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1

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

Bai, Qifeng, Pérez-Sánchez, Horacio, Shi, Zhuoyu, Li, Lanlan, Shi, Danfeng, Liu, Huanxiang, Yao, Xiaojun

Journal:

Chemical Biology & Drug Design

Year:

2018

Language:

english

File:

PDF, 1.34 MB

english, 2018

2

A sequence-based computational model for the prediction of the solvent accessible surface area for α-helix and β-barrel transmembrane residues

Chengqi Wang, Lili Xi, Shuyan Li, Huanxiang Liu, Xiaojun Yao

Journal:

Journal of Computational Chemistry

Year:

2012

Language:

english

File:

PDF, 816 KB

english, 2012

3

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

Yuhui Wei, Lili Xi, Dongxia Chen, Xin'an Wu, Huanxiang Liu, Xiaojun Yao

Journal:

Journal of Separation Science

Year:

2010

Language:

english

File:

PDF, 314 KB

english, 2010

4

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

Yueying Ren, Huanxiang Liu, Xiaojun Yao, Mancang Liu

Journal:

Analytical and Bioanalytical Chemistry

Year:

2007

Language:

english

File:

PDF, 234 KB

english, 2007

5

Synthesis of Size-Controlled Fe3O4@SiO2 Magnetic Nanoparticles for Nucleic Acid Analysis

Sun, Huanxiang, Zeng, Xin, Liu, Ming, Elingarami, Sauli, Li, Guopeng, Shen, Bin, He, Nongyue

Journal:

Journal of Nanoscience and Nanotechnology

Year:

2012

Language:

english

File:

PDF, 3.02 MB

english, 2012

6

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

Geng, Wei, Zhao, Xuefei, Liu, Huanxiang, Yao, Xiaojun

Journal:

The Journal of Physical Chemistry C

Year:

2013

Language:

english

File:

PDF, 613 KB

english, 2013

7

Bioluminescence as a light source for photosynthesis

Yuan, Huanxiang, Liu, Libing, Lv, Fengting, Wang, Shu

Journal:

Chemical Communications

Year:

2013

Language:

english

File:

PDF, 1.42 MB

english, 2013

8

Cationic Conjugated Polymers for Discrimination of Microbial Pathogens

Yuan, Huanxiang, Liu, Zhang, Liu, Libing, Lv, Fengting, Wang, Yilin, Wang, Shu

Journal:

Advanced Materials

Year:

2014

Language:

english

File:

PDF, 1.12 MB

english, 2014

9

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

Shi, Danfeng, Bai, Qifeng, Zhou, Shuangyan, Liu, Xuewei, Liu, Huanxiang, Yao, Xiaojun

Journal:

Proteins: Structure, Function, and Bioinformatics

Year:

2017

Language:

english

File:

PDF, 2.70 MB

english, 2017

10

Molecular dynamics simulations and novel drug discovery

Liu, Xuewei, Shi, Danfeng, Zhou, Shuangyan, Liu, Hongli, Liu, Huanxiang, Yao, Xiaojun

Journal:

Expert Opinion on Drug Discovery

Year:

2017

Language:

english

File:

PDF, 1.65 MB

english, 2017

11

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

Liu, Hongli, Zhong, Haiyang, Xu, Zerong, Zhang, Qianqian, Shah, Syed Jawad Ali, Liu, Huanxiang, Yao, Xiaojun

Journal:

Physical Chemistry Chemical Physics

Year:

2020

File:

PDF, 7.62 MB

2020

12

[IEEE 2019 20th International Conference on Electronic Packaging Technology(ICEPT) - Hong Kong, China (2019.8.12-2019.8.15)] 2019 20th International Conference on Electronic Packaging Technology(ICEPT) - The Study on Failure Analysis of the Common Conformal Coating

Yingjie, Zhang, Bin, Chen, Huanxiang, Xu, Chunchao, Lai, Zilian, Liu

Year:

2019

File:

PDF, 3.46 MB

2019

13

Microemulsion electrokinetic chromatography with laser-induced ﬂuorescence detection: as tested with amino acid derivatives

Xie Jianping, Zhang Jiyou, Liu Huanxiang, Liu Jiaqin, Tian Jianniao, Chen Xingguo, Hu Zhide

Journal:

Biomedical Chromatography

Year:

2004

Language:

english

File:

PDF, 271 KB

english, 2004

14

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

Chunxia Xue, Xiaojun Yao, Huanxiang Liu, Mancang Liu, Zhide Hu, Botao Fan

Journal:

ELECTROPHORESIS

Year:

2005

Language:

english

File:

PDF, 101 KB

english, 2005

15

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

Jiazhong Li, Beilei Lei, Huanxiang Liu, Shuyan Li, Xiaojun Yao, Mancang Liu, Paola Gramatica

Journal:

Journal of Computational Chemistry

Year:

2008

Language:

english

File:

PDF, 324 KB

english, 2008

16

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

Shuyan Li, Lili Xi, Chengqi Wang, Jiazhong Li, Beilei Lei, Huanxiang Liu, Xiaojun Yao

Journal:

Journal of Computational Chemistry

Year:

2009

Language:

english

File:

PDF, 365 KB

english, 2009

17

A combined molecular modeling study on gelatinases and their potent inhibitors

Lili Xi, Juan Du, Shuyan Li, Jiazhong Li, Huanxiang Liu, Xiaojun Yao

Journal:

Journal of Computational Chemistry

Year:

2010

Language:

english

File:

PDF, 570 KB

english, 2010

18

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

Jiazhong Li, Shuyan Li, Beilei Lei, Huanxiang Liu, Xiaojun Yao, Mancang Liu, Paola Gramatica

Journal:

Journal of Computational Chemistry

Year:

2010

Language:

english

File:

PDF, 262 KB

english, 2010

19

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

Juan Du, Lili Xi, Beilei Lei, Jing Lu, Jiazhong Li, Huanxiang Liu, Xiaojun Yao

Journal:

Journal of Computational Chemistry

Year:

2010

Language:

english

File:

PDF, 528 KB

english, 2010

20

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

Shuyan Li, Lili Xi, Jiazhong Li, Chengqi Wang, Beilei Lei, Yulin Shen, Huanxiang Liu, Xiaojun Yao, Biao Li

Journal:

Journal of Computational Chemistry

Year:

2011

Language:

english

File:

PDF, 211 KB

english, 2011

21

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

Juan Du, Huijun Sun, Lili Xi, Jiazhong Li, Ying Yang, Huanxiang Liu, Xiaojun Yao

Journal:

Journal of Computational Chemistry

Year:

2011

Language:

english

File:

PDF, 568 KB

english, 2011

22

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

Weiwei Xue, Huanxiang Liu, Xiaojun Yao

Journal:

Journal of Computational Chemistry

Year:

2012

Language:

english

File:

PDF, 884 KB

english, 2012

23

Differentiation of neural stem cells influences their chemotactic responses to vascular endothelial growth factor

Jing Liu, Youhua Wei, Yebing Chen, Xiaojing Xu, Huanxiang Zhang

Journal:

Journal of Neuroscience Research

Year:

2011

Language:

english

File:

PDF, 1.47 MB

english, 2011

24

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

Ying Li, WenYing He, Huanxiang Liu, Xiaojun Yao, Zhide Hu

Journal:

Journal of Molecular Structure

Year:

2007

Language:

english

File:

PDF, 559 KB

english, 2007

25

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

Huanxiang Liu, Xiaojun Yao, Chunxia Xue, Ruisheng Zhang, Mancang Liu, Zhide Hu, Botao Fan

Journal:

Analytica Chimica Acta

Year:

2005

Language:

english

File:

PDF, 267 KB

english, 2005

26

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

Huanxiang Liu, Xiaojun Yao, Mancang Liu, Zhide Hu, Botao Fan

Journal:

Analytica Chimica Acta

Year:

2006

Language:

english

File:

PDF, 203 KB

english, 2006

27

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

Yueying Ren, Huanxiang Liu, Chunxia Xue, Xiaojun Yao, Mancang Liu, Botao Fan

Journal:

Analytica Chimica Acta

Year:

2006

Language:

english

File:

PDF, 362 KB

english, 2006

28

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

Jiazhong Li, Huanxiang Liu, Xiaojun Yao, Mancang Liu, Zhide Hu, Botao Fan

Journal:

Analytica Chimica Acta

Year:

2007

Language:

english

File:

PDF, 915 KB

english, 2007

29

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

Shuyan Li, Xiaojun Yao, Huanxiang Liu, Jiazhong Li, Botao Fan

Journal:

Analytica Chimica Acta

Year:

2007

Language:

english

File:

PDF, 539 KB

english, 2007

30

Prediction of ozone tropospheric degradation rate constants by projection pursuit regression

Yueying Ren, Huanxiang Liu, Xiaojun Yao, Mancang Liu

Journal:

Analytica Chimica Acta

Year:

2007

Language:

english

File:

PDF, 754 KB

english, 2007

31

Validated quantitative structure–activity relationship analysis of a series of 2-aminothiazole based p56Lck inhibitors

Jiazhong Li, Juan Du, Lili Xi, Huanxiang Liu, Xiaojun Yao, Mancang Liu

Journal:

Analytica Chimica Acta

Year:

2009

Language:

english

File:

PDF, 643 KB

english, 2009

32

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

Beilei Lei, Lili Xi, Jiazhong Li, Huanxiang Liu, Xiaojun Yao

Journal:

Analytica Chimica Acta

Year:

2009

Language:

english

File:

PDF, 560 KB

english, 2009

33

QSAR study of selective ligands for the thyroid hormone receptor β

Huanxiang Liu, Paola Gramatica

Journal:

Bioorganic & Medicinal Chemistry

Year:

2007

Language:

english

File:

PDF, 299 KB

english, 2007

34

Prediction of binding affinities to β1 isoform of human thyroid hormone receptor by genetic algorithm and projection pursuit regression

Yueying Ren, Huanxiang Liu, Shuyan Li, Xiaojun Yao, Mancang Liu

Journal:

Bioorganic & Medicinal Chemistry Letters

Year:

2007

Language:

english

File:

PDF, 448 KB

english, 2007

35

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

Jiazhong Li, Huanxiang Liu, Xiaojun Yao, Mancang Liu, Zhide Hu, Botao Fan

Journal:

Chemometrics and Intelligent Laboratory Systems

Year:

2007

Language:

english

File:

PDF, 341 KB

english, 2007

36

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

Yueying Ren, Huanxiang Liu, Xiaojun Yao, Mancang Liu

Journal:

Journal of Chromatography A

Year:

2007

Language:

english

File:

PDF, 633 KB

english, 2007

37

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

Beilei Lei, Shuyan Li, Lili Xi, Jiazhong Li, Huanxiang Liu, Xiaojun Yao

Journal:

Journal of Chromatography A

Year:

2009

Language:

english

File:

PDF, 410 KB

english, 2009

38

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

Jin Qin, Huanxiang Liu, Jiazhong Li, Yueying Ren, Xiaojun Yao, Mancang Liu

Journal:

European Journal of Medicinal Chemistry

Year:

2009

Language:

english

File:

PDF, 560 KB

english, 2009

39

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

Jin Qin, Beilei Lei, Lili Xi, Huanxiang Liu, Xiaojun Yao

Journal:

European Journal of Medicinal Chemistry

Year:

2010

Language:

english

File:

PDF, 1.56 MB

english, 2010

40

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

Yueying Ren, Huanxiang Liu, Xiaojun Yao, Mancang Liu, Zhide Hu, Botao Fan

Journal:

Journal of Colloid and Interface Science

Year:

2006

Language:

english

File:

PDF, 155 KB

english, 2006

41

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

Juan Du, Jin Qin, Huanxiang Liu, Xiaojun Yao

Journal:

Journal of Molecular Graphics and Modelling

Year:

2008

Language:

english

File:

PDF, 1.06 MB

english, 2008

42

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

Juan Du, Beilei Lei, Jin Qin, Huanxiang Liu, Xiaojun Yao

Journal:

Journal of Molecular Graphics and Modelling

Year:

2009

Language:

english

File:

PDF, 1.75 MB

english, 2009

43

Spectroscopic studies on binding of shikonin to human serum albumin

Wenying He, Ying Li, Jianniao Tian, Huanxiang Liu, Zhide Hu, Xingguo Chen

Journal:

Journal of Photochemistry and Photobiology A: Chemistry

Year:

2005

Language:

english

File:

PDF, 438 KB

english, 2005

44

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

Jie Wang, Huanxiang Liu, Shen Qin, Xiaojun Yao, Mancang Liu, Zhide Hu, Botao Fan

Journal:

Molecular Informatics

Year:

2007

Language:

english

File:

PDF, 524 KB

english, 2007

45

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

Shen Qin, Huanxiang Liu, Jie Wang, Xiaojun Yao, Mancang Liu, Zhide Hu, Botao Fan

Journal:

Molecular Informatics

Year:

2007

Language:

english

File:

PDF, 506 KB

english, 2007

46

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

Jiazhong Li, Jin Qin, Huanxiang Liu, Xiaojun Yao, Mancang Liu, Zhide Hu

Journal:

Molecular Informatics

Year:

2008

Language:

english

File:

PDF, 250 KB

english, 2008

47

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

Yueying Ren, Jin Qin, Huanxiang Liu, Xiaojun Yao, Mancang Liu

Journal:

Molecular Informatics

Year:

2009

Language:

english

File:

PDF, 366 KB

english, 2009

48

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

Beilei Lei, Jiazhong Li, Huanxiang Liu, Xiaojun Yao

Journal:

Molecular Informatics

Year:

2008

Language:

english

File:

PDF, 541 KB

english, 2008

49

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

Chengqi Wang, Shuyan Li, Lili Xi, Huanxiang Liu, Xiaojun Yao

Journal:

Year:

2011

Language:

english

File:

PDF, 485 KB

english, 2011

50

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

Dabo Pan, Huijun Sun, Chongliang Bai, Yulin Shen, Nengzhi Jin, Huanxiang Liu, Xiaojun Yao

Journal:

Journal of Molecular Modeling

Year:

2011

Language:

english

File:

PDF, 933 KB

english, 2011