| Structural Plasticity of the SARS-CoV-2 3CL Mpro Active Site Cavity Revealed by Room Temperature X-ray Crystallography DW Kneller, G Phillips, HM O'Neill, R Jedrzejczak, L Stols, P Langan, ... Nature Communications, 2020 | 402 | 2020 |
| Supercomputer-based ensemble docking drug discovery pipeline with application to COVID-19 A Acharya, R Agarwal, MB Baker, J Baudry, D Bhowmik, S Boehm, ... Journal of chemical information and modeling 60 (12), 5832-5852, 2020 | 169 | 2020 |
| Malleability of the SARS-CoV-2 3CL Mpro active-site cavity facilitates binding of clinical antivirals DW Kneller, S Galanie, G Phillips, HM O'Neill, L Coates, A Kovalevsky Structure 28 (12), 1313-1320. e3, 2020 | 129 | 2020 |
| Unusual zwitterionic catalytic site of SARS–CoV-2 main protease revealed by neutron crystallography DW Kneller, G Phillips, KL Weiss, S Pant, Q Zhang, HM O'Neill, L Coates, ... Journal of Biological Chemistry 295 (50), 17365-17373, 2020 | 114 | 2020 |
| High-throughput virtual screening and validation of a SARS-CoV-2 main protease noncovalent inhibitor A Clyde, S Galanie, DW Kneller, H Ma, Y Babuji, B Blaiszik, A Brace, ... Journal of chemical information and modeling 62 (1), 116-128, 2021 | 101 | 2021 |
| Covalent narlaprevir-and boceprevir-derived hybrid inhibitors of SARS-CoV-2 main protease DW Kneller, H Li, G Phillips, KL Weiss, Q Zhang, MA Arnould, CB Jonsson, ... Nature communications 13 (1), 1-11, 2022 | 90 | 2022 |
| Highly resistant HIV-1 proteases and strategies for their inhibition IT Weber, DW Kneller, A Wong-Sam Future medicinal chemistry 7 (8), 1023-1038, 2015 | 79 | 2015 |
| Inhibitor binding influences the protonation states of histidines in SARS-CoV-2 main protease A Pavlova, DL Lynch, I Daidone, L Zanetti-Polzi, MD Smith, C Chipot, ... Chemical science 12 (4), 1513-1527, 2021 | 60 | 2021 |
| Room-temperature X-ray crystallography reveals the oxidation and reactivity of cysteine residues in SARS-CoV-2 3CL Mpro: insights into enzyme mechanism and drug design DW Kneller, G Phillips, HM O'Neill, K Tan, A Joachimiak, L Coates, ... IUCrJ 7 (6), 1028-1035, 2020 | 57 | 2020 |
| Direct observation of protonation state modulation in SARS-CoV-2 main protease upon inhibitor binding with neutron crystallography DW Kneller, G Phillips, KL Weiss, Q Zhang, L Coates, A Kovalevsky Journal of medicinal chemistry 64 (8), 4991-5000, 2021 | 47 | 2021 |
| Structural, electronic, and electrostatic determinants for inhibitor binding to subsites S1 and S2 in SARS-CoV-2 main protease DW Kneller, H Li, S Galanie, G Phillips, A Labbé, KL Weiss, Q Zhang, ... Journal of medicinal chemistry 64 (23), 17366-17383, 2021 | 44 | 2021 |
| The mechanisms of catalysis and ligand binding for the SARS-CoV-2 NSP3 macrodomain from neutron and x-ray diffraction at room temperature GJ Correy, DW Kneller, G Phillips, S Pant, S Russi, AE Cohen, G Meigs, ... Science advances 8 (21), eabo5083, 2022 | 31 | 2022 |
| Potent HIV‐1 Protease Inhibitors Containing Carboxylic and Boronic Acids: Effect on Enzyme Inhibition and Antiviral Activity and Protein‐Ligand X‐ray Structural Studies AK Ghosh, Z Xia, S Kovela, WL Robinson, ME Johnson, DW Kneller, ... ChemMedChem 14 (21), 1863-1872, 2019 | 29 | 2019 |
| Michaelis-like complex of SARS-CoV-2 main protease visualized by room-temperature X-ray crystallography DW Kneller, Q Zhang, L Coates, JM Louis, A Kovalevsky IUCrJ 8 (6), 973-979, 2021 | 25 | 2021 |
| Hit expansion of a noncovalent SARS-CoV-2 main protease inhibitor J Glaser, A Sedova, S Galanie, DW Kneller, RB Davidson, E Maradzike, ... ACS Pharmacology & Translational Science 5 (4), 255-265, 2022 | 22 | 2022 |
| Room-temperature neutron and X-ray data collection of 3CL Mpro from SARS-CoV-2 DW Kneller, G Phillips, A Kovalevsky, L Coates Acta Crystallographica Section F: Structural Biology Communications 76 (10 …, 2020 | 21 | 2020 |
| Highly drug-resistant HIV-1 protease mutant PRS17 shows enhanced binding to substrate analogues J Agniswamy, DW Kneller, R Brothers, YF Wang, RW Harrison, IT Weber ACS omega 4 (5), 8707-8719, 2019 | 19 | 2019 |
| Structural and functional characterization of NEMO cleavage by SARS-CoV-2 3CLpro MA Hameedi, E T. Prates, MR Garvin, II Mathews, BK Amos, ... Nature Communications 13 (1), 5285, 2022 | 17 | 2022 |
| Autoprocessing and oxyanion loop reorganization upon GC373 and nirmatrelvir binding of monomeric SARS-CoV-2 main protease catalytic domain NT Nashed, DW Kneller, L Coates, R Ghirlando, A Aniana, A Kovalevsky, ... Communications Biology 5 (1), 976, 2022 | 15 | 2022 |
| Potent antiviral HIV-1 protease inhibitor combats highly drug resistant mutant PR20 DW Kneller, J Agniswamy, AK Ghosh, IT Weber Biochemical and biophysical research communications 519 (1), 61-66, 2019 | 15 | 2019 |
Andrey KovalevskyOak Ridge National Laboratory在 ornl.gov 的电子邮件经过验证
