| Subnanomolar Inhibitor of Cytochrome bc1 Complex Designed by Optimizing Interaction with Conformationally Flexible Residues PL Zhao, L Wang, XL Zhu, X Huang, CG Zhan, JW Wu, GF Yang Journal of the American Chemical Society 132 (1), 185-194, 2010 | 142 | 2010 |
| Development of quantitative structure-activity relationships and its application in rational drug design GF Yang, X Huang Current pharmaceutical design 12 (35), 4601-4611, 2006 | 135 | 2006 |
| Catalytic mechanism of cytochrome P450 for 5′-hydroxylation of nicotine: fundamental reaction pathways and stereoselectivity D Li, X Huang, K Han, CG Zhan Journal of the American Chemical Society 133 (19), 7416-7427, 2011 | 127 | 2011 |
| Mechanism for cocaine blocking the transport of dopamine: insights from molecular modeling and dynamics simulations X Huang, HH Gu, CG Zhan The journal of physical chemistry B 113 (45), 15057-15066, 2009 | 113 | 2009 |
| 3D-QSAR Model of Flavonoids Binding at Benzodiazepine Site in GABAA Receptors X Huang, T Liu, J Gu, X Luo, R Ji, Y Cao, H Xue, JTF Wong, BL Wong, ... Journal of medicinal chemistry 44 (12), 1883-1891, 2001 | 112 | 2001 |
| Molecular dynamics simulations on SDF-1α: binding with CXCR4 receptor X Huang, J Shen, M Cui, L Shen, X Luo, K Ling, G Pei, H Jiang, K Chen Biophysical journal 84 (1), 171-184, 2003 | 104 | 2003 |
| How dopamine transporter interacts with dopamine: insights from molecular modeling and simulation X Huang, CG Zhan Biophysical journal 93 (10), 3627-3639, 2007 | 100 | 2007 |
| Inhibitory mode of 1, 5-diarylpyrazole derivatives against cyclooxygenase-2 and cyclooxygenase-1: molecular docking and 3D QSAR analyses H Liu, X Huang, J Shen, X Luo, M Li, B Xiong, G Chen, J Shen, Y Yang, ... Journal of medicinal chemistry 45 (22), 4816-4827, 2002 | 88 | 2002 |
| Catalytic mechanisms for cofactor-free oxidase-catalyzed reactions: reaction pathways of uricase-catalyzed oxidation and hydration of uric acid D Wei, X Huang, Y Qiao, J Rao, L Wang, F Liao, CG Zhan ACS catalysis 7 (7), 4623-4636, 2017 | 74 | 2017 |
| Reaction Pathway and Free Energy Profile for Papain-Catalyzed Hydrolysis of N-Acetyl-Phe-Gly 4-Nitroanilide D Wei, X Huang, J Liu, M Tang, CG Zhan Biochemistry 52 (30), 5145-5154, 2013 | 66 | 2013 |
| Modeling subtype-selective agonists binding with α4β2 and α7 nicotinic acetylcholine receptors: effects of local binding and long-range electrostatic interactions X Huang, F Zheng, X Chen, PA Crooks, LP Dwoskin, CG Zhan Journal of medicinal chemistry 49 (26), 7661-7674, 2006 | 57 | 2006 |
| Modeling subtype-selective agonists binding with α4β2 and α7 nicotinic acetylcholine receptors: effects of local binding and long-range electrostatic interactions X Huang, F Zheng, X Chen, PA Crooks, LP Dwoskin, CG Zhan Journal of medicinal chemistry 49 (26), 7661-7674, 2006 | 57 | 2006 |
| Mutation of tyrosine 470 of human dopamine transporter is critical for HIV-1 Tat-induced inhibition of dopamine transport and transporter conformational transitions NM Midde, X Huang, AM Gomez, RM Booze, CG Zhan, J Zhu Journal of Neuroimmune Pharmacology 8, 975-987, 2013 | 56 | 2013 |
| Modeling multiple species of nicotine and deschloroepibatidine interacting with α4β2 nicotinic acetylcholine receptor: from microscopic binding to phenomenological binding affinity X Huang, F Zheng, PA Crooks, LP Dwoskin, CG Zhan Journal of the American Chemical Society 127 (41), 14401-14414, 2005 | 56 | 2005 |
| Electrostatic Recognition and Induced Fit in the κ-PVIIA Toxin Binding to Shaker Potassium Channel X Huang, F Dong, HX Zhou Journal of the American Chemical Society 127 (18), 6836-6849, 2005 | 56 | 2005 |
| Brownian dynamics simulations of the recognition of the scorpion toxin maurotoxin with the voltage-gated potassium ion channels W Fu, M Cui, JM Briggs, X Huang, B Xiong, Y Zhang, X Luo, J Shen, R Ji, ... Biophysical journal 83 (5), 2370-2385, 2002 | 55 | 2002 |
| Molecular mechanism of HIV-1 Tat interacting with human dopamine transporter Y Yuan, X Huang, NM Midde, PM Quizon, WL Sun, J Zhu, CG Zhan ACS chemical neuroscience 6 (4), 658-665, 2015 | 51 | 2015 |
| Structural and functional characterization of human microsomal prostaglandin E synthase-1 by computational modeling and site-directed mutagenesis X Huang, W Yan, D Gao, M Tong, HH Tai, CG Zhan Bioorganic & medicinal chemistry 14 (10), 3553-3562, 2006 | 51 | 2006 |
| Similarity and difference in the unfolding of thermophilic and mesophilic cold shock proteins studied by molecular dynamics simulations X Huang, HX Zhou Biophysical journal 91 (7), 2451-2463, 2006 | 48 | 2006 |
| Structural Modifications to Tetrahydropyridine-3-carboxylate Esters en Route to the Discovery of M5-Preferring Muscarinic Receptor Orthosteric Antagonists G Zheng, AM Smith, X Huang, KL Subramanian, KB Siripurapu, ... Journal of medicinal chemistry 56 (4), 1693-1703, 2013 | 41 | 2013 |
