| A proton-shuttle reaction mechanism for histone deacetylase 8 and the catalytic role of metal ions R Wu, S Wang, N Zhou, Z Cao, Y Zhang Journal of the American Chemical Society 132 (27), 9471-9479, 2010 | 151 | 2010 |
| Zinc chelation with hydroxamate in histone deacetylases modulated by water access to the linker binding channel R Wu, Z Lu, Z Cao, Y Zhang Journal of the American Chemical Society 133 (16), 6110-6113, 2011 | 111 | 2011 |
| Explore the interaction mechanism between zein and EGCG using multi-spectroscopy and molecular dynamics simulation methods C Liu, N Lv, G Ren, R Wu, B Wang, Z Cao, H Xie Food Hydrocolloids 120, 106906, 2021 | 98 | 2021 |
| Flexibility of catalytic zinc coordination in thermolysin and HDAC8: A Born− Oppenheimer ab initio QM/MM molecular dynamics study R Wu, P Hu, S Wang, Z Cao, Y Zhang Journal of chemical theory and computation 6 (1), 337-343, 2010 | 93 | 2010 |
| Molecular dynamics-based virtual screening: accelerating the drug discovery process by high-performance computing H Ge, Y Wang, C Li, N Chen, Y Xie, M Xu, Y He, X Gu, R Wu, Q Gu, ... Journal of chemical information and modeling 53 (10), 2757-2764, 2013 | 75 | 2013 |
| A transferable nonbonded pairwise force field to model zinc interactions in metalloproteins R Wu, Z Lu, Z Cao, Y Zhang Journal of chemical theory and computation 7 (2), 433-443, 2011 | 61 | 2011 |
| Biosynthetic mechanism of lanosterol: cyclization N Chen, S Wang, L Smentek, BA Hess Jr, R Wu Angewandte Chemie International Edition 54 (30), 8693-8696, 2015 | 56 | 2015 |
| Computational design of a time-dependent histone deacetylase 2 selective inhibitor J Zhou, M Li, N Chen, S Wang, HB Luo, Y Zhang, R Wu ACS chemical biology 10 (3), 687-692, 2015 | 51 | 2015 |
| Molecular dynamics simulations of the detoxification of paraoxon catalyzed by phosphotriesterase X Zhang, R Wu, L Song, Y Lin, M Lin, Z Cao, W Wu, Y Mo Journal of computational chemistry 30 (15), 2388-2401, 2009 | 50 | 2009 |
| Borane-Catalyzed Chemoselectivity-Controllable N-Alkylation and ortho C-Alkylation of Unprotected Arylamines Using Benzylic Alcohols SS Meng, X Tang, X Luo, R Wu, JL Zhao, ASC Chan ACS Catalysis 9 (9), 8397-8403, 2019 | 48 | 2019 |
| Loddigesiinols G–J: α-Glucosidase Inhibitors from Dendrobium loddigesii Y Lu, M Kuang, GP Hu, RB Wu, J Wang, L Liu, YC Lin Molecules 19 (6), 8544-8555, 2014 | 48 | 2014 |
| Deep learning driven biosynthetic pathways navigation for natural products with BioNavi-NP S Zheng, T Zeng, C Li, B Chen, CW Coley, Y Yang, R Wu Nature Communications 13 (1), 3342, 2022 | 44 | 2022 |
| Development of a Smart Fluorescent Sensor That Specifically Recognizes the c-MYC G-Quadruplex MH Hu, J Zhou, WH Luo, SB Chen, ZS Huang, R Wu, JH Tan Analytical chemistry 91 (3), 2480-2487, 2019 | 44 | 2019 |
| Combined quantum mechanics/molecular mechanics study on the reversible isomerization of glucose and fructose catalyzed by Pyrococcus furiosus phosphoglucose isomerase R Wu, H Xie, Z Cao, Y Mo Journal of the American Chemical Society 130 (22), 7022-7031, 2008 | 36 | 2008 |
| Exploring the interstitial atom in the FeMo cofactor of nitrogenase: insights from QM and QM/MM calculations H Xie, R Wu, Z Zhou, Z Cao The Journal of Physical Chemistry B 112 (36), 11435-11439, 2008 | 34 | 2008 |
| Bufospirostenin A and Bufogargarizin C, Steroids with Rearranged Skeletons from the Toad Bufo bufo gargarizans HY Tian, LJ Ruan, T Yu, QF Zheng, NH Chen, RB Wu, XQ Zhang, L Wang, ... Journal of Natural Products 80 (4), 1182-1186, 2017 | 32 | 2017 |
| Concerted cyclization of lanosterol C-ring and D-ring under human oxidosqualene cyclase catalysis: an ab initio QM/MM MD study N Chen, J Zhou, J Li, J Xu, R Wu Journal of Chemical Theory and Computation 10 (3), 1109-1120, 2014 | 32 | 2014 |
| Binding kinetics versus affinities in BRD4 inhibition M Kuang, J Zhou, L Wang, Z Liu, J Guo, R Wu Journal of chemical information and modeling 55 (9), 1926-1935, 2015 | 31 | 2015 |
| Catalytic role of carbonyl oxygens and water in selinadiene synthase YH Wang, H Xu, J Zou, XB Chen, YQ Zhuang, WL Liu, E Celik, GD Chen, ... Nature catalysis 5 (2), 128-135, 2022 | 30 | 2022 |
| A new cytotoxic salannin-class limonoid alkaloid from seeds of Azadirachta indica A. Juss J Zhu, X Lu, X Fan, R Wu, H Diao, R Yu, H Xu, J Zi Chinese Chemical Letters 29 (8), 1261-1263, 2018 | 30 | 2018 |
