Chang-Guo Zhan

发表

Rational design of an enzyme mutant for anti-cocaine therapeutics

Fang Zheng, Chang-Guo Zhan, C. Zhan, 2008, J. Comput. Aided Mol. Des..

A novel and efficient ligand-based virtual screening approach using the HWZ scoring function and an enhanced shape-density model

Zhilong Xiu, Chang-Guo Zhan, Adel Hamza, 2013, Journal of biomolecular structure & dynamics.

Improved Prediction of Blood–Brain Barrier Permeability Through Machine Learning with Combined Use of Molecular Property-Based Descriptors and Fingerprints

Fang Zheng, Chang-Guo Zhan, Yaxia Yuan, 2018, The AAPS Journal.

Computational determination of fundamental pathway and activation barriers for acetohydroxyacid synthase‐catalyzed condensation reactions of α‐keto acids

Ying Xiong, Guangfu Yang, Chang-Guo Zhan, 2009, J. Comput. Chem..

Application of the 4D Fingerprint Method with a Robust Scoring Function for Scaffold-Hopping and Drug Repurposing Strategies

Chang-Guo Zhan, Adel Hamza, Ning-Ning Wei, 2014, J. Chem. Inf. Model..

Computational Simulations of the Interactions between Acetyl-Coenzyme-A Carboxylase and Clodinafop: Resistance Mechanism Due to Active and Nonactive Site Mutations

Ge-Fei Hao, Xiao-Lei Zhu, Guangfu Yang, 2009, J. Chem. Inf. Model..

Quantitative Structure-Activity Relationship for Cyclic Imide Derivatives of Protoporphyrinogen Oxidase Inhibitors: A Study of Quantum Chemical Descriptors from Density Functional Theory

Li Zhang, Jian Wan, Guangfu Yang, 2004, J. Chem. Inf. Model..

First‐principle studies of intermolecular and intramolecular catalysis of protonated cocaine

Sarah M. Tschampel, George C. Shields, Chang-Guo Zhan, 2005, J. Comput. Chem..

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..

Coordination number of zinc ions in the phosphotriesterase active site by molecular dynamics and quantum mechanics

Jaroslav Koca, Chang-Guo Zhan, Rick L. Ornstein, 2003, J. Comput. Chem..

Dynamic structures of phosphodiesterase‐5 active site by combined molecular dynamics simulations and hybrid quantum mechanical/molecular mechanical calculations

Ying Xiong, Chang-Guo Zhan, Hai-Ting Lu, 2008, J. Comput. Chem..

Ligand-Based Virtual Screening Approach Using a New Scoring Function

Chang-Guo Zhan, Adel Hamza, Ning-Ning Wei, 2012, J. Chem. Inf. Model..

Modeling of Pharmacokinetics of Cocaine in Human Reveals the Feasibility for Development of Enzyme Therapies for Drugs of Abuse

Fang Zheng, Chang-Guo Zhan, C. Zhan, 2012, PLoS Comput. Biol..

Combined 3D-QSAR Modeling and Molecular Docking Study on Indolinone Derivatives as Inhibitors of 3-Phosphoinositide-Dependent Protein Kinase-1

Chang-Guo Zhan, Mohamed Diwan M. AbdulHameed, Adel Hamza, 2008, J. Chem. Inf. Model..

Structure and mechanism based drug design, discovery and development

Chang-Guo Zhan, 2016 .

Computational gibberellin‐binding channel discovery unraveling the unexpected perception mechanism of hormone signal by gibberellin receptor

Ge-Fei Hao, Guangfu Yang, Chang-Guo Zhan, 2013, J. Comput. Chem..

In Silico Observation of the Conformational Opening of the Glutathione-Binding Site of Microsomal Prostaglandin E2 Synthase-1

Yaxia Yuan, Kai Ding, Chang-Guo Zhan, 2019, J. Chem. Inf. Model..

Novel Mycosin Protease MycP1 Inhibitors Identified by Virtual Screening and 4D Fingerprints

Chang-Guo Zhan, Adel Hamza, Stefan Kwiatkowski, 2014, J. Chem. Inf. Model..

Microscopic modes and free energies of 3-phosphoinositide-dependent kinase-1 (PDK1) binding with celecoxib and other inhibitors.

Chang-Guo Zhan, Adel Hamza, A. Hamza, 2006, The journal of physical chemistry. B.

Crystal Structure of 4-Hydroxyphenylpyruvate Dioxygenase in Complex with Substrate Reveals a New Starting Point for Herbicide Discovery

Feng-Xu Wu, Guang-Fu Yang, Chang-Guo Zhan, 2019, Research.

Probing the regiospecificity of enzyme-catalyzed steroid glycosylation.

Chang-Guo Zhan, Adel Hamza, Jon S Thorson, 2012, Organic letters.

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.

Modeling the catalysis of anti-cocaine catalytic antibody: competing reaction pathways and free energy barriers.

Chang-Guo Zhan, D. Gao, C. Zhan, 2008, Journal of the American Chemical Society.

Molecular dynamics simulation of cocaine binding with human butyrylcholinesterase and its mutants.

Chang-Guo Zhan, Adel Hamza, A. Hamza, 2005, The journal of physical chemistry. B.

A New, Self-Contained Asymptotic Correction Scheme To Exchange-Correlation Potentials for Time-Dependent Density Functional Theory

So Hirata, Theresa L. Windus, David A. Dixon, 2003 .

Computational mutation scanning and drug resistance mechanisms of HIV-1 protease inhibitors.

Ge-Fei Hao, Guang-Fu Yang, Chang-Guo Zhan, 2010, The journal of physical chemistry. B.

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.

A three-point method for evaluations of AMBER force field parameters: an application to copper-based artificial nucleases

Yan Wang, Guangju Chen, Chang-Guo Zhan, 2009 .

The Nature and Absolute Hydration Free Energy of the Solvated Electron in Water

David A. Dixon, Chang-Guo Zhan, C. Zhan, 2003 .

Free-energy perturbation simulation on transition states and redesign of butyrylcholinesterase.

Fang Zheng, Chang-Guo Zhan, C. Zhan, 2009, Biophysical journal.

Understanding microscopic binding of human microsomal prostaglandin E synthase-1 with substrates and inhibitors by molecular modeling and dynamics simulation.

Chang-Guo Zhan, Adel Hamza, A. Hamza, 2008, The journal of physical chemistry. B.

Cavity size in reaction field theory

Chang-Guo Zhan, Daniel M. Chipman, C. Zhan, 1998 .

Structure-based methods for predicting target mutation-induced drug resistance and rational drug design to overcome the problem.

Ge-Fei Hao, Guang-Fu Yang, Chang-Guo Zhan, 2012, Drug discovery today.

Characterization of a catalytic ligand bridging metal ions in phosphodiesterases 4 and 5 by molecular dynamics simulations and hybrid quantum mechanical/molecular mechanical calculations.

Guang-Fu Yang, Chang-Guo Zhan, C. Zhan, 2006, Biophysical journal.

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.

VOLUME POLARIZATION IN REACTION FIELD THEORY

John Bentley, Chang-Guo Zhan, Daniel M. Chipman, 1998 .

Reaction field effects on nitrogen shielding

Chang-Guo Zhan, Daniel M. Chipman, C. Zhan, 1999 .

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 .

Theoretical studies of reaction pathways and energy barriers for alkaline hydrolysis of phosphotriesterase substrates paraoxon and related toxic phosphofluoridate nerve agents

Fang Zheng, Chang-Guo Zhan, Rick L. Ornstein, 2001 .

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

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

Ionization Potential, Electron Affinity, Electronegativity, Hardness, and Electron Excitation Energy: Molecular Properties from Density Functional Theory Orbital Energies

Jeffrey A. Nichols, David A. Dixon, Chang-Guo Zhan, 2003 .

Binding model construction of antifungal 2-aryl-4-chromanones using CoMFA, CoMSIA, and QSAR analyses.

Guang-Fu Yang, Chang-Guo Zhan, Jian Wan, 2005, Journal of agricultural and food chemistry.

Computational neural network analysis of the affinity of lobeline and tetrabenazine analogs for the vesicular monoamine transporter-2.

Fang Zheng, Chang-Guo Zhan, L. Dwoskin, 2007, Bioorganic & medicinal chemistry.

Computational Design and Discovery of Conformationally Flexible Inhibitors of Acetohydroxyacid Synthase to Overcome Drug Resistance Associated with the W586L Mutation

Guang-Fu Yang, Chang-Guo Zhan, Qiong Chen, 2008, ChemMedChem.

Absolute Hydration Free Energy of the Proton from First-Principles Electronic Structure Calculations

David A. Dixon, Chang-Guo Zhan, C. Zhan, 2001 .

Novel human mPGES-1 inhibitors identified through structure-based virtual screening.

Chang-Guo Zhan, Adel Hamza, A. Hamza, 2011, Bioorganic & medicinal chemistry.

Computational determination of binding structures and free energies of phosphodiesterase-2 with benzo[1,4]diazepin-2-one derivatives.

Yan Wang, Guangju Chen, Chang-Guo Zhan, 2010, The journal of physical chemistry. B.

Proteasome inhibitors with pyrazole scaffolds from structure-based virtual screening.

Chang-Guo Zhan, Wooin Lee, Vinod Kasam, 2015, Journal of medicinal chemistry.

First-principles calculation of pKa for cocaine, nicotine, neurotransmitters, and anilines in aqueous solution.

Chang-Guo Zhan, C. Zhan, Xi Chen, 2007, The journal of physical chemistry. B.

Thermostable Variants of Cocaine Esterase for Long-Time Protection against Cocaine Toxicity

Chang-Guo Zhan, Joanne Macdonald, J. Macdonald, 2009, Molecular Pharmacology.

Determination of the structure of human phosphodiesterase-2 in a bound state and its binding with inhibitors by molecular modeling, docking, and dynamics simulation.

Chang-Guo Zhan, Adel Hamza, A. Hamza, 2009, The journal of physical chemistry. B.

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.

Free Energies of Solvation with Surface, Volume, and Local Electrostatic Effects and Atomic Surface Tensions to Represent the First Solvation Shell.

Donald G Truhlar, Aleksandr V Marenich, Chang-Guo Zhan, 2010, Journal of chemical theory and computation.

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

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

Computational redesign of human butyrylcholinesterase for anticocaine medication.

Guangfu Yang, Chang-Guo Zhan, D. Gao, 2005, Proceedings of the National Academy of Sciences of the United States of America.

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.

Electron Affinities of Aln Clusters and Multiple-Fold Aromaticity of the Square Al42- Structure

Fang Zheng, David A. Dixon, Chang-Guo Zhan, 2002 .

Fluorinated N,N-dialkylaminostilbenes repress colon cancer by targeting methionine S-adenosyltransferase 2A.

Xi Chen, Chang-Guo Zhan, Adel Hamza, 2013, ACS chemical biology.

Computational neural network analysis of the affinity of N-n-alkylnicotinium salts for the α4β2* nicotinic acetylcholine receptor

Fang Zheng, Peter A. Crooks, Chang-Guo Zhan, 2009 .

The tumor inhibitor and antiangiogenic agent withaferin A targets the intermediate filament protein vimentin.

Chang-Guo Zhan, Adel Hamza, D. Markovitz, 2007, Chemistry & biology.

Most efficient cocaine hydrolase designed by virtual screening of transition states.

Fang Zheng, Chang-Guo Zhan, D. Gao, 2008, Journal of the American Chemical Society.

Time-dependent density functional theory calculations of the photoabsorption of fluorinated alkanes

David A. Dixon, Nobuyuki Matsuzawa, Akihiko Ishitani, 2003 .

New inhibitor of 3-phosphoinositide dependent protein kinase-1 identified from virtual screening.

Chang-Guo Zhan, Adel Hamza, A. Hamza, 2012, Bioorganic & medicinal chemistry letters.

Computational design of a human butyrylcholinesterase mutant for accelerating cocaine hydrolysis based on the transition-state simulation.

Guangfu Yang, Chang-Guo Zhan, D. Gao, 2006, Angewandte Chemie.

Understanding the mechanism of drug resistance due to a codon deletion in protoporphyrinogen oxidase through computational modeling.

Ge-Fei Hao, Guang-Fu Yang, Li Zhang, 2009, The journal of physical chemistry. B.