Conformational Entropy of FK506 Binding to FKBP12 Determined by Nuclear Magnetic Resonance Relaxation and Molecular Dynamics Simulations

Gleb Solomentsev; Carl Diehl; Mikael Akke

doi:10.1021/acs.biochem.7b01256

Conformational Entropy of FK506 Binding to FKBP12 Determined by Nuclear Magnetic Resonance Relaxation and Molecular Dynamics Simulations

Biochemistry ◽

10.1021/acs.biochem.7b01256 ◽

2018 ◽

Vol 57 (9) ◽

pp. 1451-1461 ◽

Cited By ~ 6

Author(s):

Gleb Solomentsev ◽

Carl Diehl ◽

Mikael Akke

Keyword(s):

Molecular Dynamics ◽

Nuclear Magnetic Resonance ◽

Magnetic Resonance ◽

Molecular Dynamics Simulations ◽

Nuclear Magnetic Resonance Relaxation ◽

Conformational Entropy ◽

Resonance Relaxation ◽

Dynamics Simulations ◽

Nuclear Magnetic

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Barstar Has a Highly Dynamic Hydrophobic Core: Evidence from Molecular Dynamics Simulations and Nuclear Magnetic Resonance Relaxation Data†

Biochemistry ◽

10.1021/bi980552i ◽

1998 ◽

Vol 37 (32) ◽

pp. 11182-11192 ◽

Cited By ~ 44

Author(s):

Kam-Bo Wong ◽

Valerie Daggett

Keyword(s):

Molecular Dynamics ◽

Nuclear Magnetic Resonance ◽

Magnetic Resonance ◽

Molecular Dynamics Simulations ◽

Nuclear Magnetic Resonance Relaxation ◽

Hydrophobic Core ◽

Relaxation Data ◽

Resonance Relaxation ◽

Dynamics Simulations ◽

Nuclear Magnetic

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Key interactions in the immunoglobulin-like structure of apo-neocarzinostatin: Evidence from nuclear magnetic resonance relaxation data and molecular dynamics simulations

Protein Science ◽

10.1110/ps.12201 ◽

2008 ◽

Vol 10 (11) ◽

pp. 2228-2240 ◽

Cited By ~ 13

Author(s):

Nadia Izadi-Pruneyre ◽

Éric Quiniou ◽

Yves Blouquit ◽

Javier Perez ◽

Philippe Minard ◽

...

Keyword(s):

Molecular Dynamics ◽

Nuclear Magnetic Resonance ◽

Magnetic Resonance ◽

Molecular Dynamics Simulations ◽

Nuclear Magnetic Resonance Relaxation ◽

Relaxation Data ◽

Resonance Relaxation ◽

Dynamics Simulations ◽

Nuclear Magnetic

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Heterogeneous Structures of Ionic Liquids as Probed by CO Rotation with Nuclear Magnetic Resonance Relaxation Analysis and Molecular Dynamics Simulations

The Journal of Physical Chemistry B ◽

10.1021/acs.jpcb.0c08030 ◽

2020 ◽

Vol 124 (46) ◽

pp. 10465-10476

Author(s):

Takatsugu Endo ◽

Hiroki Sumida ◽

Kaori Fujii ◽

Kenji Takahashi ◽

Yoshifumi Kimura

Keyword(s):

Molecular Dynamics ◽

Nuclear Magnetic Resonance ◽

Ionic Liquids ◽

Magnetic Resonance ◽

Molecular Dynamics Simulations ◽

Nuclear Magnetic Resonance Relaxation ◽

Relaxation Analysis ◽

Heterogeneous Structures ◽

Resonance Relaxation ◽

Dynamics Simulations

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Correlation between changes in nuclear magnetic resonance order parameters and conformational entropy: Molecular dynamics simulations of native and denatured staphylococcal nuclease

Proteins Structure Function and Bioinformatics ◽

10.1002/(sici)1097-0134(20000201)38:2<123::aid-prot2>3.0.co;2-h ◽

2000 ◽

Vol 38 (2) ◽

pp. 123-133 ◽

Cited By ~ 25

Author(s):

James O. Wrabl ◽

David Shortle ◽

Thomas B. Woolf

Keyword(s):

Molecular Dynamics ◽

Nuclear Magnetic Resonance ◽

Magnetic Resonance ◽

Molecular Dynamics Simulations ◽

Staphylococcal Nuclease ◽

Order Parameters ◽

Conformational Entropy ◽

Dynamics Simulations ◽

Nuclear Magnetic

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Understanding the Nature of Nuclear Magnetic Resonance Relaxation by Means of Fast-Field-Cycling Relaxometry and Molecular Dynamics Simulations—The Validity of Relaxation Models

The Journal of Physical Chemistry Letters ◽

10.1021/acs.jpclett.0c00087 ◽

2020 ◽

Vol 11 (6) ◽

pp. 2165-2170 ◽

Cited By ~ 3

Author(s):

Philipp Honegger ◽

Viviane Overbeck ◽

Anne Strate ◽

Andreas Appelhagen ◽

Marion Sappl ◽

...

Keyword(s):

Molecular Dynamics ◽

Nuclear Magnetic Resonance ◽

Magnetic Resonance ◽

Molecular Dynamics Simulations ◽

Nuclear Magnetic Resonance Relaxation ◽

Field Cycling ◽

Resonance Relaxation ◽

Dynamics Simulations ◽

Fast Field ◽

Relaxation Models

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Conformational Analysis of Heparin-Analogue Pentasaccharides by Nuclear Magnetic Resonance Spectroscopy and Molecular Dynamics Simulations

Journal of Chemical Information and Modeling ◽

10.1021/acs.jcim.1c00200 ◽

2021 ◽

Author(s):

Gábor Balogh ◽

Tamás Gyöngyösi ◽

István Timári ◽

Mihály Herczeg ◽

Anikó Borbás ◽

...

Keyword(s):

Molecular Dynamics ◽

Nuclear Magnetic Resonance ◽

Magnetic Resonance ◽

Magnetic Resonance Spectroscopy ◽

Conformational Analysis ◽

Molecular Dynamics Simulations ◽

Nuclear Magnetic Resonance Spectroscopy ◽

Resonance Spectroscopy ◽

Dynamics Simulations ◽

Nuclear Magnetic

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Molecular Recognition of the Thomsen-Friedenreich Antigen–Threonine Conjugate by Adhesion/Growth Regulatory Galectin-3: Nuclear Magnetic Resonance Studies and Molecular Dynamics Simulations

Biochemistry ◽

10.1021/bi300761s ◽

2012 ◽

Vol 51 (37) ◽

pp. 7278-7289 ◽

Cited By ~ 25

Author(s):

Austin B. Yongye ◽

Luis Calle ◽

Ana Ardá ◽

Jesús Jiménez-Barbero ◽

Sabine André ◽

...

Keyword(s):

Molecular Dynamics ◽

Nuclear Magnetic Resonance ◽

Magnetic Resonance ◽

Molecular Recognition ◽

Molecular Dynamics Simulations ◽

Magnetic Resonance Studies ◽

Galectin 3 ◽

Dynamics Simulations ◽

Nuclear Magnetic

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Dynamic aspects of antibody:oligosaccharide complexes characterized by molecular dynamics simulations and saturation transfer difference nuclear magnetic resonance

Glycobiology ◽

10.1093/glycob/cwr059 ◽

2011 ◽

Vol 21 (12) ◽

pp. 1570-1579 ◽

Cited By ~ 13

Author(s):

François-Xavier Theillet ◽

Martin Frank ◽

Brigitte Vulliez-Le Normand ◽

Catherine Simenel ◽

Sylviane Hoos ◽

...

Keyword(s):

Molecular Dynamics ◽

Nuclear Magnetic Resonance ◽

Magnetic Resonance ◽

Molecular Dynamics Simulations ◽

Saturation Transfer ◽

Saturation Transfer Difference ◽

Dynamics Simulations ◽

Nuclear Magnetic

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Identification of Preferred Multimodal Ligand Binding Regions on IgG1 FC using Nuclear Magnetic Resonance and Molecular Dynamics Simulations

10.22541/au.159611515.59404427 ◽

2020 ◽

Author(s):

Ronak Gudhka ◽

Camille Bilodeau ◽

Scott McCallum ◽

Mark McCoy ◽

David Roush ◽

...

Keyword(s):

Molecular Dynamics ◽

Nuclear Magnetic Resonance ◽

Magnetic Resonance ◽

Ligand Binding ◽

Molecular Dynamics Simulations ◽

Binding Regions ◽

Dynamics Simulations ◽

Nuclear Magnetic

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Molecular Dynamics Simulations as a Complement to Nuclear Magnetic Resonance and X-Ray Diffraction Measurements

Methods in Membrane Lipids ◽

10.1385/1-59745-519-9:89 ◽

2007 ◽

pp. 89-102

Author(s):

Scott E. Feller

Keyword(s):

Molecular Dynamics ◽

Nuclear Magnetic Resonance ◽

Magnetic Resonance ◽

Molecular Dynamics Simulations ◽

X Ray Diffraction ◽

X Ray ◽

Dynamics Simulations ◽

Nuclear Magnetic

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