| Overcoming the Heuristic Nature of k-Means Clustering: Identification and Characterization of Binding Modes from Simulations of Molecular Recognition Complexes PL Bremer, D De Boer, W Alvarado, X Martinez, EJ Sorin Journal of Chemical Information and Modeling 60 (6), 3081-3092, 2020 | 14 | 2020 |
| Quantum chemical prediction of electron ionization mass spectra of trimethylsilylated metabolites S Wang, T Kind, PL Bremer, DJ Tantillo, O Fiehn Analytical Chemistry 94 (3), 1559-1566, 2022 | 11 | 2022 |
| Understanding the enzyme–ligand complex: insights from all-atom simulations of butyrylcholinesterase inhibition W Alvarado, PL Bremer, A Choy, HN Dinh, A Eung, J Gonzalez, P Ly, ... Journal of Biomolecular Structure and Dynamics 38 (4), 1028-1041, 2020 | 11 | 2020 |
| How well can we predict mass spectra from structures? Benchmarking competitive fragmentation modeling for metabolite identification on untrained tandem mass spectra PL Bremer, A Vaniya, T Kind, S Wang, O Fiehn Journal of Chemical Information and Modeling 62 (17), 4049-4056, 2022 | 10 | 2022 |
| The BinDiscover database: a biology-focused meta-analysis tool for 156,000 GC–TOF MS metabolome samples PL Bremer, G Wohlgemuth, O Fiehn Journal of Cheminformatics 15 (1), 66, 2023 | 7 | 2023 |
| Beyond the ground state: Predicting electron ionization mass spectra using excited-state molecular dynamics S Wang, T Kind, PL Bremer, DJ Tantillo, O Fiehn Journal of Chemical Information and Modeling 62 (18), 4403-4410, 2022 | 7 | 2022 |
| SMetaS: A Sample Metadata Standardizer for Metabolomics PL Bremer, O Fiehn Metabolites 13 (8), 941, 2023 | | 2023 |
| Improving Metabolomics Coverage and Standardization PL Bremer University of California, Davis, 2023 | | 2023 |
Oliver FiehnUC Davis在 ucdavis.edu 的电子邮件经过验证
