Photoinduced linkage isomers of transition-metal nitrosyl compounds and related complexes P Coppens, I Novozhilova, A Kovalevsky Chemical reviews 102 (4), 861-884, 2002 | 510 | 2002 |
Structural plasticity of 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 11 (1), 3202, 2020 | 431 | 2020 |
Physical and kinetic analysis of the cooperative role of metal ions in catalysis of phosphodiester cleavage by a dinuclear Zn (II) complex O Iranzo, AY Kovalevsky, JR Morrow, JP Richard Journal of the American Chemical Society 125 (7), 1988-1993, 2003 | 270 | 2003 |
Metal ion roles and the movement of hydrogen during reaction catalyzed by D-xylose isomerase: a joint x-ray and neutron diffraction study AY Kovalevsky, L Hanson, SZ Fisher, M Mustyakimov, SA Mason, ... Structure 18 (6), 688-699, 2010 | 192 | 2010 |
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 | 180 | 2020 |
Structure-based design of novel HIV-1 protease inhibitors to combat drug resistance AK Ghosh, PR Sridhar, S Leshchenko, AK Hussain, J Li, AY Kovalevsky, ... Journal of Medicinal Chemistry 49 (17), 5252-5261, 2006 | 179 | 2006 |
Creating nanocavities of tunable sizes: Hollow helices B Gong, H Zeng, J Zhu, L Yua, Y Han, S Cheng, M Furukawa, RD Parra, ... Proceedings of the National Academy of Sciences 99 (18), 11583-11588, 2002 | 178 | 2002 |
Ultra-high resolution crystal structure of HIV-1 protease mutant reveals two binding sites for clinical inhibitor TMC114 AY Kovalevsky, F Liu, S Leshchenko, AK Ghosh, JM Louis, RW Harrison, ... Journal of molecular biology 363 (1), 161-173, 2006 | 175 | 2006 |
Effectiveness of nonpeptide clinical inhibitor TMC-114 on HIV-1 protease with highly drug resistant mutations D30N, I50V, and L90M AY Kovalevsky, Y Tie, F Liu, PI Boross, YF Wang, S Leshchenko, ... Journal of medicinal chemistry 49 (4), 1379-1387, 2006 | 163 | 2006 |
Amprenavir complexes with HIV‐1 protease and its drug‐resistant mutants altering hydrophobic clusters CH Shen, YF Wang, AY Kovalevsky, RW Harrison, IT Weber The FEBS journal 277 (18), 3699-3714, 2010 | 161 | 2010 |
The catalytic mechanism of an aspartic proteinase explored with neutron and X-ray diffraction L Coates, HF Tuan, S Tomanicek, A Kovalevsky, M Mustyakimov, ... Journal of the American Chemical Society 130 (23), 7235-7237, 2008 | 154 | 2008 |
Capturing and analyzing the excited-state structure of a Cu (I) phenanthroline complex by time-resolved diffraction and theoretical calculations II Vorontsov, T Graber, AY Kovalevsky, IV Novozhilova, M Gembicky, ... Journal of the American Chemical Society 131 (18), 6566-6573, 2009 | 138 | 2009 |
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 | 137 | 2020 |
The first photocrystallographic evidence for light-induced metastable linkage isomers of ruthenium sulfur dioxide complexes AY Kovalevsky, KA Bagley, P Coppens Journal of the American Chemical Society 124 (31), 9241-9248, 2002 | 129 | 2002 |
Catalytic asymmetric benzylic C− H activation by means of carbenoid-induced C− H insertions HML Davies, Q Jin, P Ren, AY Kovalevsky The Journal of Organic Chemistry 67 (12), 4165-4169, 2002 | 125 | 2002 |
Neutron diffraction of acetazolamide-bound human carbonic anhydrase II reveals atomic details of drug binding SZ Fisher, M Aggarwal, AY Kovalevsky, DN Silverman, R McKenna Journal of the American Chemical Society 134 (36), 14726-14729, 2012 | 123 | 2012 |
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 | 120 | 2020 |
Atomic resolution crystal structures of HIV‐1 protease and mutants V82A and I84V with saquinavir Y Tie, AY Kovalevsky, P Boross, YF Wang, AK Ghosh, J Tozser, ... Proteins: Structure, Function, and Bioinformatics 67 (1), 232-242, 2007 | 118 | 2007 |
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 | 115 | 2021 |
Shedding Light on the Structure of a Photoinduced Transient Excimer<? format?> by Time-Resolved Diffraction II Vorontsov, AY Kovalevsky, YS Chen, T Graber, M Gembicky, ... Physical review letters 94 (19), 193003, 2005 | 113 | 2005 |