Molecular Modeling and Molecular Dynamics Simulation Studies of the GSK3β/ATP/Substrate Complex: Understanding the Unique P+4 Primed Phosphorylation Specificity for GSK3β Substrates

Shao-Yong Lu; Yong-Jun Jiang; Jian-Wei Zou; Tian-Xing Wu

doi:10.1021/ci100493j

Molecular Modeling and Molecular Dynamics Simulation Studies of the GSK3β/ATP/Substrate Complex: Understanding the Unique P+4 Primed Phosphorylation Specificity for GSK3β Substrates

Journal of Chemical Information and Modeling ◽

10.1021/ci100493j ◽

2011 ◽

Vol 51 (5) ◽

pp. 1025-1036 ◽

Cited By ~ 26

Author(s):

Shao-Yong Lu ◽

Yong-Jun Jiang ◽

Jian-Wei Zou ◽

Tian-Xing Wu

Keyword(s):

Molecular Dynamics ◽

Molecular Modeling ◽

Molecular Dynamics Simulation ◽

Dynamics Simulation ◽

Simulation Studies ◽

Substrate Complex

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Identification of natural compound inhibitors against Pf DXR: A hybrid structure‐based molecular modeling approach and molecular dynamics simulation studies

Journal of Cellular Biochemistry ◽

10.1002/jcb.28714 ◽

2019 ◽

Vol 120 (9) ◽

pp. 14531-14543 ◽

Cited By ~ 5

Author(s):

Anu Manhas ◽

Dhaval Patel ◽

Mohsin Y. Lone ◽

Prakash C. Jha

Keyword(s):

Molecular Dynamics ◽

Molecular Modeling ◽

Molecular Dynamics Simulation ◽

Natural Compound ◽

Hybrid Structure ◽

Dynamics Simulation ◽

Simulation Studies ◽

Modeling Approach

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Exploration of the selective binding mechanism of GSK3β via molecular modeling and molecular dynamics simulation studies

Medicinal Chemistry Research ◽

10.1007/s00044-020-02514-7 ◽

2020 ◽

Vol 29 (4) ◽

pp. 690-698

Author(s):

Linkai Mou ◽

Zilong Ma ◽

Xiaomin Meng ◽

Wenxing Li ◽

Shuai Liang ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Modeling ◽

Molecular Dynamics Simulation ◽

Dynamics Simulation ◽

Simulation Studies ◽

Binding Mechanism ◽

Selective Binding

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Molecular Modeling and Molecular Dynamics Simulation Studies on the Interactions of Hydroxylated Polychlorinated Biphenyls with Estrogen Receptor-β

Archives of Environmental Contamination and Toxicology ◽

10.1007/s00244-013-9916-2 ◽

2013 ◽

Vol 65 (3) ◽

pp. 357-367 ◽

Cited By ~ 3

Author(s):

Xiaolin Li ◽

Li Ye ◽

Xiaoxiang Wang ◽

Wei Shi ◽

XiangPing Qian ◽

...

Keyword(s):

Molecular Dynamics ◽

Estrogen Receptor ◽

Molecular Modeling ◽

Molecular Dynamics Simulation ◽

Polychlorinated Biphenyls ◽

Estrogen Receptor Β ◽

Dynamics Simulation ◽

Simulation Studies ◽

Hydroxylated Polychlorinated Biphenyls

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Theoretical investigation on the glycan-binding specificity ofAgrocybe cylindraceagalectin using molecular modeling and molecular dynamics simulation studies

Journal of Molecular Recognition ◽

10.1002/jmr.2468 ◽

2015 ◽

Vol 28 (9) ◽

pp. 528-538 ◽

Cited By ~ 7

Author(s):

Ponnusamy Parasuraman ◽

Veeramani Murugan ◽

Jeyasigamani F A Selvin ◽

M Michael Gromiha ◽

Kazuhiko Fukui ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Modeling ◽

Molecular Dynamics Simulation ◽

Theoretical Investigation ◽

Binding Specificity ◽

Dynamics Simulation ◽

Simulation Studies

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Molecular Modeling and Molecular Dynamics Simulation Studies of Delta-Notch Complex

Journal of Biomolecular Structure and Dynamics ◽

10.1080/073911011010524996 ◽

2011 ◽

Vol 29 (3) ◽

pp. 595-595

Author(s):

R. Majumder ◽

S. Roy ◽

A. R. Thakur

Keyword(s):

Molecular Dynamics ◽

Molecular Modeling ◽

Molecular Dynamics Simulation ◽

Dynamics Simulation ◽

Simulation Studies

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Understanding the regulation mechanisms of PAF receptor by agonists and antagonists: Molecular modeling and molecular dynamics simulation studies

Proteins Structure Function and Bioinformatics ◽

10.1002/prot.21213 ◽

2007 ◽

Vol 67 (1) ◽

pp. 41-52 ◽

Cited By ~ 15

Author(s):

Chunshan Gui ◽

Weiliang Zhu ◽

Gang Chen ◽

Xiaomin Luo ◽

Oi W. Liew ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Modeling ◽

Molecular Dynamics Simulation ◽

Dynamics Simulation ◽

Simulation Studies ◽

Regulation Mechanisms ◽

Paf Receptor

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Molecular Modeling and Molecular Dynamics Simulation Studies of Delta-Notch Complex

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2011.10507386 ◽

2011 ◽

Vol 29 (2) ◽

pp. 297-310 ◽

Cited By ~ 2

Author(s):

Riddhi Majumder ◽

Sujata Roy ◽

Ashoke Ranjan Thakur

Keyword(s):

Molecular Dynamics ◽

Molecular Modeling ◽

Molecular Dynamics Simulation ◽

Dynamics Simulation ◽

Simulation Studies

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Why does β-secretase zymogen possess catalytic activity? Molecular modeling and molecular dynamics simulation studies

Computational Biology and Chemistry ◽

10.1016/j.compbiolchem.2007.03.007 ◽

2007 ◽

Vol 31 (3) ◽

pp. 186-195 ◽

Cited By ~ 7

Author(s):

Zhili Zuo ◽

Chen Gang ◽

Hanjun Zou ◽

Puah Chum Mok ◽

Weiliang Zhu ◽

...

Keyword(s):

Molecular Dynamics ◽

Catalytic Activity ◽

Molecular Modeling ◽

Molecular Dynamics Simulation ◽

Dynamics Simulation ◽

Simulation Studies

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Molecular modeling and molecular dynamics simulation studies on pyrrolopyrimidine-based α-helix mimetic as dual inhibitors of MDM2 and MDMX

Journal of Molecular Graphics and Modelling ◽

10.1016/j.jmgm.2011.07.003 ◽

2011 ◽

Vol 30 ◽

pp. 167-178 ◽

Cited By ~ 16

Author(s):

Shao-Yong Lu ◽

Yong-Jun Jiang ◽

Jian-Wei Zou ◽

Tian-Xing Wu

Keyword(s):

Molecular Dynamics ◽

Molecular Modeling ◽

Molecular Dynamics Simulation ◽

Dynamics Simulation ◽

Simulation Studies ◽

Dual Inhibitors ◽

Α Helix

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The structural basis of the autoinhibition mechanism of glycogen synthase kinase 3β (GSK3β): molecular modeling and molecular dynamics simulation studies

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2019.1615988 ◽

2019 ◽

pp. 1-10 ◽

Cited By ~ 2

Author(s):

Linkai Mou ◽

Wenwen Dou ◽

Gang Meng ◽

Ke Sun ◽

Xiangyu Chen

Keyword(s):

Molecular Dynamics ◽

Molecular Modeling ◽

Molecular Dynamics Simulation ◽

Glycogen Synthase ◽

Dynamics Simulation ◽

Glycogen Synthase Kinase ◽

Structural Basis ◽

Simulation Studies ◽

Glycogen Synthase Kinase 3Β

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