Huanxiang Liu

发表

Computational Insight Into the Small Molecule Intervening PD-L1 Dimerization and the Potential Structure-Activity Relationship

Danfeng Shi, Xiaoli An, Qifeng Bai, 2019, Front. Chem..

Quantitative structure–activity relationship study of acyl ureas as inhibitors of human liver glycogen phosphorylase using least squares support vector machines

Zhide Hu, B. Fan, Huanxiang Liu, 2007 .

Discovery of small molecules binding to the normal conformation of prion by combining virtual screening and multiple biological activity evaluation methods

Yan Zhang, Wei Wei, Lanlan Li, 2017, Journal of Computer-Aided Molecular Design.

Understanding the molecular basis of MK2-p38α signaling complex assembly: insights into protein-protein interaction by molecular dynamics and free energy studies.

Huanxiang Liu, X. Yao, Ying Yang, 2012, Molecular bioSystems.

Understanding the recognition mechanisms of Zα domain of human editing enzyme ADAR1 (hZαADAR1) and various Z-DNAs from molecular dynamics simulation

Huanxiang Liu, X. Yao, Lanlan Li, 2014, Journal of Molecular Modeling.

Global, local and novel consensus quantitative structure-activity relationship studies of 4-(Phenylaminomethylene) isoquinoline-1, 3 (2H, 4H)-diones as potent inhibitors of the cyclin-dependent kinase 4.

Huanxiang Liu, Xiaojun Yao, Jiazhong Li, 2009, Analytica chimica acta.

Computational study on the interaction between CCR5 and HIV-1 entry inhibitor maraviroc: insight from accelerated molecular dynamics simulation and free energy calculation.

Qifeng Bai, Huanxiang Liu, X. Yao, 2014, Physical chemistry chemical physics : PCCP.

Revealing inhibition difference between PFI-2 enantiomers against SETD7 by molecular dynamics simulations, binding free energy calculations and unbinding pathway analysis

Danfeng Shi, Huanxiang Liu, X. Yao, 2017, Scientific Reports.

The accurate QSPR models for the prediction of nonionic surfactant cloud point.

Zhide Hu, B. Fan, Huanxiang Liu, 2006, Journal of colloid and interface science.

Accurate quantitative structure-property relationship model to predict the solubility of C60 in various solvents based on a novel approach using a least-squares support vector machine.

Zhide Hu, B. Fan, Huanxiang Liu, 2005, The journal of physical chemistry. B.

Accurate prediction of the burial status of transmembrane residues of α-helix membrane protein by incorporating the structural and physicochemical features

Huanxiang Liu, X. Yao, Lili Xi, 2011, Amino Acids.

In Silico Prediction of Inhibition Activity of Pyrazine–Pyridine Biheteroaryls as VEGFR‐2 Inhibitors Based on Least Squares Support Vector Machines

Jin Qin, Zhide Hu, Huanxiang Liu, 2008 .

Quantitative Structure-Activity Relationship study on a series of novel ligands binding to central benzodiazepine receptor by using the combination of Heuristic Method and Support Vector Machines

Zhide Hu, B. Fan, Huanxiang Liu, 2007 .

Structure-activity relationship study of oxindole-based inhibitors of cyclin-dependent kinases based on least-squares support vector machines.

Zhide Hu, B. Fan, Huanxiang Liu, 2007, Analytica chimica acta.

Prediction of T-cell epitopes based on least squares support vector machines and amino acid properties.

B. Fan, Huanxiang Liu, X. Yao, 2007, Analytica chimica acta.

Classification study of skin sensitizers based on support vector machine and linear discriminant analysis.

B. Fan, Huanxiang Liu, X. Yao, 2006, Analytica chimica acta.

The accurate QSPR models to predict the bioconcentration factors of nonionic organic compounds based on the heuristic method and support vector machine.

Zhide Hu, B. Fan, Huanxiang Liu, 2006, Chemosphere.

Study of quantitative structure-mobility relationship of the peptides based on the structural descriptors and support vector machines

Zhide Hu, B. Fan, Huanxiang Liu, 2005 .

Prediction of electrophoretic mobility of substituted aromatic acids in different aqueous–alcoholic solvents by capillary zone electrophoresis based on support vector machine

Zhide Hu, B. Fan, Huanxiang Liu, 2004 .

Virtual Screening and Bioactivity Evaluation of Novel Androgen Receptor Antagonists From Anti-PCa Traditional Chinese Medicine Prescriptions

Huanxiang Liu, Jiazhong Li, Wenya Han, 2020, Frontiers in Chemistry.

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.

Computational study on the binding and unbinding mechanism of HCV NS5B with the inhibitor GS-461203 and substrate using conventional and steered molecular dynamics simulations

Huanxiang Liu, X. Yao, Yang Zhang, 2016 .

Structural Requirements of Isoquinolones as Novel Selective c‐Jun N‐terminal Kinase 1 Inhibitors: 2D and 3D QSAR Analyses

Huanxiang Liu, X. Yao, Beilei Lei, 2011, Chemical biology & drug design.

Influence of Chirality of Crizotinib on Its MTH1 Protein Inhibitory Activity: Insight from Molecular Dynamics Simulations and Binding Free Energy Calculations

Danfeng Shi, Qifeng Bai, Huanxiang Liu, 2015, PloS one.

Evaluation and QSAR modeling on multiple endpoints of estrogen activity based on different bioassays.

Paola Gramatica, Huanxiang Liu, Ester Papa, 2008, Chemosphere.

Recognition of protein folding kinetics pathways based on amino acid properties information derived from primary sequence

Huanxiang Liu, Xiaojun Yao, Yuhui Wei, 2013 .

QSAR Studies on Aminothiazole Derivatives as Aurora A Kinase Inhibitors

Huanxiang Liu, X. Yao, Lili Xi, 2010, Chemical biology & drug design.

3D-QSAR studies on the inhibitors of AP-1 and NF-kappaB mediated transcriptional activation.

Huanxiang Liu, X. Yao, Jiazhong Li, 2009, European journal of medicinal chemistry.

Molecular dynamics and free energy studies on Aurora kinase A and its mutant bound with MLN8054: insight into molecular mechanism of subtype selectivity.

Huanxiang Liu, X. Yao, Ying Yang, 2012, Molecular bioSystems.

Molecular modeling study on the resistance mechanism of HCV NS3/4A serine protease mutants R155K, A156V and D168A to TMC435.

Huanxiang Liu, Xiaojun Yao, Dabo Pan, 2012, Antiviral research.

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

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

Prediction of zanamivir efficiency over the possible 2009 Influenza A (H1N1) mutants by multiple molecular dynamics simulations and free energy calculations

Huanxiang Liu, Xiaojun Yao, Dabo Pan, 2011, Journal of molecular modeling.

Efficient glycosylation with glycosyl ortho-allylbenzoates as donors

Huanxiang Liu, Weihua Xue, Q. Peng, 2019, Tetrahedron Letters.

A catalytic Koenigs-Knorr glycosylation based on acceptor activation with In(NTf2)3

Huanxiang Liu, Weihua Xue, Haijing Liang, 2018, Tetrahedron.

Electric-field and strain-tunable electronic properties of MoS2/h-BN/graphene vertical heterostructures.

W. Geng, Huanxiang Liu, X. Yao, 2016, Physical chemistry chemical physics : PCCP.

Molecular Dynamics Studies on the Enzalutamide Resistance Mechanisms Induced by Androgen Receptor Mutations

Huanxiang Liu, Jiazhong Li, Hongli Liu, 2017, Journal of cellular biochemistry.

Molecular Dynamics Simulations Study on the Resistant Mechanism of Insects to Imidacloprid due to Y151‐S and R81T Mutations in nAChRs

Xiaoli An, Huanxiang Liu, Jiaqi Tian, 2019, Molecular informatics.

Understanding the drug resistance mechanism of hepatitis C virus NS5B to PF-00868554 due to mutations of the 423 site: a computational study.

Huanxiang Liu, Yulin Shen, N. Jin, 2014, Molecular bioSystems.

Structure‐Activity Relationship Analysis of the Thermal Stabilities of Nitroaromatic Compounds Following Different Decomposition Mechanisms

Huanxiang Liu, P. Gramatica, Jiazhong Li, 2013, Molecular informatics.

Novel approaches for retention time prediction of oligonucleotides in ion-pair reversed-phase high-performance liquid chromatography.

Huanxiang Liu, Xiaojun Yao, Jiazhong Li, 2009, Journal of chromatography. A.

In Silico Study Combining Docking and QSAR Methods on a Series of Matrix Metalloproteinase 13 Inhibitors

Huanxiang Liu, X. Yao, Jiazhong Li, 2014, Archiv der Pharmazie.

Molecular modeling study on the dynamical structural features of human smoothened receptor and binding mechanism of antagonist LY2940680 by metadynamics simulation and free energy calculation.

Qifeng Bai, Huanxiang Liu, X. Yao, 2014, Biochimica et biophysica acta.

The molecular mechanism of two coreceptor binding site antibodies X5 and 17b neutralizing HIV‐1: Insights from molecular dynamics simulation

Huanxiang Liu, X. Yao, Jiaqi Tian, 2018, Chemical biology & drug design.

Field emission properties of two-dimensional VS2–ZnO composites: A density functional theory study

W. Geng, Huanxiang Liu, X. Yao, 2016 .

Computational study on the inhibition mechanism of a cyclic peptide MaD5 to PfMATE: Insight from molecular dynamics simulation, free energy calculation and dynamical network analysis

Qifeng Bai, Huanxiang Liu, X. Yao, 2015 .

Study on adsorption behavior of volatile and semivolatile organic vapors to air-dry soils based on QSPR methods.

Zhide Hu, B. Fan, Huanxiang Liu, 2007, Environmental pollution.

Uncovering the Resistance Mechanism of Mycobacterium tuberculosis to Rifampicin Due to RNA Polymerase H451D/Y/R Mutations From Computational Perspective

Xiaoli An, Huanxiang Liu, Tong Xiao, 2019, Front. Chem..

The molecular basis of IGF-II/IGF2R recognition: a combined molecular dynamics simulation, free-energy calculation and computational alanine scanning study

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

Daidzein interaction with human serum albumin studied using optical spectroscopy and molecular modeling methods

Zhide Hu, Huanxiang Liu, X. Yao, 2007 .

Understanding the structural and energetic basis of PD-1 and monoclonal antibodies bound to PD-L1: A molecular modeling perspective.

Danfeng Shi, Shuangyan Zhou, Huanxiang Liu, 2018, Biochimica et biophysica acta. General subjects.

Computational Study on the Different Ligands Induced Conformation Change of β2 Adrenergic Receptor-Gs Protein Complex

Qifeng Bai, Huanxiang Liu, X. Yao, 2013, PloS one.

Prediction of infinite-dilution activity coefficients of organic solutes in ionic liquids using temperature-dependent quantitative structure–property relationship method

Huanxiang Liu, X. Yao, P. Gramatica, 2010 .

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.

Three-dimensional topographic index applied to the prediction of acyclic C5-C8 alkenes Kováts retention indices on polydimethylsiloxane and squalane columns.

Huanxiang Liu, X. Yao, Mancang Liu, 2007, Journal of chromatography. A.

Molecular Modeling Study on the Allosteric Inhibition Mechanism of HIV-1 Integrase by LEDGF/p75 Binding Site Inhibitors

Huanxiang Liu, X. Yao, Weiwei Xue, 2014, PloS one.

The solvent at antigen-binding site regulated C3d-CR2 interactions through the C-terminal tail of C3d at different ion strengths: insights from molecular dynamics simulation.

Huanxiang Liu, X. Yao, Lanlan Li, 2016, Biochimica et biophysica acta.

Revealing the molecular mechanism of different residence times of ERK2 inhibitors via binding free energy calculation and unbinding pathway analysis

Huanxiang Liu, X. Yao, Yuzhen Niu, 2016 .

Ligand Efficiency Outperforms pIC50 on Both 2D MLR and 3D CoMFA Models: A Case Study on AR Antagonists

Huanxiang Liu, P. Gramatica, Jiazhong Li, 2015, Chemical biology & drug design.

An accurate QSRR model for the prediction of the GC×GC–TOFMS retention time of polychlorinated biphenyl (PCB) congeners

Huanxiang Liu, X. Yao, Mancang Liu, 2007, Analytical and bioanalytical chemistry.

Spectroscopic studies on binding of shikonin to human serum albumin

Xingguo Chen, Zhide Hu, Huanxiang Liu, 2005 .

Exploring Low-Toxicity Chemical Space with Deep Learning for Molecular Generation

Huanxiang Liu, Tingjun Hou, Yuwei Yang, 2022, J. Chem. Inf. Model..

Prediction of retention in micellar electrokinetic chromatography based on molecular structural descriptors by using the heuristic method

Zhide Hu, B. Fan, Huanxiang Liu, 2006 .

Computational study on the unbinding pathways of B-RAF inhibitors and its implication for the difference of residence time: insight from random acceleration and steered molecular dynamics simulations.

Huanxiang Liu, X. Yao, Yuzhen Niu, 2016, Physical chemistry chemical physics : PCCP.

Deciphering the Allosteric Effect of Antagonist Vismodegib on Smoothened Receptor Deactivation Using Metadynamics Simulation

Danfeng Shi, Xiaoli An, Qifeng Bai, 2019, Front. Chem..

Combined Ligand/Structure-Based Virtual Screening and Molecular Dynamics Simulations of Steroidal Androgen Receptor Antagonists

Huanxiang Liu, P. Gramatica, Jiazhong Li, 2017, BioMed research international.

An adaptive graph learning method for automated molecular interactions and properties predictions

Qifeng Bai, Huanxiang Liu, Shengyu Zhang, 2022, Nature Machine Intelligence.

Development of migration models for acids in capillary electrophoresis using heuristic and radial basis function neural network methods

Zhide Hu, B. Fan, Huanxiang Liu, 2005, Electrophoresis.

Conformation Transition of Intracellular Part of Glucagon Receptor in Complex With Agonist Glucagon by Conventional and Accelerated Molecular Dynamics Simulations

Qifeng Bai, Huanxiang Liu, X. Yao, 2019, Front. Chem..

Molecular Dynamics Simulation Study on the Binding and Stabilization Mechanism of Antiprion Compounds to the "Hot Spot" Region of PrPC.

Xiaoli An, Shuangyan Zhou, Huanxiang Liu, 2017, ACS chemical neuroscience.

Molecular dynamics simulation on the inhibition mechanism of peptide‐based inhibitor of islet amyloid polypeptide (IAPP) to islet amyloid polypeptide (IAPP22–28) oligomers

Shuangyan Zhou, Huanxiang Liu, X. Yao, 2017, Chemical biology & drug design.

Binding Thermodynamics and Dissociation Kinetics Analysis Uncover the Key Structural Motifs of Phenoxyphenol Derivatives as the Direct InhA Inhibitors and the Hotspot Residues of InhA

Huanxiang Liu, Yongchang Zhu, Qianqian Zhang, 2022, International journal of molecular sciences.

Probing the Molecular Mechanism of Rifampin Resistance Caused by the Point Mutations S456L and D441V on Mycobacterium tuberculosis RNA Polymerase through Gaussian Accelerated Molecular Dynamics Simulation

Huanxiang Liu, Hongli Liu, Qianqian Zhang, 2020, Antimicrobial Agents and Chemotherapy.

A Natural Interruption Displays Higher Global Stability and Local Conformational Flexibility than a Similar Gly Mutation Sequence in Collagen Mimic Peptides.

Huanxiang Liu, Xiuxia Sun, Jianxi Xiao, 2015, Biochemistry.

Computational Study on the Drug Resistance Mechanism against HCV NS3/4A Protease Inhibitors Vaniprevir and MK-5172 by the Combination Use of Molecular Dynamics Simulation, Residue Interaction Network, and Substrate Envelope Analysis

Weiwei Xue, Huanxiang Liu, Xiaojun Yao, 2014, J. Chem. Inf. Model..

Molecular mechanism of R-bicalutamide switching from androgen receptor antagonist to agonist induced by amino acid mutations using molecular dynamics simulations and free energy calculation

Hongli Liu, Rui Han, Huanxiang Liu, 2016, Journal of Computer-Aided Molecular Design.

In silico prediction of deleterious single amino acid polymorphisms from amino acid sequence

Biao Li, Shuyan Li, Huanxiang Liu, 2011, J. Comput. Chem..

Molecular modeling studies of vascular endothelial growth factor receptor tyrosine kinase inhibitors using QSAR and docking.

Huanxiang Liu, X. Yao, Beilei Lei, 2009, Journal of molecular graphics & modelling.

Preparation and In vitro Evaluation of Ethosomal Total Alkaloids of Sophora alopecuroides Loaded by a Transmembrane pH-Gradient Method

Huanxiang Liu, Yu-hui Wei, Xin'an Wu, 2010, AAPS PharmSciTech.

Ligand induced change of β2 adrenergic receptor from active to inactive conformation and its implication for the closed/open state of the water channel: insight from molecular dynamics simulation, free energy calculation and Markov state model analysis.

Danfeng Shi, Qifeng Bai, Huanxiang Liu, 2014, Physical chemistry chemical physics : PCCP.

A vanillin derivative suppresses the growth of HT29 cells through the Wnt/&bgr;‐catenin signaling pathway

Xia Li, Huanxiang Liu, Peng Chen, 2019, European journal of pharmacology.

Molecular Dynamics Simulation and Free Energy Calculation Studies of the Binding Mechanism of Allosteric Inhibitors with p38α MAP Kinase

Ying Yang, Huanxiang Liu, Xiaojun Yao, 2011, J. Chem. Inf. Model..

QSPR prediction of GC retention indices for nitrogen-containing polycyclic aromatic compounds from heuristically computed molecular descriptors.

Zhide Hu, B. Fan, Huanxiang Liu, 2005, Talanta.

Understanding the drug resistance mechanism of hepatitis C virus NS3/4A to ITMN-191 due to R155K, A156V, D168A/E mutations: a computational study.

Huanxiang Liu, X. Yao, Dabo Pan, 2012, Biochimica et biophysica acta.

Interaction mechanism exploration of R-bicalutamide/S-1 with WT/W741L AR using molecular dynamics simulations.

Huanxiang Liu, Jiazhong Li, Shuyan Li, 2015, Molecular bioSystems.

TrimNet: learning molecular representation from triplet messages for biomedicine

Shengyu Zhang, Sen Song, Xianggen Liu, 2020, Briefings Bioinform..

Prediction of gas-phase reduced ion mobility constants (K(0)) based on the multiple linear regression and projection pursuit regression.

Mancang Liu, Zhide Hu, Huanxiang Liu, 2007, Talanta.

Prediction of the Isoelectric Point of an Amino Acid Based on GA-PLS and SVMs

Ruisheng Zhang, Mancang Liu, Zhide Hu, 2004, J. Chem. Inf. Model..

Exploration of the antagonist CP-376395 escape pathway for the corticotropin-releasing factor receptor 1 by random acceleration molecular dynamics simulations.

Huanxiang Liu, Qifeng Bai, Xiaojun Yao, 2014, Molecular bioSystems.

Molecular dynamics simulations and novel drug discovery

Hongli Liu, Xiaojun Yao, Huanxiang Liu, 2018, Expert opinion on drug discovery.

Validated quantitative structure-activity relationship analysis of a series of 2-aminothiazole based p56(Lck) inhibitors.

Mancang Liu, Huanxiang Liu, Xiaojun Yao, 2009, Analytica chimica acta.

The Molecular Mechanism of Bisphenol A (BPA) as an Endocrine Disruptor by Interacting with Nuclear Receptors: Insights from Molecular Dynamics (MD) Simulations

Huanxiang Liu, X. Yao, Lanlan Li, 2015, PloS one.

Deciphering the Effect of Lysine Acetylation on the Misfolding and Aggregation of Human Tau Fragment 171IPAKTPPAPK180 Using Molecular Dynamic Simulation and the Markov State Model

Huanxiang Liu, Haiyang Zhong, Qianqian Zhang, 2022, International journal of molecular sciences.

Effects of the Pathogenic Mutation A117V and the Protective Mutation H111S on the Folding and Aggregation of PrP106-126: Insights from Replica Exchange Molecular Dynamics Simulations

Huanxiang Liu, X. Yao, Shaopeng Wang, 2015, PloS one.

Effects of the A117V mutation on the folding and aggregation of palindromic sequences (PrP113-120) in prion: insights from replica exchange molecular dynamics simulations.

Huanxiang Liu, X. Yao, Qianqian Wang, 2015, Molecular bioSystems.

The misfolding mechanism of the key fragment R3 of tau protein: a combined molecular dynamics simulation and Markov state model study.

Huanxiang Liu, X. Yao, Haiyang Zhong, 2020, Physical chemistry chemical physics : PCCP.

Protective V127 prion variant prevents prion disease by interrupting the formation of dimer and fibril from molecular dynamics simulations

Danfeng Shi, Shuangyan Zhou, Huanxiang Liu, 2016, Scientific Reports.

Molecular modeling studies of Rho kinase inhibitors using molecular docking and 3D-QSAR analysis.

Huanxiang Liu, X. Yao, Beilei Lei, 2010, European journal of medicinal chemistry.

Understanding the structural and energetic basis of inhibitor and substrate bound to the full-length NS3/4A: insights from molecular dynamics simulation, binding free energy calculation and network analysis.

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

Molecular modeling study of checkpoint kinase 1 inhibitors by multiple docking strategies and prime/MM–GBSA calculation

Huijun Sun, Ying Yang, Juan Du, 2011, J. Comput. Chem..

Molecular modeling and residue interaction network studies on the mechanism of binding and resistance of the HCV NS5B polymerase mutants to VX-222 and ANA598.

Huanxiang Liu, Xiaojun Yao, Huanxiang Liu, 2014, Antiviral research.

Terminal aspartic acids promote the self-assembly of collagen mimic peptides into nanospheres

Huanxiang Liu, Jianxi Xiao, Jing Tian, 2018, RSC advances.

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

Jin Qin, Ying Yang, Huanxiang Liu, 2011, J. Chem. Inf. Model..

Applicability Domains for Classification Problems: Benchmarking of Distance to Models for Ames Mutagenicity Set

Igor V. Tetko, Artem Cherkasov, Klaus-Robert Müller, 2010, J. Chem. Inf. Model..

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

Lulu Ning, Huanxiang Liu, Xiaojun Yao, 2015, J. Chem. Inf. Model..

Discovery of a new inhibitor targeting PD-L1 for cancer immunotherapy

Zhitong Bing, Huanxiang Liu, X. Yao, 2021, Neoplasia.

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

Xiaojie Jin, Lulu Ning, Weiwei Xue, 2013, J. Chem. Inf. Model..

QSAR study of malonyl‐CoA decarboxylase inhibitors using GA‐MLR and a new strategy of consensus modeling

Paola Gramatica, Mancang Liu, Shuyan Li, 2008, J. Comput. Chem..

Identification of CBPA as a New Inhibitor of PD-1/PD-L1 Interaction

Huanxiang Liu, Yongchang Zhu, Fengling Wang, 2023, International journal of molecular sciences.

Discovery of novel IDO1 inhibitors via structure-based virtual screening and biological assays

Huanxiang Liu, Xiaojun Yao, Danfeng Shi, 2021, Journal of Computer-Aided Molecular Design.

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.

Exploring structural and thermodynamic stabilities of human prion protein pathogenic mutants D202N, E211Q and Q217R.

Jingjing Guo, Lulu Ning, Huanxiang Liu, 2012, Journal of structural biology.

Structural Diversity and Initial Oligomerization of PrP106–126 Studied by Replica-Exchange and Conventional Molecular Dynamics Simulations

Qifeng Bai, Huanxiang Liu, X. Yao, 2014, PloS one.

Exploring the molecular basis of dsRNA recognition by NS1 protein of influenza A virus using molecular dynamics simulation and free energy calculation.

Huanxiang Liu, Xiaojun Yao, Dabo Pan, 2011, Antiviral research.

Influence of the pathogenic mutations T188K/R/A on the structural stability and misfolding of human prion protein: insight from molecular dynamics simulations.

Huanxiang Liu, X. Yao, Lulu Ning, 2012, Biochimica et biophysica acta.

How graphene affects the misfolding of human prion protein: A combined experimental and molecular dynamics simulation study

Huanxiang Liu, X. Yao, Lanlan Li, 2019, Environmental research.

The role of Cys179–Cys214 disulfide bond in the stability and folding of prion protein: insights from molecular dynamics simulations

Huanxiang Liu, X. Yao, Lulu Ning, 2014, Journal of Molecular Modeling.

The adsorption mechanism and induced conformational changes of three typical proteins with different secondary structural features on graphene

Lulu Ning, Huanxiang Liu, Xiaojun Yao, 2014 .

RetroPrime: A Diverse, Plausible and Transformer-based Method for Single-Step Retrosynthesis Predictions

Huanxiang Liu, Jiezhong Qiu, Benben Liao, 2021 .

MolAICal: a soft tool for 3D drug design of protein targets by artificial intelligence and classical algorithm

Tingyang Xu, Junzhou Huang, Huanxiang Liu, 2020, Briefings Bioinform..

A new strategy to improve the predictive ability of the local lazy regression and its application to the QSAR study of melanin‐concentrating hormone receptor 1 antagonists

Paola Gramatica, Mancang Liu, Shuyan Li, 2009, J. Comput. Chem..

Computational study on the drug resistance mechanism of hepatitis C virus NS5B RNA-dependent RNA polymerase mutants to BMS-791325 by molecular dynamics simulation and binding free energy calculations

Huanxiang Liu, Qifeng Bai, Xiaojun Yao, 2016 .

WADDAICA: A webserver for aiding protein drug design by artificial intelligence and classical algorithm

Junzhou Huang, Qifeng Bai, Huanxiang Liu, 2021, Computational and structural biotechnology journal.

Are the Apo Proteins Suitable for the Rational Discovery of Allosteric Drugs?

Shaoyong Lu, Jian Zhang, Kun Song, 2018, J. Chem. Inf. Model..

QSAR and classification models of a novel series of COX-2 selective inhibitors: 1, 5-diarylimidazoles based on support vector machines

Ruisheng Zhang, Mancang Liu, Zhide Hu, 2004, J. Comput. Aided Mol. Des..

CoMPARA: Collaborative Modeling Project for Androgen Receptor Activity

Ruili Huang, Scott Boyer, Xin Hu, 2020, Environmental health perspectives.

Discovery of Novel HPK1 Inhibitors Through Structure-Based Virtual Screening

Huanxiang Liu, Yulin Shen, Zhou Sun, 2022, Frontiers in Pharmacology.

Molecular basis of the interaction for an essential subunit PA-PB1 in influenza virus RNA polymerase: insights from molecular dynamics simulation and free energy calculation.

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

Molecular basis for RGD-containing peptides supporting adhesion and self-renewal of human pluripotent stem cells on synthetic surface.

Huanxiang Liu, Shicheng Wei, P. Zhou, 2018, Colloids and surfaces. B, Biointerfaces.

Importance of a crystalline water network in docking-based virtual screening: a case study of BRD4.

Huanxiang Liu, Tingjun Hou, Hui Liu, 2019, Physical chemistry chemical physics : PCCP.

The prediction of protein–ligand unbinding for modern drug discovery

Huanxiang Liu, Qianqian Zhang, X. Yao, 2021, Expert opinion on drug discovery.

Discovery of pentapeptide-inhibitor hits targeting FKBP51 by combining computational modeling and X-ray crystallography

Huanxiang Liu, Yongchang Zhu, Yong-Xing He, 2021, Computational and structural biotechnology journal.

Unraveling the molecular mechanism of prion H2 C-terminus misfolding by metadynamics simulations.

Shuangyan Zhou, Huanxiang Liu, Hongli Liu, 2020, ACS chemical neuroscience.

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.

Prediction of ozone tropospheric degradation rate constants by projection pursuit regression.

Mancang Liu, Huanxiang Liu, Xiaojun Yao, 2007, Analytica chimica acta.

Ligand recognition and allosteric regulation of DRD1-Gs signaling complexes

Lei Zhang, D. Rosenbaum, Huanxiang Liu, 2021, Cell.

Self-assembling bolaamphiphile-like collagen mimetic peptides

Huanxiang Liu, Jianxi Xiao, Jiang Wu, 2018 .

Quantitative structure-activity relationship models for prediction of the toxicity of polybrominated diphenyl ether congeners.

Yawei Wang, G. Jiang, Huanxiang Liu, 2005, Environmental science & technology.

Influence of EGCG on α‐synuclein (αS) aggregation and identification of their possible binding mode: A computational study using molecular dynamics simulation

Danfeng Shi, Qifeng Bai, Shuangyan Zhou, 2018, Chemical biology & drug design.

Insights into conformational regulation of PfMATE transporter from Pyrococcus furiosus induced by alternating protonation state of Asp41 residue: A molecular dynamics simulation study.

Qifeng Bai, Huanxiang Liu, X. Yao, 2016, Biochimica et biophysica acta.

Computational Study on the Inhibitor Binding Mode and Allosteric Regulation Mechanism in Hepatitis C Virus NS3/4A Protein

Huanxiang Liu, X. Yao, Ying Yang, 2014, PloS one.

Molecular dynamics simulations reveal the disruption mechanism of a 2,4‐thiazolidinedione derivative C30 against tau hexapeptide (PHF6) oligomer

Huanxiang Liu, Xiaojun Yao, Haiyang Zhong, 2021, Proteins.

Revealing the positive binding cooperativity mechanism between the orthosteric and the allosteric antagonists of CCR2 by Metadynamics and Gaussian Accelerated Molecular Dynamics Simulations.

Xiaoli An, Qifeng Bai, Zhitong Bing, 2020, ACS chemical neuroscience.

Exploring the Influence of Carbon Nanoparticles on the Formation of β-Sheet-Rich Oligomers of IAPP22–28 Peptide by Molecular Dynamics Simulation

Huanxiang Liu, X. Yao, Jiazhong Li, 2013, PloS one.

Application advances of deep learning methods for de novo drug design and molecular dynamics simulation

Junzhou Huang, Huanxiang Liu, Qifeng Bai, 2021, WIREs Computational Molecular Science.

Prediction of the adsorption capability onto activated carbon of a large data set of chemicals by local lazy regression method

Paola Gramatica, Huanxiang Liu, Xiaojun Yao, 2010 .

Understanding the molecular mechanism of the broad and potent neutralization of HIV-1 by antibody VRC01 from the perspective of molecular dynamics simulation and binding free energy calculations

Huanxiang Liu, X. Yao, Dabo Pan, 2012, Journal of Molecular Modeling.

A combined molecular modeling study on gelatinases and their potent inhibitors

Shuyan Li, Juan Du, Huanxiang Liu, 2010, J. Comput. Chem..

Carbon Nanoparticles Inhibit the Aggregation of Prion Protein as Revealed by Experiments and Atomistic Simulations

Xiaojun Yao, Yongchang Zhu, Huanxiang Liu, 2019, J. Chem. Inf. Model..

Computational Insights Into the Inhibition Mechanism of Proanthocyanidin B2 on Tau Hexapeptide (PHF6) Oligomer

Huanxiang Liu, Hongli Liu, X. Yao, 2021, Frontiers in Chemistry.

Molecular dynamics simulation, binding free energy calculation and unbinding pathway analysis on selectivity difference between FKBP51 and FKBP52: Insight into the molecular mechanism of isoform selectivity

Huanxiang Liu, Qifeng Bai, Xiaojun Yao, 2018, Proteins.

Comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) of thiazolone derivatives as hepatitis C virus NS5B polymerase allosteric inhibitors

Shuyan Li, Juan Du, Huanxiang Liu, 2008, J. Comput. Aided Mol. Des..

QSAR study of selective ligands for the thyroid hormone receptor beta.

Paola Gramatica, Huanxiang Liu, Huanxiang Liu, 2007, Bioorganic & medicinal chemistry.

Influence of interface structures on the properties of molybdenum disulfide/graphene composites: A density functional theory study

W. Geng, Huanxiang Liu, X. Yao, 2015 .

Study on the Structure-Activity Relationship of New Anti-HIV Nucleoside Derivatives Based on the Support Vector Machine Method

Jie Wang, Mancang Liu, Zhide Hu, 2007 .

Prediction of the tissue/blood partition coefficients of organic compounds based on the molecular structure using least-squares support vector machines

Ruisheng Zhang, Mancang Liu, Zhide Hu, 2005, J. Comput. Aided Mol. Des..

Diagnosing Anorexia Based on Partial Least Squares, Back Propagation Neural Network, and Support Vector Machines

Ruisheng Zhang, Mancang Liu, Huanxiang Liu, 2004, J. Chem. Inf. Model..

Quantitative Prediction of logk of Peptides in High-Performance Liquid Chromatography Based on Molecular Descriptors by Using the Heuristic Method and Support Vector Machine

Ruisheng Zhang, Mancang Liu, Zhide Hu, 2004, J. Chem. Inf. Model..

QSAR Models for the Prediction of Binding Affinities to Human Serum Albumin Using the Heuristic Method and a Support Vector Machine

Ruisheng Zhang, Mancang Liu, Zhide Hu, 2004, J. Chem. Inf. Model..

Support Vector Machines-Based Quantitative Structure-Property Relationship for the Prediction of Heat Capacity

Ruisheng Zhang, Mancang Liu, Zhide Hu, 2004, J. Chem. Inf. Model..

An Accurate QSPR Study of O-H Bond Dissociation Energy in Substituted Phenols Based on Support Vector Machines

Ruisheng Zhang, Mancang Liu, Zhide Hu, 2004, J. Chem. Inf. Model..

QSAR Study of Ethyl 2-[(3-Methyl-2, 5-dioxo(3-pyrrolinyl))amino]-4-(trifluoromethyl) pyrimidine-5-carboxylate: An Inhibitor of AP-1 and NF-B Mediated Gene Expression Based on Support Vector Machines

Ruisheng Zhang, Mancang Liu, Zhide Hu, 2003, J. Chem. Inf. Comput. Sci..

Diagnosing Breast Cancer Based on Support Vector Machines

Feng Luan, Ruisheng Zhang, Mancang Liu, 2003, J. Chem. Inf. Comput. Sci..

The prediction of human oral absorption for diffusion rate-limited drugs based on heuristic method and support vector machine

H. X. Liu, R. J. Hu, R. S. Zhang, 2005, J. Comput. Aided Mol. Des..

Structural requirements of 3-carboxyl-4(1H)-quinolones as potential antimalarials from 2D and 3D QSAR analysis.

Huanxiang Liu, P. Gramatica, Jiazhong Li, 2013, Journal of molecular graphics & modelling.

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.

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.

The α-Synuclein Monomer May Have Different Misfolding Mechanisms in the Induction of α-Synuclein Fibrils with Different Polymorphs

Huanxiang Liu, Qianqian Zhang, X. Yao, 2023, Biomolecules.

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

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

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.

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 .

QSAR prediction of estrogen activity for a large set of diverse chemicals under the guidance of OECD principles.

Paola Gramatica, Huanxiang Liu, Ester Papa, 2006, Chemical research in toxicology.

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..

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.

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.

Molecular Modeling Study on the Interaction Mechanism between the LRRK2 G2019S Mutant and Type I Inhibitors by Integrating Molecular Dynamics Simulation, Binding Free Energy Calculations, and Pharmacophore Modeling.

Huanxiang Liu, G. Xie, Qianqian Zhang, 2022, ACS chemical neuroscience.

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.

Predicting molecular properties based on the interpretable graph neural network with multistep focus mechanism

Huanxiang Liu, Yanan Tian, X. Yao, 2022, Briefings Bioinform..

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 .

Can molecular dynamics simulations improve predictions of protein-ligand binding affinity with machine learning?

Huanxiang Liu, Tingjun Hou, Lei Xu, 2023, Briefings Bioinform..

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.

Disclosing the Mechanism of Spontaneous Aggregation and Template-Induced Misfolding of the Key Hexapeptide (PHF6) of Tau Protein Based on Molecular Dynamics Simulation.

Shuangyan Zhou, Huanxiang Liu, Xiaojun Yao, 2019, ACS chemical neuroscience.

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.

In silico classification and prediction of VIP derivatives as VPAC1/ VPAC2 receptor agonists/antagonists.

Huanxiang Liu, Jiazhong Li, Hongyu Li, 2015, Combinatorial chemistry & high throughput screening.

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.

Virtual Screening and Biological Activity Evaluation of New Potent Inhibitors Targeting LRRK2 Kinase Domain.

Huanxiang Liu, X. Yao, Xiaoqing Gong, 2021, 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.

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 versatile framework for drug-target interaction prediction by considering domain specific features

Huanxiang Liu, Yuquan Li, Jialiang Yu, 2023, bioRxiv.

Thermodynamic integration combined with molecular dynamic simulations to explore the cross‐resistance mechanism of isoniazid and ethionamide

Huanxiang Liu, Yang Zhang, Yuwei Yang, 2022, Proteins.

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 .

Enhancing Generic Reaction Yield Prediction through Reaction Condition-Based Contrastive Learning

Huanxiang Liu, Qing Ye, Zhenxing Wu, 2023, Research.

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.

Multiscale calculations reveal new insights into the reaction mechanism between KRASG12C and α, β-unsaturated carbonyl of covalent inhibitors

Huanxiang Liu, X. Yao, Qin Li, 2024, Computational and structural biotechnology journal.

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

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

Generic Interpretable Reaction Condition Predictions with Open Reaction Condition Datasets and Unsupervised Learning of Reaction Center

Huanxiang Liu, Chang-Yu Hsieh, Hongyan Du, 2023, Research.

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.

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

Huanxiang Liu, Ying Yang, Xiaojie Jin, 2012, Molecular bioSystems.

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..

Study of quantitative structure-mobility relationship of carboxylic and sulphonic acids in capillary electrophoresis.

Zhide Hu, B. Fan, Huanxiang Liu, 2004, Journal of chromatography. A.