Tingjun Hou

发表

Drug-likeness analysis of traditional Chinese medicines: 1. property distributions of drug-like compounds, non-drug-like compounds and natural compounds from traditional Chinese medicines

Qian Li, Tingjun Hou, Youyong Li, 2012, Journal of Cheminformatics.

The influence of defects on Mo-doped TiO2 by first-principles studies.

Youyong Li, T. Hou, Xuhui Sun, 2012, Chemphyschem : a European journal of chemical physics and physical chemistry.

Advances in the development of Rho-associated protein kinase (ROCK) inhibitors.

Youyong Li, T. Hou, Huidong Yu, 2013, Drug discovery today.

Drug-likeness analysis of traditional Chinese medicines: prediction of drug-likeness using machine learning approaches.

Tingjun Hou, Youyong Li, Sheng Tian, 2012, Molecular pharmaceutics.

Molecular principle of the cyclin-dependent kinase selectivity of 4-(thiazol-5-yl)-2-(phenylamino) pyrimidine-5-carbonitrile derivatives revealed by molecular modeling studies.

Dan Li, Peichen Pan, Huiyong Sun, 2016, Physical chemistry chemical physics : PCCP.

Current developments of macrophage migration inhibitory factor (MIF) inhibitors.

Huiyong Sun, Sheng Tian, Xuechu Zhen, 2013, Drug discovery today.

Exploring the prominent performance of CX-4945 derivatives as protein kinase CK2 inhibitors by a combined computational study.

Youyong Li, T. Hou, P. Pan, 2014, Molecular bioSystems.

Molecular Principle of Topotecan Resistance by Topoisomerase I Mutations through Molecular Modeling Approaches

Tingjun Hou, Peichen Pan, Huiyong Sun, 2013, J. Chem. Inf. Model..

ADMET evaluation in drug discovery. 12. Development of binary classification models for prediction of hERG potassium channel blockage.

Youyong Li, T. Hou, Sichao Wang, 2012, Molecular pharmaceutics.

Modeling Compound-Target Interaction Network of Traditional Chinese Medicines for Type II Diabetes Mellitus: Insight for Polypharmacology and Drug Design

Qian Zhang, Tingjun Hou, Youyong Li, 2013, J. Chem. Inf. Model..

P-loop Conformation Governed Crizotinib Resistance in G2032R-Mutated ROS1 Tyrosine Kinase: Clues from Free Energy Landscape

Tingjun Hou, Huiyong Sun, Youyong Li, 2014, PLoS Comput. Biol..

The flexibility of P-glycoprotein for its poly-specific drug binding from molecular dynamics simulations

Zhiwei Feng, Youyong Li, Zhiwei Feng, 2013, Journal of biomolecular structure & dynamics.

Computational models for predicting substrates or inhibitors of P-glycoprotein.

Lei Chen, Youyong Li, T. Hou, 2012, Drug discovery today.

ADME evaluation in drug discovery. 10. Predictions of P-glycoprotein inhibitors using recursive partitioning and naive Bayesian classification techniques.

Lei Chen, Youyong Li, Qing Zhao, 2011, Molecular pharmaceutics.

Directly Binding Rather than Induced-Fit Dominated Binding Affinity Difference in (S)- and (R)-Crizotinib Bound MTH1.

Dan Li, Huiyong Sun, Pengcheng Chen, 2016, Journal of chemical theory and computation.

Discovery and optimization of triazine derivatives as ROCK1 inhibitors: molecular docking, molecular dynamics simulations and free energy calculations.

Youyong Li, T. Hou, Liling Zhang, 2013, Molecular bioSystems.

Assessing the performance of MM/PBSA and MM/GBSA methods. 4. Accuracies of MM/PBSA and MM/GBSA methodologies evaluated by various simulation protocols using PDBbind data set.

Youyong Li, T. Hou, Huiyong Sun, 2014, Physical chemistry chemical physics : PCCP.

Computational Simulation of Inorganic Nanoparticle Drug Delivery Systems at the Molecular Level

Youyong Li, T. Hou, Xiaotian Sun, 2015 .

Theoretical Studies on the Susceptibility of Oseltamivir against Variants of 2009 A/H1N1 Influenza Neuraminidase

Lin Li, Tingjun Hou, Youyong Li, 2012, J. Chem. Inf. Model..

Studies on the Interactions between β2 Adrenergic Receptor and Gs Protein by Molecular Dynamics Simulations

Tingjun Hou, Youyong Li, Zhiwei Feng, 2012, J. Chem. Inf. Model..

Adsorption of metal adatom on nanographene: Computational investigations

Shui-Tong Lee, Youyong Li, Huilong Dong, 2015 .

Structural basis of the interactions between CXCR4 and CXCL12/SDF-1 revealed by theoretical approaches.

Dan Li, Huiyong Sun, Youyong Li, 2013, Molecular bioSystems.

Morphology and Performance of Polymer Solar Cell Characterized by DPD Simulation and Graph Theory

Shui-Tong Lee, Youyong Li, Jianxin Tang, 2015, Scientific Reports.

Two-dimensional germanium monochalcogenide photocatalyst for water splitting under ultraviolet, visible to near-infrared light.

Youyong Li, Huilong Dong, Yujin Ji, 2017, Nanoscale.

Janus Structures of Transition Metal Dichalcogenides as the Heterojunction Photocatalysts for Water Splitting

Shui-Tong Lee, Youyong Li, Yujin Ji, 2018 .

The adsorption, diffusion and capacity of lithium on novel boron-doped graphene nanoribbon: A density functional theory study

Youyong Li, Huilong Dong, Yujin Ji, 2019, Applied Surface Science.

Stable and metallic borophene nanoribbons from first-principles calculations

Youyong Li, Yunxia Liu, Haiping Lin, 2016 .

Semiconducting Graphene on Silicon from First-Principles Calculations.

Shui-Tong Lee, Youyong Li, T. Hou, 2015, ACS nano.

Heptazine-based graphitic carbon nitride as an effective hydrogen purification membrane

Youyong Li, T. Hou, Liling Zhang, 2016 .

Two-Dimensional MnO2 as a Better Cathode Material for Lithium Ion Batteries

Youyong Li, Shuo Deng, Lu Wang, 2015 .

Assessing the performance of MM/PBSA and MM/GBSA methods. 3. The impact of force fields and ligand charge models.

Youyong Li, T. Hou, Junmei Wang, 2013, The journal of physical chemistry. B.

Lithium intercalation and diffusion in TiO2 nanotubes: a first-principles investigation.

Youyong Li, Zhenyu Guo, Xiaohong Zhang, 2016, Physical chemistry chemical physics : PCCP.

SiC7 siligraphene: a novel donor material with extraordinary sunlight absorption.

Shui-Tong Lee, Youyong Li, T. Hou, 2016, Nanoscale.

Fast Energy Relaxation by Trap States Decreases Electron Mobility in TiO2 Nanotubes: Time-Domain Ab Initio Analysis.

Shui-Tong Lee, Youyong Li, O. Prezhdo, 2014, The journal of physical chemistry letters.

Structural stability and O2 dissociation on nitrogen-doped graphene with transition metal atoms embedded: A first-principles study

Youyong Li, Mingye Yang, Lu Wang, 2015 .

Monolayer graphitic germanium carbide (g-GeC): the promising cathode catalyst for fuel cell and lithium–oxygen battery applications

Youyong Li, Huilong Dong, Yujin Ji, 2018 .

Atomistic Origins of Surface Defects in CH3NH3PbBr3 Perovskite and Their Electronic Structures.

Shui-Tong Lee, Youyong Li, Yunxia Liu, 2017, ACS nano.

Induce magnetism into silicene by embedding transition-metal atoms

Youyong Li, Xiaotian Sun, Haiping Lin, 2015 .

Influence of Doping Effect on Zinc Oxide by First-Principles Studies

Shui-Tong Lee, Youyong Li, T. Hou, 2011 .

Characterising the morphology and efficiency of polymer solar cell by experiments and simulations

Youyong Li, Xiaojuan Xu, Yujin Ji, 2016 .

Potential Application of Novel Boron-Doped Graphene Nanoribbon as Oxygen Reduction Reaction Catalyst

Youyong Li, Liling Zhang, Huilong Dong, 2016 .

ADMET evaluation in drug discovery. 13. Development of in silico prediction models for P-glycoprotein substrates.

Dan Li, Huiyong Sun, Sheng Tian, 2014, Molecular pharmaceutics.

Characterizing the Morphology and Efficiency of Organic Solar Cells by Multiscale Simulations

Youyong Li, Xiaojuan Xu, Yujin Ji, 2021 .

Recent developments of in silico predictions of oral bioavailability.

Huidong Yu, Jingyu Zhu, Junmei Wang, 2011, Combinatorial chemistry & high throughput screening.

ADME evaluation in drug discovery. 9. Prediction of oral bioavailability in humans based on molecular properties and structural fingerprints.

Sheng Tian, Jian Zhang, Junmei Wang, 2011, Molecular pharmaceutics.

Mechanism of graphene oxide as an enzyme inhibitor from molecular dynamics simulations.

Zhiwei Feng, Xiaotian Sun, Youyong Li, 2014, ACS applied materials & interfaces.

Ab initio phonon‐coupled nonadiabatic relaxation dynamics of [Au25(SH)18]− clusters

Youyong Li, T. Hou, O. Prezhdo, 2016 .

Structure-based drug design for dopamine D3 receptor.

Youyong Li, T. Hou, Zhiwei Feng, 2012, Combinatorial chemistry & high throughput screening.

Selectivity and activation of dopamine D3R from molecular dynamics

Zhiwei Feng, Youyong Li, Zhiwei Feng, 2012, Journal of Molecular Modeling.

Absorption, Distribution, Metabolism, Excretion, and Toxicity Evaluation in Drug Discovery. 14. Prediction of Human Pregnane X Receptor Activators by Using Naive Bayesian Classification Technique.

Dan Li, Sheng Tian, Huidong Yu, 2015, Chemical research in toxicology.

Fullerene derivatives act as inhibitors of leukocyte common antigen based on molecular dynamics simulations

Youyong Li, T. Hou, Huiyong Sun, 2018, RSC advances.

Aggregated Single-Walled Carbon Nanotubes Absorb and Deform Dopamine-Related Proteins Based on Molecular Dynamics Simulations.

Sui‐Dong Wang, Youyong Li, Huiyong Sun, 2017, ACS applied materials & interfaces.

New Ti-decorated B40 fullerene as a promising hydrogen storage material

Shui-Tong Lee, Youyong Li, Huilong Dong, 2015, Scientific Reports.

ADMET Evaluation in Drug Discovery. 11. PharmacoKinetics Knowledge Base (PKKB): A Comprehensive Database of Pharmacokinetic and Toxic Properties for Drugs

Tingjun Hou, Youyong Li, Junmei Wang, 2012, J. Chem. Inf. Model..

A rule-based algorithm for automatic bond type perception

Qian Zhang, Tingjun Hou, Youyong Li, 2012, Journal of Cheminformatics.

Development and Evaluation of an Integrated Virtual Screening Strategy by Combining Molecular Docking and Pharmacophore Searching Based on Multiple Protein Structures

Tingjun Hou, Peichen Pan, Huiyong Sun, 2013, J. Chem. Inf. Model..

Unidirectional peristaltic movement in multisite drug binding pockets of AcrB from molecular dynamics simulations.

Youyong Li, T. Hou, Zhiwei Feng, 2012, Molecular bioSystems.

MoS2 supported single platinum atoms and their superior catalytic activity for CO oxidation: a density functional theory study

Youyong Li, T. Hou, Haiping Lin, 2015 .

Theoretical investigations on novel SiC5 siligraphene as gas sensor for air pollutants

Youyong Li, T. Hou, Liujiang Zhou, 2017 .

The localization and adsorption of benzene and propylene in ITQ-1 zeolite: grand canonical Monte Carlo simulations

Youyong Li, Lili Zhu, Tingjun Hou, 2001 .

Assessing an Ensemble Docking-Based Virtual Screening Strategy for Kinase Targets by Considering Protein Flexibility

Tingjun Hou, Peichen Pan, Huiyong Sun, 2014, J. Chem. Inf. Model..

The competitive binding between inhibitors and substrates of HCV NS3/4A protease: a general mechanism of drug resistance.

Youyong Li, T. Hou, Huiyong Sun, 2014, Antiviral research.

First-Principles Study on Migration and Coalescence of Point Defects in Monolayer Graphene

Shui-Tong Lee, Youyong Li, K. Chan, 2013 .

Docking and MD study of histamine H4R based on the crystal structure of H1R.

Youyong Li, T. Hou, Zhiwei Feng, 2013, Journal of molecular graphics & modelling.

Theoretical investigations on SiC2 siligraphene as promising metal-free catalyst for oxygen reduction reaction

Shui-Tong Lee, Youyong Li, Huilong Dong, 2015 .

First-principles study of doping effect on the phase transition of zinc oxide with transition metal doped

Shui-Tong Lee, Youyong Li, Yanfei Zhao, 2012 .

Monolayer group IVA monochalcogenides as potential and efficient catalysts for the oxygen reduction reaction from first-principles calculations

Youyong Li, Huilong Dong, Yujin Ji, 2017 .

The Selective Interaction between Silica Nanoparticles and Enzymes from Molecular Dynamics Simulations

Youyong Li, Liling Zhang, Xiaotian Sun, 2014, PloS one.

B40 fullerene: An efficient material for CO2 capture, storage and separation

Shui-Tong Lee, Youyong Li, Huilong Dong, 2015 .

Structure-based development of antagonists for chemokine receptor CXCR4.

Youyong Li, T. Hou, Zhiwei Feng, 2013, Current computer-aided drug design.

Band gap modulation of Si-C binary core/shell nanowires by composition and ratio

Shui-Tong Lee, Youyong Li, Huilong Dong, 2015, Nanotechnology.

The structures and properties of Si/SiO2 core/shell quantum dots studied by density-functional tight-binding calculations

Shui-Tong Lee, Youyong Li, Huilong Dong, 2013 .

Effective band gap reduction of titanium oxide semiconductors by codoping from first-principles calculations

Shui-Tong Lee, Youyong Li, T. Hou, 2013 .

B40 fullerene as a highly sensitive molecular device for NH3 detection at low bias: a first-principles study

Youyong Li, T. Hou, Huilong Dong, 2016, Nanotechnology.

DFT study of cobalt porphyrin complex for living radical polymerization of olefins

Youyong Li, T. Hou, Huilong Dong, 2012 .

Molybdenum disulfide as a highly efficient adsorbent for non-polar gases.

Youyong Li, Xiaotian Sun, Lu Wang, 2015, Physical chemistry chemical physics : PCCP.

Discovery of Novel and Selective Adenosine A2A Receptor Antagonists for Treating Parkinson's Disease through Comparative Structure-Based Virtual Screening

Youyong Li, T. Hou, Xuechu Zhen, 2017, J. Chem. Inf. Model..

Insights into susceptibility of antiviral drugs against the E119G mutant of 2009 influenza A (H1N1) neuraminidase by molecular dynamics simulations and free energy calculations.

Lin Li, Dan Li, Peichen Pan, 2013, Antiviral research.

Transport of nucleosides in the vcCNT facilitated by sodium gradients from molecular dynamics simulations.

Youyong Li, T. Hou, Zhiwei Feng, 2013, Molecular bioSystems.

Atomistic structures and phase transition of In2Se3 nanowires studied by DFT calculations and synchrotron radiation X-ray diffraction

Youyong Li, Xuhui Sun, Xiaohui Yu, 2013 .

Controlling of the electronic properties of WS2 and graphene oxide heterostructures from first-principles calculations

Youyong Li, Mingye Yang, Lu Wang, 2017 .

MORT: a powerful foundational library for computational biology and CADD

Qian Zhang, Tingjun Hou, Youyong Li, 2014, Journal of Cheminformatics.

Two-dimensional siligraphenes as cathode catalysts for nonaqueous lithium-oxygen batteries

Youyong Li, Huilong Dong, Yujin Ji, 2018 .

Computational simulation of drug delivery at molecular level.

Youyong Li, Tingjun Hou, Youyong Li, 2010, Current medicinal chemistry.

Improving the alkaline stability of imidazolium cations by substitution.

Shui-Tong Lee, Youyong Li, F. Yan, 2014, Chemphyschem : a European journal of chemical physics and physical chemistry.

Platelet Aggregation Pathway Network-Based Approach for Evaluating Compounds Efficacy

Tingjun Hou, Youyong Li, Lirong Chen, 2013, Evidence-based complementary and alternative medicine : eCAM.

Origin of the catalytic activity of phosphorus doped MoS2 for oxygen reduction reaction (ORR) in alkaline solution: a theoretical study

Youyong Li, Huilong Dong, Yujin Ji, 2018, Scientific Reports.

Exploring resistance mechanisms of HCV NS3/4A protease mutations to MK5172: insight from molecular dynamics simulations and free energy calculations.

Youyong Li, T. Hou, Huiyong Sun, 2015, Molecular bioSystems.

Accelerated Conformational Entropy Calculations Using Graphic Processing Units

Qian Zhang, Tingjun Hou, Youyong Li, 2013, J. Chem. Inf. Model..

Monolayer germanium monochalcogenides (GeS/GeSe) as cathode catalysts in nonaqueous Li-O2 batteries.

Youyong Li, Huilong Dong, Yujin Ji, 2017, Physical chemistry chemical physics : PCCP.

A novel metal-free two-dimensional material for photocatalytic water splitting – phosphorus nitride (γ-PN)

Youyong Li, X. Tan, Huilong Dong, 2017 .

Semiconducting Graphene on Silicon from First-Principles Calculations.

Shui-Tong Lee, Youyong Li, Yanfei Zhao, 2015, ACS nano.

Optimal parameters for morphology of bulk heterojunction solar cells from simulations

Youyong Li, Tingjun Hou, Junwei Xue, 2012 .

Assessing the performance of MM/PBSA and MM/GBSA methods. 4. Accuracies of MM/PBSA and MM/GBSA methodologies evaluated by various simulation protocols using PDBbind data set.

Youyong Li, Huiyong Sun, Sheng Tian, 2014, Physical chemistry chemical physics : PCCP.

two-dimensional material for photocatalytic water splitting – phosphorus nitride ( g-PN ) †

Youyong Li, X. Tan, Huilong Dong, 2017 .

Assessing the performance of MM/PBSA and MM/GBSA methods. 3. The impact of force fields and ligand charge models.

Youyong Li, Junmei Wang, Huiyong Sun, 2013, The journal of physical chemistry. B.

Structural stability and band gap tunability of single-side hydrogenated graphene from first-principles calculations

Youyong Li, Xiaotian Sun, Lu Wang, 2015 .

Fast Energy Relaxation by Trap States Decreases Electron Mobility in TiO2 Nanotubes: Time-Domain Ab Initio Analysis.

Shui-Tong Lee, Youyong Li, O. Prezhdo, 2014, The journal of physical chemistry letters.

Understanding microscopic binding of macrophage migration inhibitory factor with phenolic hydrazones by molecular docking, molecular dynamics simulations and free energy calculations.

Lin Li, Shunye Zhou, Youyong Li, 2012, Molecular bioSystems.

Theoretical study on the interaction of pyrrolopyrimidine derivatives as LIMK2 inhibitors: insight into structure-based inhibitor design.

Youyong Li, T. Hou, Dan Li, 2013, Molecular bioSystems.

The mechanism of proton translocation in respiratory complex I from molecular dynamics

Youyong Li, Liling Zhang, Zhiwei Feng, 2015, Journal of receptor and signal transduction research.

Drug-likeness analysis of traditional Chinese medicines: 2. Characterization of scaffold architectures for drug-like compounds, non-drug-like compounds, and natural compounds from traditional Chinese medicines

Lei Chen, Lei Xu, Tingjun Hou, 2013, Journal of Cheminformatics.

Concerted Movement in pH-Dependent Gating of FocA from Molecular Dynamics Simulations

Tingjun Hou, Youyong Li, Zhiwei Feng, 2012, J. Chem. Inf. Model..