Inf. Model., 2022)

Beyond the Ground State: Predicting Electron Ionization Mass Spectra Using Excited-State Molecular Dynamics. - Shunyang Wang; Tobias Kind; Parker Ladd Bremer; Dean J. Tantillo; Oliver Fiehn (J. Chem. Inf. Model., 2022)

The BinDiscover database: a biology-focused meta-analysis tool for 156,000 GC-TOF MS metabolome samples. - Parker Ladd Bremer; Gert Wohlgemuth; Oliver Fiehn (J. Cheminformatics, 2023)