Xiaoqin Huang

发表

Modeling in vitro inhibition of butyrylcholinesterase using molecular docking, multi-linear regression and artificial neural network approaches.

C. Zhan, F. Zheng, Max Zhan, 2014, Bioorganic & medicinal chemistry.

Molecular docking and 3D-QSAR studies on gag peptide analogue inhibitors interacting with human cyclophilin A.

Xiaomin Luo, Kaixian Chen, Hualiang Jiang, 2002, Journal of Medicinal Chemistry.

Brownian dynamics simulations of the recognition of the scorpion toxin maurotoxin with the voltage-gated potassium ion channels.

Xiaomin Luo, Kaixian Chen, Hualiang Jiang, 2002, Biophysical journal.

Molecular Dynamics Simulations on SDF-1α: Binding with CXCR4 Receptor

Lingling Shen, Gang Pei, Hualiang Jiang, 2003 .

Design, synthesis, and biological activity of 5'-phenyl-1,2,5,6-tetrahydro-3,3'-bipyridine analogues as potential antagonists of nicotinic acetylcholine receptors.

R. Papke, C. Zhan, H. Showalter, 2017, Bioorganic & medicinal chemistry letters.

Structural and functional characterization of human microsomal prostaglandin E synthase-1 by computational modeling and site-directed mutagenesis.

Chang-Guo Zhan, D. Gao, C. Zhan, 2006, Bioorganic & medicinal chemistry.

Inhibitory mode of 1,5-diarylpyrazole derivatives against cyclooxygenase-2 and cyclooxygenase-1: molecular docking and 3D QSAR analyses.

Bing Xiong, Kaixian Chen, Jianhua Shen, 2002, Journal of medicinal chemistry.

Discovery of Potent and Selective Agonists of δ Opioid Receptor by Revisiting the "Message-Address" Concept.

Wei-Chang Fu, Wei Li, Xiaoqin Huang, 2016, ACS medicinal chemistry letters.

Mechanism for cocaine blocking the transport of dopamine: insights from molecular modeling and dynamics simulations.

C. Zhan, H. Gu, Xiaoqin Huang, 2009, The journal of physical chemistry. B.

Mutation of Tyrosine 470 of Human Dopamine Transporter is Critical for HIV-1 Tat-Induced Inhibition of Dopamine Transport and Transporter Conformational Transitions

C. Zhan, A. Gomez, Xiaoqin Huang, 2013, Journal of Neuroimmune Pharmacology.

Mutations at Tyrosine 88, Lysine 92 and Tyrosine 470 of Human Dopamine Transporter Result in an Attenuation of HIV-1 Tat-Induced Inhibition of Dopamine Transport

C. Zhan, Yaxia Yuan, Xiaoqin Huang, 2015, Journal of Neuroimmune Pharmacology.

Modeling subtype-selective agonists binding with alpha4beta2 and alpha7 nicotinic acetylcholine receptors: effects of local binding and long-range electrostatic interactions.

L. Dwoskin, P. Crooks, C. Zhan, 2006, Journal of medicinal chemistry.

New p-methylsulfonamido phenylethylamine analogues as class III antiarrhythmic agents: design, synthesis, biological assay, and 3D-QSAR analysis.

Xiaomin Luo, Kaixian Chen, Hualiang Jiang, 2002, Journal of medicinal chemistry.

Structural modifications to tetrahydropyridine-3-carboxylate esters en route to the discovery of M5-preferring muscarinic receptor orthosteric antagonists.

L. Dwoskin, C. Zhan, Xiaoqin Huang, 2013, Journal of medicinal chemistry.

Subnanomolar inhibitor of cytochrome bc1 complex designed by optimizing interaction with conformationally flexible residues.

C. Zhan, Jia-wei Wu, Xiao-Lei Zhu, 2010, Journal of the American Chemical Society.

Catalytic mechanism of cytochrome P450 for 5'-hydroxylation of nicotine: fundamental reaction pathways and stereoselectivity.

Chang-Guo Zhan, C. Zhan, Keli Han, 2011, Journal of the American Chemical Society.

Modes of action insights from the crystallographic structures of retinoic acid receptor-related orphan receptor-γt (RORγt).

Wei-Chang Fu, Xiaoqin Huang, Wuqing Wang, 2022, European journal of medicinal chemistry.

Molecular mechanism of HIV-1 Tat interacting with human dopamine transporter.

C. Zhan, Yaxia Yuan, Xiaoqin Huang, 2015, ACS chemical neuroscience.

Catalytic Mechanisms for Cofactor-Free Oxidase-Catalyzed Reactions: Reaction Pathways of Uricase-Catalyzed Oxidation and Hydration of Uric Acid.

C. Zhan, Xiaoqin Huang, Donghui Wei, 2017, ACS catalysis.

STRUCTURAL FEATURE OF AChE INHIBITOR HUPERZINE B IN NATURE AND IN THE BINDING SITE OF AChE: DENSITY FUNCTIONAL THEORY STUDY COMBINED WITH IR DETERMINATION

Weiliang Zhu, Kaixian Chen, Hualiang Jiang, 2002 .

Modeling and Re-Engineering of Azotobacter vinelandii Alginate Lyase to Enhance Its Catalytic Efficiency for Accelerating Biofilm Degradation

C. Jang, Hoon Cho, C. Zhan, 2016, PloS one.

Molecular modeling and redesign of alginate lyase from Pseudomonas aeruginosa for accelerating CRPA biofilm degradation

Hoon Cho, C. Zhan, Xiaoqin Huang, 2016, Proteins.

Simulating the interactions of toxins with K+ channels.

Xiaomin Luo, Kunqian Yu, Kaixian Chen, 2004, Current pharmaceutical design.

Kinetic characterization of a cocaine hydrolase engineered from mouse butyrylcholinesterase.

S. Brimijoin, C. Zhan, F. Zheng, 2015, The Biochemical journal.

Binding structures and energies of the human neonatal Fc receptor with human Fc and its mutants by molecular modeling and dynamics simulations.

C. Zhan, F. Zheng, Xiaoqin Huang, 2013, Molecular bioSystems.

Human butyrylcholinesterase-cocaine binding pathway and free energy profiles by molecular dynamics and potential of mean force simulations.

C. Zhan, F. Zheng, Xiaoqin Huang, 2011, The journal of physical chemistry. B.

How dopamine transporter interacts with dopamine: insights from molecular modeling and simulation.

Chang-Guo Zhan, C. Zhan, Xiaoqin Huang, 2007, Biophysical journal.

Reaction pathway and free energy profile for prechemical reaction step of human butyrylcholinesterase-catalyzed hydrolysis of (-)-cocaine by combined targeted molecular dynamics and potential of mean force simulations.

C. Zhan, F. Zheng, Yongmei Pan, 2010, Journal of Physical Chemistry B.

Binding free energies for nicotine analogs inhibiting cytochrome P450 2A6 by a combined use of molecular dynamics simulations and QM/MM-PBSA calculations.

Chang-Guo Zhan, C. Zhan, M. AbdulHameed, 2014, Bioorganic & medicinal chemistry.

Catalytic mechanism of cytochrome P450 for N-methylhydroxylation of nicotine: reaction pathways and regioselectivity of the enzymatic nicotine oxidation.

C. Zhan, Jianping Lin, Xiaoqin Huang, 2013, Dalton transactions.

Development of quantitative structure-activity relationships and its application in rational drug design.

Guang-Fu Yang, Xiaoqin Huang, Guangfu Yang, 2006, Current pharmaceutical design.

Molecular Dynamics Simulations on SDF-1 a : Binding with CXCR 4 Receptor

Xiaomin Luo, Kaixian Chen, Hualiang Jiang, 2008 .

Human Microsomal Prostaglandin E Synthase-1 (mPGES-1) Binding with Inhibitors and the Quantitative Structure-Activity Correlation

Chang-Guo Zhan, Xiaoqin Huang, Mohamed Diwan M. AbdulHameed, 2008, J. Chem. Inf. Model..

Computational modeling of human dopamine transporter structures, mechanism and its interaction with HIV-1 transactivator of transcription.

C. Zhan, Yaxia Yuan, Xiaoqin Huang, 2016, Future medicinal chemistry.

Mutation of Tyrosine 470 of Human Dopamine Transporter is Critical for HIV-1 Tat-Induced Inhibition of Dopamine Transport and Transporter Conformational Transitions

C. Zhan, A. Gomez, Xiaoqin Huang, 2013, Journal of Neuroimmune Pharmacology.

Reaction pathway and free energy profile for papain-catalyzed hydrolysis of N-acetyl-Phe-Gly 4-nitroanilide.

C. Zhan, Junjun Liu, D. Wei, 2013, Biochemistry.

Microscopic binding of M5 muscarinic acetylcholine receptor with antagonists by homology modeling, molecular docking, and molecular dynamics simulation.

Chang-Guo Zhan, C. Zhan, Xiaoqin Huang, 2012, The journal of physical chemistry. B.

Free energy profiles of cocaine esterase-cocaine binding process by molecular dynamics and potential of mean force simulations.

C. Zhan, F. Zheng, Keli Han, 2016, Chemico-biological interactions.

Mutations at Tyrosine 88, Lysine 92 and Tyrosine 470 of Human Dopamine Transporter Result in an Attenuation of HIV-1 Tat-Induced Inhibition of Dopamine Transport

C. Zhan, Yaxia Yuan, Xiaoqin Huang, 2015, Journal of Neuroimmune Pharmacology.

Modeling Subtype-Selective Agonists Binding with α4β2 and α7 Nicotinic Acetylcholine Receptors: Effects of Local Binding and Long-Range Electrostatic Interactions

Fang Zheng, Peter A. Crooks, Chang-Guo Zhan, 2006 .

Cocaine esterase-cocaine binding process and the free energy profiles by molecular dynamics and potential of mean force simulations.

C. Zhan, F. Zheng, Xiaoqin Huang, 2012, The journal of physical chemistry. B.

Computational design of a thermostable mutant of cocaine esterase via molecular dynamics simulations.

Chang-Guo Zhan, D. Gao, C. Zhan, 2011, Organic & biomolecular chemistry.

Modeling binding modes of alpha7 nicotinic acetylcholine receptor with ligands: the roles of Gln117 and other residues of the receptor in agonist binding.

R. Papke, C. Zhan, F. Zheng, 2008, Journal of medicinal chemistry.

Molecular dynamics simulations on SDF-1alpha: binding with CXCR4 receptor.

Lingling Shen, Gang Pei, Hualiang Jiang, 2003, Biophysical journal.

Modeling multiple species of nicotine and deschloroepibatidine interacting with alpha4beta2 nicotinic acetylcholine receptor: from microscopic binding to phenomenological binding affinity.

Fang Zheng, Chang-Guo Zhan, L. Dwoskin, 2005, Journal of the American Chemical Society.

Theoretical studies on opioid receptors and ligands. I. Molecular modeling and QSAR studies on the interaction mechanism of fentanyl analogs binding to ?-opioid receptor

Yun Tang, Xiao-min Luo, R. Ji, 2000 .

Interaction of tyrosine 151 in norepinephrine transporter with the 2β group of cocaine analog RTI-113

C. Zhan, F. Carroll, H. Gu, 2011, Neuropharmacology.

Conformational flexibility of beta-secretase: molecular dynamics simulation and essential dynamics analysis.

Xu Shen, Kai-Xian Chen, Jianhua Shen, 2004, Acta pharmacologica Sinica.

Molecular modeling and redesign of alginate lyase from Pseudomonas aeruginosa for accelerating CRPA biofilm degradation

Hoon Cho, C. Zhan, Xiaoqin Huang, 2016, Proteins.