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

Glycogen Synthase ◽

Dynamics Simulation ◽

Glycogen Synthase Kinase ◽

Structural Basis ◽

Simulation Studies ◽

Glycogen Synthase Kinase 3Β

Molecular Dynamics Simulation of Significant Roles of Structural Water Molecules in Glycogen Synthase Kinase-3β

Acta Physico-Chimica Sinica ◽

10.3866/pku.whxb20090405 ◽

2009 ◽

Vol 25 (04) ◽

pp. 635-639

Author(s):

SUN Hao ◽

◽

Keyword(s):

Molecular Dynamics ◽

Glycogen Synthase ◽

Dynamics Simulation ◽

Glycogen Synthase Kinase ◽

Water Molecules ◽

Glycogen Synthase Kinase 3Β ◽

Structural Water

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 ◽

Natural Compound ◽

Hybrid Structure ◽

Dynamics Simulation ◽

Simulation Studies ◽

Modeling Approach

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 ◽

Dynamics Simulation ◽

Simulation Studies ◽

Binding Mechanism ◽

Selective Binding

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 ◽

Hydroxylated Polychlorinated Biphenyls

Polychlorinated Biphenyls ◽

Estrogen Receptor Β ◽

Dynamics Simulation ◽

Simulation Studies ◽

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 ◽

Theoretical Investigation ◽

Binding Specificity ◽

Dynamics Simulation ◽

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 ◽

Dynamics Simulation ◽

Simulation Studies ◽

Substrate Complex

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 ◽

Dynamics Simulation ◽

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 ◽

Dynamics Simulation ◽

Simulation Studies ◽

Regulation Mechanisms ◽

Paf Receptor

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 ◽

Dynamics Simulation ◽

Structural Basis for Low-Affinity Binding of Non-R2 Carboxylate-Substituted Tricyclic Quinoline Analogs to CK2α: Comparative Molecular Dynamics Simulation Studies

Chemical Biology & Drug Design ◽

10.1111/cbdd.12372 ◽

2014 ◽

Vol 85 (2) ◽

pp. 189-200 ◽

Cited By ~ 6

Author(s):

Yue Zhou ◽

Xitao Li ◽

Na Zhang ◽

Rugang Zhong

Keyword(s):

Molecular Dynamics ◽

Dynamics Simulation ◽

Structural Basis ◽

Affinity Binding ◽