X. Yao

X. Yao, Xiaoyan Liu, Haixia Zhang, 2016, Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology.

Co-sensitization of Dithiafulvenyl-Phenothiazine Based Organic Dyes with N719 for Efficient Dye-Sensitized Solar Cells

X. Yao, Yan Wang, Zhongquan Wan, 2016 .

Modeling a New Water Channel That Allows SET9 to Dimethylate p53

Qifeng Bai, X. Yao, F. Wang, 2011, PLoS ONE.

Simple molecular structure but high efficiency: Achieving over 9% efficiency in dye-sensitized solar cells using simple triphenylamine sensitizer

X. Yao, Zhongquan Wan, Chunyang Jia, 2021 .

SMART v1.0: A Database for Small Molecules with Functional Implications in Plants

X. Yao, Beilei Lei, Minggui Song, 2021, Interdisciplinary sciences, computational life sciences.

How Does Agonist and Antagonist Binding Lead to Different Conformational Ensemble Equilibria of the κ-Opioid Receptor: Insight from Long-Time Gaussian Accelerated Molecular Dynamics Simulation.

Danfeng Shi, Xiaoli An, Qifeng Bai, 2018, ACS chemical neuroscience.

Molecular mechanism of the inhibition and remodeling of human islet amyloid polypeptide (hIAPP(1-37)) oligomer by resveratrol from molecular dynamics simulation.

Huanxiang Liu, X. Yao, Qianqian Wang, 2015, The journal of physical chemistry. B.

Binding Performance of Human Intravenous Immunoglobulin and 20(S)-7-Ethylcamptothecin

X. Yao, Yingying Li, H. Qi, 2018, Molecules.

Interaction of intravenous immunoglobulin and three 20(S)-camptothecin analogs: maintaining higher circulatory levels of the biologically active species

X. Yao, Kejun Zhang, Yingying Li, 2017, Medicinal Chemistry Research.

Structure‐based quantitative structure‐activity relationship studies of checkpoint kinase 1 inhibitors

Jing Lu, Juan Du, Huanxiang Liu, 2010, J. Comput. Chem..

Understanding the effect of drug-resistant mutations of HIV-1 intasome on raltegravir action through molecular modeling study.

Huanxiang Liu, Xiaojun Yao, Huanxiang Liu, 2012, Molecular bioSystems.

In silico identification of the potential drug resistance sites over 2009 influenza A (H1N1) virus neuraminidase.

Huanxiang Liu, Xiaojun Yao, Huanxiang Liu, 2010, Molecular pharmaceutics.

Theoretical Studies on Selectivity of HPK1/JAK1 Inhibitors by Molecular Dynamics Simulations and Free Energy Calculations

X. Yao, Chunchao Tang, Yiting Pan, 2023, International journal of molecular sciences.

Enhanced photocatalytic properties of titania-graphene nanocomposites: a density functional theory study.

W. Geng, Huanxiang Liu, X. Yao, 2013, Physical chemistry chemical physics : PCCP.

Discovery of potential Toxoplasma gondii CDPK1 inhibitors with new scaffolds based on the combination of QSAR and scaffold‐hopping method with in vitro validation

Yafei Tian, Xiaojun Yao, Pengyi Zhang, 2020, Chemical biology & drug design.

The folding mechanism and key metastable state identification of the PrP127-147 monomer studied by molecular dynamics simulations and Markov state model analysis.

Shuangyan Zhou, Huanxiang Liu, X. Yao, 2017, Physical chemistry chemical physics : PCCP.

Investigation of allosteric modulation mechanism of metabotropic glutamate receptor 1 by molecular dynamics simulations, free energy and weak interaction analysis

Qifeng Bai, X. Yao, 2016, Scientific Reports.

Search for β2 Adrenergic Receptor Ligands by Virtual Screening via Grid Computing and Investigation of Binding Modes by Docking and Molecular Dynamics Simulations

Yang Zhang, Qifeng Bai, Xiaojun Yao, 2014, PloS one.

Introducing block design in graph neural networks for molecular properties prediction

Huanxiang Liu, Xiaojun Yao, Pengyong Li, 2021 .

Prediction of nematic transition temperatures in thermotropic liquid crystals by a heuristic method

B. Fan, Huanxiang Liu, X. Yao, 2007 .

Molecular mechanism of HIV‐1 integrase–vDNA interactions and strand transfer inhibitor action: A molecular modeling perspective

Weiwei Xue, Huanxiang Liu, Xiaojun Yao, 2012, J. Comput. Chem..

Significant improvement of phenothiazine organic dye-sensitized solar cell performance using dithiafulvenyl unit as additional donor

X. Yao, Yan Wang, Zhongquan Wan, 2015 .

pH-Induced Misfolding Mechanism of Prion Protein: Insights from Microsecond-Accelerated Molecular Dynamics Simulations.

Danfeng Shi, Shuangyan Zhou, Huanxiang Liu, 2019, ACS chemical neuroscience.

Stabilities and structures of islet amyloid polypeptide (IAPP22-28) oligomers: from dimer to 16-mer.

Huanxiang Liu, X. Yao, Lulu Ning, 2014, Biochimica et biophysica acta.

Computational studies on horseshoe shape pocket of human orexin receptor type 2 and boat conformation of suvorexant by molecular dynamics simulations

Danfeng Shi, Qifeng Bai, Huanxiang Liu, 2018, Chemical biology & drug design.

3D-QSAR and molecular docking studies of selective agonists for the thyroid hormone receptor beta.

Huanxiang Liu, Xiaojun Yao, Huanxiang Liu, 2008, Journal of molecular graphics & modelling.

Exploring the Influence of EGCG on the β-Sheet-Rich Oligomers of Human Islet Amyloid Polypeptide (hIAPP1–37) and Identifying Its Possible Binding Sites from Molecular Dynamics Simulation

Huanxiang Liu, X. Yao, Qianqian Wang, 2014, PloS one.

Prediction of log kw of disubstituted benzene derivatives in reversed-phase high-performance liquid chromatography using multiple linear regression and radial basis function neural network

Xiaoyun Zhang, Mancang Liu, Zhide Hu, 2002 .

Extraction, separation and quantitative structure-retention relationship modeling of essential oils in three herbs.

Huanxiang Liu, X. Yao, Lili Xi, 2010, Journal of separation science.

A new two-dimensional semiconducting carbon allotrope with direct band gap: a first-principles prediction

Zhitong Bing, Huanxiang Liu, X. Yao, 2020, Journal of physics. Condensed matter : an Institute of Physics journal.

Prediction of the Antioxidant Response Elements' Response of Compound by Deep Learning

Cunlu Xu, Ding Hong, Xiaojun Yao, 2019, Front. Chem..

Influence of Interface Structure on the Properties of ZnO/Graphene Composites: A Theoretical Study by Density Functional Theory Calculations

W. Geng, Huanxiang Liu, X. Yao, 2013 .

Experimental and Theoretical Insights into the Inhibition Mechanism of Prion Fibrillation by Resveratrol and its Derivatives.

Xiaoli An, Qifeng Bai, Shuangyan Zhou, 2017, ACS Chemical Neuroscience.

QSPR Study on the Melting Points of a Diverse Set of Potential Ionic Liquids by Projection Pursuit Regression

Mancang Liu, Huanxiang Liu, Xiaojun Yao, 2009 .

QSAR and classification study of 1,4-dihydropyridine calcium channel antagonists based on least squares support vector machines.

J P Doucet, Ruisheng Zhang, Mancang Liu, 2005, Molecular pharmaceutics.

The Evolution of HLA‐B*3501 Binding Affinity to Variable Immunodominant NP418‐426 Peptides from 1918 to 2009 Pandemic Influenza A Virus: A Molecular Dynamics Simulation and Free Energy Calculation Study

Huanxiang Liu, X. Yao, Xiaoting Wang, 2012, Chemical biology & drug design.

Disclosing the Template-Induced Misfolding Mechanism of Tau Protein by Studying the Dissociation of the Boundary Chain from the Formed Tau Fibril Based on a Steered Molecular Dynamics Simulation.

Xiaoli An, Shuangyan Zhou, Huanxiang Liu, 2019, ACS chemical neuroscience.

Prediction of surface tension for common compounds based on novel methods using heuristic method and support vector machine.

Zhide Hu, Huanxiang Liu, Xiaojun Yao, 2007, Talanta.

Stabilities and structures of islet amyloid polypeptide (IAPP22-28) oligomers: from dimer to 16-mer.

Huanxiang Liu, X. Yao, Lulu Ning, 2014, Biochimica et biophysica acta.

Molecular mechanism of the inhibition and remodeling of human islet amyloid polypeptide (hIAPP(1-37)) oligomer by resveratrol from molecular dynamics simulation.

Huanxiang Liu, X. Yao, Qianqian Wang, 2015, The journal of physical chemistry. B.

Computational insights into the inhibition and destabilization of morin on the oligomer of full-length human islet amyloid polypeptide.

Zhide Hu, Shuangyan Zhou, Huanxiang Liu, 2015, Physical chemistry chemical physics : PCCP.

Molecular mechanism of the enhanced virulence of 2009 pandemic Influenza A (H1N1) virus from D222G mutation in the hemagglutinin: a molecular modeling study

Huanxiang Liu, X. Yao, Xiaoting Wang, 2012, Journal of Molecular Modeling.

The molecular mechanism of pH‐regulating C3d‐CR2 interactions: Insights from molecular dynamics simulation

Huanxiang Liu, X. Yao, Jiaqi Tian, 2019, Chemical biology & drug design.

Steroids-specific target library for steroids target prediction

Zheng Liu, Beilei Lei, Xiaoxue Dang, 2018, Steroids.

A Strategy To Boost the Efficiency of Rhodanine Electron Acceptor for Organic Dye: From Nonconjugation to Conjugation.

X. Yao, Yan Wang, Zhongquan Wan, 2017, ACS applied materials & interfaces.

The in silico identification of human bile salt export pump (ABCB11) inhibitors associated with cholestatic drug-induced liver injury.

Huanxiang Liu, X. Yao, Lili Xi, 2017, Molecular bioSystems.

In Silico Identification of Protein S-Palmitoylation Sites and Their Involvement in Human Inherited Disease

Huanxiang Liu, X. Yao, Jiazhong Li, 2015, J. Chem. Inf. Model..

A Novel Strategy of Structural Similarity Based Consensus Modeling

X. Yao, Jiazhong Li, Beilei Lei, 2013, Molecular informatics.

Yuzong Chen, X. Yao, Weiwei Xue, 2018, ACS chemical neuroscience.

Computational identification of the binding mechanism of a triple reuptake inhibitor amitifadine for the treatment of major depressive disorder.

Yuzong Chen, X. Yao, Weiwei Xue, 2018, Physical chemistry chemical physics : PCCP.

Effects of the electric field on the properties of ZnO-graphene composites: a density functional theory study.

W. Geng, Huanxiang Liu, X. Yao, 2014, Physical chemistry chemical physics : PCCP.

Accurate Prediction of Aquatic Toxicity of Aromatic Compounds Based on Genetic Algorithm and Least Squares Support Vector Machines

Huanxiang Liu, Xiaojun Yao, Jiazhong Li, 2008 .

A new chiral 2-(ethylthio)-thiazolone analogue shows strong antitumor activities by inducing cancer cell apoptosis and inhibiting angiogenesis

X. Yao, Xiaodong Liu, Rui Wang, 2012, Anti-cancer drugs.

A combined molecular modeling study on a series of pyrazole/isoxazole based human Hsp90α inhibitors

Huanxiang Liu, X. Yao, Ying Yang, 2011, Journal of Molecular Modeling.

Study of the interaction of aglycon of daunorubicin with human serum albumin by spectroscopy and modeling.

X. Yao, Beilei Lei, F. Cui, 2008, Macromolecular bioscience.

Binding studies of phloridzin with human serum albumin and its effect on the conformation of protein.

X. Yao, Yuanyuan Yue, Jianming Liu, 2011, Journal of pharmaceutical and biomedical analysis.

A novel method for protein‐ligand binding affinity prediction and the related descriptors exploration

Huanxiang Liu, X. Yao, Jiazhong Li, 2009, J. Comput. Chem..

Exploring the Molecular Mechanism of Cross-Resistance to HIV-1 Integrase Strand Transfer Inhibitors by Molecular Dynamics Simulation and Residue Interaction Network Analysis

Huanxiang Liu, X. Yao, Lulu Ning, 2013, J. Chem. Inf. Model..

Global and local prediction of protein folding rates based on sequence autocorrelation information.

Huanxiang Liu, X. Yao, Jiazhong Li, 2010, Journal of theoretical biology.

Molecular Dynamics Simulation, Free Energy Calculation and Structure-Based 3D-QSAR Studies of B-RAF Kinase Inhibitors

Jin Qin, Huanxiang Liu, X. Yao, 2011, J. Chem. Inf. Model..