Probing ligand binding modes of human cytochrome P450 2J2 by homology modeling, molecular dynamics simulation, and flexible molecular docking

Weihua Li; Yun Tang; Hong Liu; Jiagao Cheng; Weiliang Zhu; Hualiang Jiang

doi:10.1002/prot.21778

Probing ligand binding modes of human cytochrome P450 2J2 by homology modeling, molecular dynamics simulation, and flexible molecular docking

Proteins Structure Function and Bioinformatics ◽

10.1002/prot.21778 ◽

2008 ◽

Vol 71 (2) ◽

pp. 938-949 ◽

Cited By ~ 35

Author(s):

Weihua Li ◽

Yun Tang ◽

Hong Liu ◽

Jiagao Cheng ◽

Weiliang Zhu ◽

...

Keyword(s):

Molecular Dynamics ◽

Cytochrome P450 ◽

Molecular Docking ◽

Molecular Dynamics Simulation ◽

Ligand Binding ◽

Homology Modeling ◽

Dynamics Simulation ◽

Binding Modes ◽

Human Cytochrome

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Probing Ligand-Binding Modes and Binding Mechanisms of Benzoxazole-Based Amide Inhibitors with Soluble Epoxide Hydrolase by Molecular Docking and Molecular Dynamics Simulation

The Journal of Physical Chemistry B ◽

10.1021/jp304736e ◽

2012 ◽

Vol 116 (34) ◽

pp. 10219-10233 ◽

Cited By ~ 17

Author(s):

Hang Chen ◽

Ying Zhang ◽

Liang Li ◽

Ju-Guang Han

Keyword(s):

Molecular Dynamics ◽

Molecular Docking ◽

Molecular Dynamics Simulation ◽

Ligand Binding ◽

Epoxide Hydrolase ◽

Soluble Epoxide Hydrolase ◽

Dynamics Simulation ◽

Binding Modes ◽

Binding Mechanisms

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Microscopic Binding of M5 Muscarinic Acetylcholine Receptor with Antagonists by Homology Modeling, Molecular Docking, and Molecular Dynamics Simulation

The Journal of Physical Chemistry B ◽

10.1021/jp210579b ◽

2011 ◽

Vol 116 (1) ◽

pp. 532-541 ◽

Cited By ~ 10

Author(s):

Xiaoqin Huang ◽

Guangrong Zheng ◽

Chang-Guo Zhan

Keyword(s):

Molecular Dynamics ◽

Molecular Docking ◽

Molecular Dynamics Simulation ◽

Homology Modeling ◽

Acetylcholine Receptor ◽

Muscarinic Acetylcholine Receptor ◽

Dynamics Simulation ◽

Muscarinic Acetylcholine

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Identification of Ligand‐binding Hotspot Residues of CDK4 Using Molecular Docking and Molecular Dynamics Simulation

Bulletin of the Korean Chemical Society ◽

10.1002/bkcs.11873 ◽

2019 ◽

Vol 40 (10) ◽

pp. 1025-1032

Author(s):

Pavithra K. Balasubramanian ◽

Yeongjoon Lee ◽

Yangmee Kim

Keyword(s):

Molecular Dynamics ◽

Molecular Docking ◽

Molecular Dynamics Simulation ◽

Ligand Binding ◽

Dynamics Simulation

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Structural Insight into Tetrameric hTRPV1 from Homology Modeling, Molecular Docking, Molecular Dynamics Simulation, Virtual Screening, and Bioassay Validations

Journal of Chemical Information and Modeling ◽

10.1021/ci5007189 ◽

2015 ◽

Vol 55 (3) ◽

pp. 572-588 ◽

Cited By ~ 44

Author(s):

Zhiwei Feng ◽

Larry V. Pearce ◽

Xiaomeng Xu ◽

Xiaole Yang ◽

Peng Yang ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Docking ◽

Molecular Dynamics Simulation ◽

Virtual Screening ◽

Homology Modeling ◽

Dynamics Simulation ◽

Structural Insight ◽

Insight Into

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A mutant T1 lipase homology modeling, and its molecular docking and molecular dynamics simulation with fatty acids

Journal of Biotechnology ◽

10.1016/j.jbiotec.2021.06.024 ◽

2021 ◽

Author(s):

Xiaoli Qin ◽

Jinfeng Zhong ◽

Yonghua Wang

Keyword(s):

Molecular Dynamics ◽

Fatty Acids ◽

Molecular Docking ◽

Molecular Dynamics Simulation ◽

Homology Modeling ◽

Dynamics Simulation

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Homology modeling of human CCR5 and analysis of its binding properties through molecular docking and molecular dynamics simulation

Biochimica et Biophysica Acta (BBA) - Biomembranes ◽

10.1016/j.bbamem.2010.12.004 ◽

2011 ◽

Vol 1808 (3) ◽

pp. 802-817 ◽

Cited By ~ 42

Author(s):

Mohsen Shahlaei ◽

Armin Madadkar-Sobhani ◽

Karim Mahnam ◽

Afshin Fassihi ◽

Lotfollah Saghaie ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Docking ◽

Molecular Dynamics Simulation ◽

Homology Modeling ◽

Dynamics Simulation ◽

Binding Properties ◽

Human Ccr5

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Investigation of Active Compounds of Brucea Javanica In Treating Hypertension Using A Network Pharmacology‐Based Analysis Combined with Homology Modeling, Molecular Docking and Molecular Dynamics Simulation

ChemistrySelect ◽

10.1002/slct.202102801 ◽

2022 ◽

Vol 7 (1) ◽

Author(s):

Arwansyah Arwansyah ◽

Abdur Rahman Arif ◽

Irwan Ramli ◽

Hasrianti Hasrianti ◽

Isman Kurniawan ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Docking ◽

Molecular Dynamics Simulation ◽

Homology Modeling ◽

Dynamics Simulation ◽

Network Pharmacology ◽

Active Compounds ◽

Brucea Javanica

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Pharmacophore-directed Homology Modeling and Molecular Dynamics Simulation of G Protein-coupled Receptor: Study of Possible Binding Modes of 5-HT2CReceptor Agonists

Acta Biochimica et Biophysica Sinica ◽

10.1111/j.1745-7270.2007.00295.x ◽

2007 ◽

Vol 39 (6) ◽

pp. 413-422 ◽

Cited By ~ 8

Author(s):

Zhili ZUO ◽

Gang CHEN ◽

Xiaomin LUO ◽

Chummok PUAH ◽

Weiliang ZHU ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Homology Modeling ◽

G Protein ◽

Dynamics Simulation ◽

Binding Modes ◽

G Protein Coupled Receptor ◽

G Protein Coupled

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Probing the influence of ligand binding on cytochrome P450 enzyme remodeling and dynamics: Using molecular dynamics simulation to give insight into multiple cytochrome 2B4 structures

The FASEB Journal ◽

10.1096/fasebj.22.1_supplement.633.7 ◽

2008 ◽

Vol 22 (S1) ◽

Author(s):

Kiumars Shahrokh ◽

Garold S. Yost ◽

Thomas E. Cheatham

Keyword(s):

Molecular Dynamics ◽

Cytochrome P450 ◽

Molecular Dynamics Simulation ◽

Ligand Binding ◽

Dynamics Simulation ◽

Cytochrome P450 Enzyme ◽

P450 Enzyme ◽

Insight Into

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Insight into the Structure of Tetramer hTRPV1 from Homology Modeling, Molecular Docking, Molecular Dynamics Simulation and Virtual Screening

Biophysical Journal ◽

10.1016/j.bpj.2014.11.697 ◽

2015 ◽

Vol 108 (2) ◽

pp. 124a-125a

Author(s):

Zhiwei Feng

Keyword(s):

Molecular Dynamics ◽

Molecular Docking ◽

Molecular Dynamics Simulation ◽

Virtual Screening ◽

Homology Modeling ◽

Dynamics Simulation ◽

Insight Into

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