Homology Modeling Using Multiple Molecular Dynamics Simulations and Docking Studies of the Human Androgen Receptor Ligand Binding Domain Bound to Testosterone and Nonsteroidal Ligands†

Craig A. Marhefka; Bob M. Moore; Thomas C. Bishop; Leonid Kirkovsky; Arnab Mukherjee; James T. Dalton; Duane D. Miller

doi:10.1021/jm0005353

Homology Modeling Using Multiple Molecular Dynamics Simulations and Docking Studies of the Human Androgen Receptor Ligand Binding Domain Bound to Testosterone and Nonsteroidal Ligands†

Journal of Medicinal Chemistry ◽

10.1021/jm0005353 ◽

2001 ◽

Vol 44 (11) ◽

pp. 1729-1740 ◽

Cited By ~ 59

Author(s):

Craig A. Marhefka ◽

Bob M. Moore ◽

Thomas C. Bishop ◽

Leonid Kirkovsky ◽

Arnab Mukherjee ◽

...

Keyword(s):

Molecular Dynamics ◽

Androgen Receptor ◽

Ligand Binding ◽

Homology Modeling ◽

Molecular Dynamics Simulations ◽

Docking Studies ◽

Binding Domain ◽

Receptor Ligand ◽

Dynamics Simulations ◽

Human Androgen Receptor

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Homology modeling and molecular dynamics simulations of the glycine receptor ligand binding domain

Proteins Structure Function and Bioinformatics ◽

10.1002/prot.21251 ◽

2007 ◽

Vol 67 (4) ◽

pp. 950-960 ◽

Cited By ~ 19

Author(s):

Kirill Speranskiy ◽

Michael Cascio ◽

Maria Kurnikova

Keyword(s):

Molecular Dynamics ◽

Ligand Binding ◽

Homology Modeling ◽

Molecular Dynamics Simulations ◽

Glycine Receptor ◽

Binding Domain ◽

Ligand Binding Domain ◽

Receptor Ligand ◽

Dynamics Simulations

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Molecular dynamics simulations and molecular flooding studies of the retinoid X-receptor ligand binding domain

Journal of Molecular Modeling ◽

10.1007/s00894-017-3260-9 ◽

2017 ◽

Vol 23 (3) ◽

Cited By ~ 3

Author(s):

Geoffrey M. Gray ◽

Ning Ma ◽

Carl E. Wagner ◽

Arjan van der Vaart

Keyword(s):

Molecular Dynamics ◽

Ligand Binding ◽

Molecular Dynamics Simulations ◽

Binding Domain ◽

Ligand Binding Domain ◽

Retinoid X Receptor ◽

Receptor Ligand ◽

Dynamics Simulations

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Molecular dynamics simulations of the conformational changes of the glutamate receptor ligand-binding core in the presence of glutamate and kainate

Proteins Structure Function and Bioinformatics ◽

10.1002/prot.1111 ◽

2001 ◽

Vol 44 (4) ◽

pp. 460-469 ◽

Cited By ~ 28

Author(s):

Jesús Mendieta ◽

Galo Ramírez ◽

Federico Gago

Keyword(s):

Molecular Dynamics ◽

Ligand Binding ◽

Molecular Dynamics Simulations ◽

Glutamate Receptor ◽

Conformational Changes ◽

Receptor Ligand ◽

Binding Core ◽

Dynamics Simulations

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Toward Selective Histone Deacetylase Inhibitor Design: Homology Modeling, Docking Studies, and Molecular Dynamics Simulations of Human Class I Histone Deacetylases

Journal of Medicinal Chemistry ◽

10.1021/jm0505011 ◽

2005 ◽

Vol 48 (22) ◽

pp. 6936-6947 ◽

Cited By ~ 146

Author(s):

Di-Fei Wang ◽

Paul Helquist ◽

Norbert L. Wiech ◽

Olaf Wiest

Keyword(s):

Molecular Dynamics ◽

Homology Modeling ◽

Molecular Dynamics Simulations ◽

Histone Deacetylase ◽

Histone Deacetylase Inhibitor ◽

Histone Deacetylases ◽

Docking Studies ◽

Human Class ◽

Deacetylase Inhibitor ◽

Dynamics Simulations

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Comparison of crystal structures of human androgen receptor ligand-binding domain complexed with various agonists reveals molecular determinants responsible for binding affinity

Protein Science ◽

10.1110/ps.051905906 ◽

2006 ◽

Vol 15 (5) ◽

pp. 987-999 ◽

Cited By ~ 149

Author(s):

Karine Pereira de Jésus-Tran ◽

Pierre-Luc Côté ◽

Line Cantin ◽

Jonathan Blanchet ◽

Fernand Labrie ◽

...

Keyword(s):

Androgen Receptor ◽

Ligand Binding ◽

Crystal Structures ◽

Binding Affinity ◽

Binding Domain ◽

Ligand Binding Domain ◽

Receptor Ligand ◽

Molecular Determinants ◽

Human Androgen Receptor

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Structural Changes Due to Antagonist Binding in Ligand Binding Pocket of Androgen Receptor Elucidated Through Molecular Dynamics Simulations

Frontiers in Pharmacology ◽

10.3389/fphar.2018.00492 ◽

2018 ◽

Vol 9 ◽

Cited By ~ 10

Author(s):

Sugunadevi Sakkiah ◽

Rebecca Kusko ◽

Bohu Pan ◽

Wenjing Guo ◽

Weigong Ge ◽

...

Keyword(s):

Molecular Dynamics ◽

Androgen Receptor ◽

Ligand Binding ◽

Molecular Dynamics Simulations ◽

Structural Changes ◽

Binding Pocket ◽

Ligand Binding Pocket ◽

Antagonist Binding ◽

Dynamics Simulations

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Molecular dynamics simulations of the human CAR ligand-binding domain: deciphering the molecular basis for constitutive activity

Journal of Molecular Modeling ◽

10.1007/s00894-004-0227-4 ◽

2004 ◽

Vol 11 (1) ◽

pp. 69-79 ◽

Cited By ~ 18

Author(s):

Björn Windshügel ◽

Johanna Jyrkkärinne ◽

Antti Poso ◽

Paavo Honkakoski ◽

Wolfgang Sippl

Keyword(s):

Molecular Dynamics ◽

Ligand Binding ◽

Molecular Dynamics Simulations ◽

Molecular Basis ◽

Binding Domain ◽

Ligand Binding Domain ◽

Constitutive Activity ◽

Dynamics Simulations

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Detection of persistent organic pollutants binding modes with androgen receptor ligand binding domain by docking and molecular dynamics

BMC Structural Biology ◽

10.1186/1472-6807-13-16 ◽

2013 ◽

Vol 13 (1) ◽

pp. 16 ◽

Cited By ~ 5

Author(s):

Xian Xu ◽

Ji Su ◽

Anna Bizzarri ◽

Salvatore Cannistraro ◽

Ming Liu ◽

...

Keyword(s):

Molecular Dynamics ◽

Androgen Receptor ◽

Ligand Binding ◽

Organic Pollutants ◽

Persistent Organic Pollutants ◽

Binding Domain ◽

Ligand Binding Domain ◽

Binding Modes ◽

Receptor Ligand

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Activation Function 2 in the Human Androgen Receptor Ligand Binding Domain Mediates Interdomain Communication with the NH2-terminal Domain

Journal of Biological Chemistry ◽

10.1074/jbc.274.52.37219 ◽

1999 ◽

Vol 274 (52) ◽

pp. 37219-37225 ◽

Cited By ~ 246

Author(s):

Bin He ◽

Jon A. Kemppainen ◽

Johannes J. Voegel ◽

Hinrich Gronemeyer ◽

Elizabeth M. Wilson

Keyword(s):

Androgen Receptor ◽

Ligand Binding ◽

Activation Function ◽

Binding Domain ◽

Ligand Binding Domain ◽

Receptor Ligand ◽

Terminal Domain ◽

Human Androgen Receptor ◽

Interdomain Communication

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Molecular Dynamics Simulations of the Ligand-Binding Domain of the Ionotropic Glutamate Receptor GluR2

Biophysical Journal ◽

10.1016/s0006-3495(02)75430-1 ◽

2002 ◽

Vol 82 (2) ◽

pp. 676-683 ◽

Cited By ~ 62

Author(s):

Yalini Arinaminpathy ◽

Mark S.P. Sansom ◽

Philip C. Biggin

Keyword(s):

Molecular Dynamics ◽

Ligand Binding ◽

Molecular Dynamics Simulations ◽

Glutamate Receptor ◽

Binding Domain ◽

Ligand Binding Domain ◽

Ionotropic Glutamate Receptor ◽

Dynamics Simulations

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