Studies of the Mechanism of Selectivity of Protein Tyrosine Phosphatase 1B (PTP1B) Bidentate Inhibitors Using Molecular Dynamics Simulations and Free Energy Calculations

Lei Fang; Huai Zhang; Wei Cui; Mingjun Ji

doi:10.1021/ci800104s

Studies of the Mechanism of Selectivity of Protein Tyrosine Phosphatase 1B (PTP1B) Bidentate Inhibitors Using Molecular Dynamics Simulations and Free Energy Calculations

Journal of Chemical Information and Modeling ◽

10.1021/ci800104s ◽

2008 ◽

Vol 48 (10) ◽

pp. 2030-2041 ◽

Cited By ~ 21

Author(s):

Lei Fang ◽

Huai Zhang ◽

Wei Cui ◽

Mingjun Ji

Keyword(s):

Molecular Dynamics ◽

Free Energy ◽

Molecular Dynamics Simulations ◽

Protein Tyrosine Phosphatase ◽

Tyrosine Phosphatase ◽

Free Energy Calculations ◽

Protein Tyrosine Phosphatase 1B ◽

Energy Calculations ◽

Protein Tyrosine ◽

Dynamics Simulations

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Molecular Dynamics Simulations and Free Energy Calculations of a Novel Series of Protein Tyrosine Phosphatase 1B Difluoromethylenephosphonic Acid Inhibitors

Acta Physico-Chimica Sinica ◽

10.3866/pku.whxb200904271 ◽

2009 ◽

Vol 25 (04) ◽

pp. 668-676

Author(s):

CUI Wei ◽

◽

Keyword(s):

Molecular Dynamics ◽

Free Energy ◽

Molecular Dynamics Simulations ◽

Protein Tyrosine Phosphatase ◽

Tyrosine Phosphatase ◽

Free Energy Calculations ◽

Protein Tyrosine Phosphatase 1B ◽

Energy Calculations ◽

Protein Tyrosine ◽

Dynamics Simulations

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ChemInform Abstract: Studies of the Mechanism of Selectivity of Protein Tyrosine Phosphatase 1B (PTP1B) Bidentate Inhibitors Using Molecular Dynamics Simulations and Free Energy Calculations.

ChemInform ◽

10.1002/chin.200904219 ◽

2009 ◽

Vol 40 (4) ◽

Author(s):

Lei Fang ◽

Huai Zhang ◽

Wei Cui ◽

Mingjun Ji

Keyword(s):

Molecular Dynamics ◽

Free Energy ◽

Molecular Dynamics Simulations ◽

Protein Tyrosine Phosphatase ◽

Tyrosine Phosphatase ◽

Free Energy Calculations ◽

Protein Tyrosine Phosphatase 1B ◽

Energy Calculations ◽

Protein Tyrosine ◽

Dynamics Simulations

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Targeting protein tyrosine phosphatase to unravel possible inhibitors for Streptococcus pneumoniae using molecular docking, molecular dynamics simulations coupled with free energy calculations

Life Sciences ◽

10.1016/j.lfs.2020.118621 ◽

2021 ◽

Vol 264 ◽

pp. 118621

Author(s):

Zainab Zaman ◽

Sara Khan ◽

Faisal Nouroz ◽

Umar Farooq ◽

Akasha Urooj

Keyword(s):

Molecular Dynamics ◽

Free Energy ◽

Molecular Docking ◽

Streptococcus Pneumoniae ◽

Molecular Dynamics Simulations ◽

Protein Tyrosine Phosphatase ◽

Tyrosine Phosphatase ◽

Free Energy Calculations ◽

Energy Calculations ◽

Dynamics Simulations

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Exploring the allosteric mechanism of protein tyrosine phosphatase 1B by molecular dynamics simulations

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2019.1682049 ◽

2019 ◽

Vol 38 (13) ◽

pp. 4040-4047

Author(s):

Quan Wang ◽

Xue-Qi Fu ◽

Qing-Chuan Zheng

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Protein Tyrosine Phosphatase ◽

Tyrosine Phosphatase ◽

Protein Tyrosine Phosphatase 1B ◽

Protein Tyrosine ◽

Allosteric Mechanism ◽

Dynamics Simulations

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Molecular Dynamics Simulations of Protein-Tyrosine Phosphatase 1B. I. Ligand-Induced Changes in the Protein Motions

Biophysical Journal ◽

10.1016/s0006-3495(99)76907-9 ◽

1999 ◽

Vol 77 (1) ◽

pp. 505-515 ◽

Cited By ~ 37

Author(s):

Günther H. Peters ◽

Thomas M. Frimurer ◽

Jannik N. Andersen ◽

Ole H. Olsen

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Protein Tyrosine Phosphatase ◽

Tyrosine Phosphatase ◽

Protein Tyrosine Phosphatase 1B ◽

Protein Tyrosine ◽

Protein Motions ◽

Dynamics Simulations ◽

Induced Changes

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Molecular dynamics simulations of interaction between protein-tyrosine phosphatase 1B and a bidentate inhibitor1

Acta Pharmacologica Sinica ◽

10.1111/j.1745-7254.2006.00251.x ◽

2006 ◽

Vol 27 (1) ◽

pp. 100-110 ◽

Cited By ~ 16

Author(s):

Gui-xia LIU ◽

Jin-zhi TAN ◽

Chun-ying NIU ◽

Jian-hua SHEN ◽

Xiao-min LUO ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Protein Tyrosine Phosphatase ◽

Tyrosine Phosphatase ◽

Protein Tyrosine Phosphatase 1B ◽

Protein Tyrosine ◽

Dynamics Simulations

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Molecular Dynamics Simulations of Protein-Tyrosine Phosphatase 1B. II. Substrate-Enzyme Interactions and Dynamics

Biophysical Journal ◽

10.1016/s0006-3495(00)76768-3 ◽

2000 ◽

Vol 78 (5) ◽

pp. 2191-2200 ◽

Cited By ~ 34

Author(s):

Günther H. Peters ◽

Thomas M. Frimurer ◽

Jannik N. Andersen ◽

Ole H. Olsen

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Protein Tyrosine Phosphatase ◽

Tyrosine Phosphatase ◽

Protein Tyrosine Phosphatase 1B ◽

Protein Tyrosine ◽

Dynamics Simulations

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Computational revelation of binding mechanisms of inhibitors to endocellular protein tyrosine phosphatase 1B using molecular dynamics simulations

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2017.1394221 ◽

2017 ◽

Vol 36 (14) ◽

pp. 3636-3650 ◽

Cited By ~ 11

Author(s):

Fangfang Yan ◽

Xinguo Liu ◽

Shaolong Zhang ◽

Jing Su ◽

Qinggang Zhang ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Protein Tyrosine Phosphatase ◽

Tyrosine Phosphatase ◽

Protein Tyrosine Phosphatase 1B ◽

Protein Tyrosine ◽

Dynamics Simulations ◽

Binding Mechanisms

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Cytochrome P450 3A4 Inhibition by Ketoconazole: Tackling the Problem of Ligand Cooperativity Using Molecular Dynamics Simulations and Free-Energy Calculations

Journal of Chemical Information and Modeling ◽

10.1021/ci300118x ◽

2012 ◽

Vol 52 (6) ◽

pp. 1573-1582 ◽

Cited By ~ 59

Author(s):

Urban Bren ◽

Chris Oostenbrink

Keyword(s):

Molecular Dynamics ◽

Free Energy ◽

Cytochrome P450 ◽

Molecular Dynamics Simulations ◽

Free Energy Calculations ◽

Cytochrome P450 3A4 ◽

Energy Calculations ◽

Dynamics Simulations

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Computational investigation of the HIV-1 Rev multimerization using molecular dynamics simulations and binding free energy calculations

Proteins Structure Function and Bioinformatics ◽

10.1002/prot.24057 ◽

2012 ◽

Vol 80 (6) ◽

pp. 1633-1646 ◽

Cited By ~ 6

Author(s):

Tom Venken ◽

Dirk Daelemans ◽

Marc De Maeyer ◽

Arnout Voet

Keyword(s):

Molecular Dynamics ◽

Free Energy ◽

Molecular Dynamics Simulations ◽

Binding Free Energy ◽

Free Energy Calculations ◽

Computational Investigation ◽

Energy Calculations ◽

Binding Free Energy Calculations ◽

Dynamics Simulations ◽

Hiv 1

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