Quantum chemistry calculations for metabolomics: Focus review RM Borges, SM Colby, S Das, AS Edison, O Fiehn, T Kind, J Lee, ... Chemical reviews 121 (10), 5633-5670, 2021 | 54 | 2021 |
Predicting in silico electron ionization mass spectra using quantum chemistry S Wang, T Kind, DJ Tantillo, O Fiehn Journal of cheminformatics 12 (1), 63, 2020 | 32 | 2020 |
Computational exploration of reactive fragment for mechanism-based inhibition of xanthine oxidase Y Du, Z Liu, F Qiao, S Wang, K Chen, X Zhang Journal of Organometallic Chemistry 864, 58-67, 2018 | 9 | 2018 |
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 | 8 | 2022 |
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 | 6 | 2022 |
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 | 5 | 2022 |
Analogies between photochemical reactions and ground-state post-transition-state bifurcations shed light on dynamical origins of selectivity Z Feng, W Guo, WY Kong, D Chen, S Wang, DJ Tantillo Nature Chemistry, 1-9, 2024 | 3 | 2024 |
Automatic Assignment of Molecular Ion Species to Elemental Formulas in Gas Chromatography/Methane Chemical Ionization Accurate Mass Spectrometry S Wang, L Valdiviez, H Ye, O Fiehn Metabolites 13 (8), 962, 2023 | 1 | 2023 |
Development and application of GlycanDIA workflow for glycomic analysis Y Xie, X Liu, C Zhao, S Chen, S Wang, Z Lin, FM Robison, BM George, ... bioRxiv, 2024 | | 2024 |
Theoretical and experimental explorations on compound identification in metabolomics S Wang University of California, Davis, 2022 | | 2022 |
ターゲットおよびノンターゲットデータ解析ワークフローにおける包括的な精密質量メタボロミクスライブラリとその評価 L Valdiviez, S Wang, W Sandhu, H Ye, O Fiehn, S Nieto | | |