Chang-Guo Zhan

18 papers Journal 18
YearRankTypeTitle / Venue / Authors
2025 J jnl
Geometric Multi-color Message Passing Graph Neural Networks for Blood-brain Barrier Permeability Prediction.
CoRR
Trung Nguyen, Md Masud Rana, Farjana Tasnim Mukta, Chang-Guo Zhan, Duc Duy Nguyen
2023 J jnl
Free energy perturbation-based large-scale virtual screening for effective drug discovery against COVID-19.
Int. J. High Perform. Comput. Appl.
Zhe Li, Chengkun Wu, Yishui Li, Runduo Liu, Kai Lu, Ruibo Wang, Jie Liu, Chunye Gong, Canqun Yang, Xin Wang, Chang-Guo Zhan, Hai-Bin Luo
2023 J jnl
Multi-objective Molecular Optimization for Opioid Use Disorder Treatment Using Generative Network Complex.
CoRR
Hongsong Feng, Rui Wang, Chang-Guo Zhan, Guo-Wei Wei
2019 J jnl
In Silico Observation of the Conformational Opening of the Glutathione-Binding Site of Microsomal Prostaglandin E2 Synthase-1.
J. Chem. Inf. Model.
Shuo Zhou, Ziyuan Zhou, Kai Ding, Yaxia Yuan, Fang Zheng, Chang-Guo Zhan
2014 J jnl
Application of the 4D Fingerprint Method with a Robust Scoring Function for Scaffold-Hopping and Drug Repurposing Strategies.
J. Chem. Inf. Model.
Adel Hamza, Jonathan M. Wagner, Ning-Ning Wei, Stefan Kwiatkowski, Chang-Guo Zhan, David S. Watt, Konstantin V. Korotkov
2014 J jnl
Novel Mycosin Protease MycP
J. Chem. Inf. Model.
Adel Hamza, Jonathan M. Wagner, Timothy J. Evans, Mykhaylo S. Frasinyuk, Stefan Kwiatkowski, Chang-Guo Zhan, David S. Watt, Konstantin V. Korotkov
2013 J jnl
Computational gibberellin-binding channel discovery unraveling the unexpected perception mechanism of hormone signal by gibberellin receptor.
J. Comput. Chem.
Ge-Fei Hao, Sheng-Gang Yang, Guangfu Yang, Chang-Guo Zhan
2012 J jnl
Ligand-Based Virtual Screening Approach Using a New Scoring Function.
J. Chem. Inf. Model.
Adel Hamza, Ning-Ning Wei, Chang-Guo Zhan
2012 J jnl
Modeling of Pharmacokinetics of Cocaine in Human Reveals the Feasibility for Development of Enzyme Therapies for Drugs of Abuse.
PLoS Comput. Biol.
Fang Zheng, Chang-Guo Zhan
2010 J jnl
Computational determination of fundamental pathway and activation barriers for acetohydroxyacid synthase-catalyzed condensation reactions of alpha-keto acids.
J. Comput. Chem.
Ying Xiong, Junjun Liu, Guangfu Yang, Chang-Guo Zhan
2009 J jnl
Computational Simulations of the Interactions between Acetyl-Coenzyme-A Carboxylase and Clodinafop: Resistance Mechanism Due to Active and Nonactive Site Mutations.
J. Chem. Inf. Model.
Xiao-Lei Zhu, Ge-Fei Hao, Chang-Guo Zhan, Guangfu Yang
2008 J jnl
Combined 3D-QSAR Modeling and Molecular Docking Study on Indolinone Derivatives as Inhibitors of 3-Phosphoinositide-Dependent Protein Kinase-1.
J. Chem. Inf. Model.
Mohamed Diwan M. AbdulHameed, Adel Hamza, Junjun Liu, Chang-Guo Zhan
2008 J jnl
Dynamic structures of phosphodiesterase-5 active site by combined molecular dynamics simulations and hybrid quantum mechanical/molecular mechanical calculations.
J. Comput. Chem.
Ying Xiong, Hai-Ting Lu, Chang-Guo Zhan
2008 J jnl
Human Microsomal Prostaglandin E Synthase-1 (mPGES-1) Binding with Inhibitors and the Quantitative Structure-Activity Correlation.
J. Chem. Inf. Model.
Mohamed Diwan M. AbdulHameed, Adel Hamza, Junjun Liu, Xiaoqin Huang, Chang-Guo Zhan
2008 J jnl
Rational design of an enzyme mutant for anti-cocaine therapeutics.
J. Comput. Aided Mol. Des.
Fang Zheng, Chang-Guo Zhan
2005 J jnl
First-principle studies of intermolecular and intramolecular catalysis of protonated cocaine.
J. Comput. Chem.
Chang-Guo Zhan, Shi-Xian Deng, Jaime G. Skiba, Beth A. Hayes, Sarah M. Tschampel, George C. Shields, Donald W. Landry
2004 J jnl
Quantitative Structure-Activity Relationship for Cyclic Imide Derivatives of Protoporphyrinogen Oxidase Inhibitors: A Study of Quantum Chemical Descriptors from Density Functional Theory.
J. Chem. Inf. Model.
Jian Wan, Li Zhang, Guangfu Yang, Chang-Guo Zhan
2003 J jnl
Coordination number of zinc ions in the phosphotriesterase active site by molecular dynamics and quantum mechanics.
J. Comput. Chem.
Jaroslav Koca, Chang-Guo Zhan, Robert C. Rittenhouse, Rick L. Ornstein