| 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 |
| 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 | 55 | 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 |
| 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 | 31 | 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 | 31 | 2014 |
| Protonation-dependent diphosphate cleavage in FPP cyclases and synthases F Zhang, N Chen, J Zhou, R Wu ACS Catalysis 6 (10), 6918-6929, 2016 | 21 | 2016 |
| Sequence-based prediction of metamorphic behavior in proteins N Chen, M Das, A LiWang, LP Wang Biophysical journal 119 (7), 1380-1390, 2020 | 19 | 2020 |
| Biosynthetic mechanism of lanosterol: a completed story H Diao, N Chen, K Wang, F Zhang, YH Wang, R Wu ACS Catalysis 10 (3), 2157-2168, 2020 | 19 | 2020 |
| A Comprehensive Understanding of Enzymatic Catalysis by Hydroxynitrile Lyases with S Stereoselectivity from the α/β-Hydrolase Superfamily: Revised Role of the … Y Zhao, N Chen, C Wang, Z Cao ACS Catalysis 6 (4), 2145-2157, 2016 | 19 | 2016 |
| Molecular dynamics simulations elucidate conformational dynamics responsible for the cyclization reaction in TEAS F Zhang, N Chen, R Wu Journal of Chemical Information and Modeling 56 (5), 877-885, 2016 | 18 | 2016 |
| Source of rate acceleration for carbocation cyclization in biomimetic supramolecular cages QNN Nguyen, KT Xia, Y Zhang, N Chen, M Morimoto, X Pei, Y Ha, J Guo, ... Journal of the American Chemical Society 144 (25), 11413-11424, 2022 | 17 | 2022 |
| Computational insights for the hydride transfer and distinctive roles of key residues in cholesterol oxidase LJ Yu, E Golden, N Chen, Y Zhao, A Vrielink, A Karton Scientific Reports 7 (1), 17265, 2017 | 16 | 2017 |
| A full picture of enzymatic catalysis by hydroxynitrile lyases from Hevea brasiliensis: protonation dependent reaction steps and residue-gated movement of the substrate and the … Y Zhao, N Chen, Y Mo, Z Cao Physical Chemistry Chemical Physics 16 (48), 26864-26875, 2014 | 16 | 2014 |
| A QM/MM MD study of the pH-dependent ring-opening catalysis and lid motif flexibility in glucosamine 6-phosphate deaminase Y Zhao, N Chen, R Wu, Z Cao Physical Chemistry Chemical Physics 16 (34), 18406-18417, 2014 | 14 | 2014 |
| Biosynthesis of Spinosyn A: A [4+ 2] or [6+ 4] Cycloaddition? N Chen, F Zhang, R Wu, BA Hess Jr ACS Catalysis 8 (3), 2353-2358, 2018 | 10 | 2018 |
| The mechanism of poly-galloyl-glucoses preventing Influenza A virus entry into host cells H Ge, G Liu, YF Xiang, Y Wang, CW Guo, NH Chen, YJ Zhang, YF Wang, ... PLoS One 9 (4), e94392, 2014 | 10 | 2014 |
| Mechanistic insights into the rate-limiting step in purine-specific nucleoside hydrolase N Chen, Y Zhao, J Lu, R Wu, Z Cao Journal of Chemical Theory and Computation 11 (7), 3180-3188, 2015 | 9 | 2015 |
| Caesalpinimin A, a novel rearranged furanoditerpene with an unprecedented carbon skeleton from the seeds of Caesalpinia minax Hance JL Zhang, HY Tian, NH Chen, XY Bai, J Li, RR Zhang, RB Wu, RW Jiang RSC advances 4 (15), 7440-7443, 2014 | 9 | 2014 |
| QM/MM and MM MD simulations on the pyrimidine-specific nucleoside hydrolase: a comprehensive understanding of enzymatic hydrolysis of uridine F Fan, N Chen, Y Wang, R Wu, Z Cao The Journal of Physical Chemistry B 122 (3), 1121-1131, 2018 | 8 | 2018 |
| Accumulation and pulse electron paramagnetic resonance spectroscopic investigation of the 4-oxidobenzyl radical generated in the radical S-Adenosyl-L-methionine enzyme HydG G Rao, N Chen, DA Marchiori, LP Wang, RD Britt Biochemistry 61 (2), 107-116, 2022 | 7 | 2022 |
