Probing Protein Dynamics Using Multifield Variable Temperature NMR Relaxation and Molecular Dynamics Simulation

Baptiste Busi; Jayasubba Reddy Yarava; Albert Hofstetter; Nicola Salvi; Diane Cala-De Paepe; Józef R. Lewandowski; Martin Blackledge; Lyndon Emsley

doi:10.1021/acs.jpcb.8b08578

Probing Protein Dynamics Using Multifield Variable Temperature NMR Relaxation and Molecular Dynamics Simulation

The Journal of Physical Chemistry B ◽

10.1021/acs.jpcb.8b08578 ◽

2018 ◽

Vol 122 (42) ◽

pp. 9697-9702 ◽

Cited By ~ 3

Author(s):

Baptiste Busi ◽

Jayasubba Reddy Yarava ◽

Albert Hofstetter ◽

Nicola Salvi ◽

Diane Cala-De Paepe ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Protein Dynamics ◽

Variable Temperature ◽

Nmr Relaxation ◽

Dynamics Simulation

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A comparison of15N NMR relaxation measurements with a molecular dynamics simulation: Backbone dynamics of the glucocorticoid receptor DNA-binding domain

Proteins Structure Function and Bioinformatics ◽

10.1002/prot.340170406 ◽

1993 ◽

Vol 17 (4) ◽

pp. 375-390 ◽

Cited By ~ 40

Author(s):

Mats A. L. Eriksson ◽

Helena Berglund ◽

Torleif Härd ◽

Lennart Nilsson

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Dna Binding ◽

Glucocorticoid Receptor ◽

Nmr Relaxation ◽

Binding Domain ◽

Dynamics Simulation ◽

Backbone Dynamics ◽

Dna Binding Domain ◽

Relaxation Measurements

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Molecular dynamics simulation of NMR relaxation rates and slow dynamics in lipid bilayers

The Journal of Chemical Physics ◽

10.1063/1.1389469 ◽

2001 ◽

Vol 115 (10) ◽

pp. 4938-4950 ◽

Cited By ~ 87

Author(s):

Erik Lindahl ◽

Olle Edholm

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Lipid Bilayers ◽

Nmr Relaxation ◽

Dynamics Simulation ◽

Relaxation Rates ◽

Slow Dynamics

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Solution Structure of a Type 1 H Antigen Trisaccharide at a Micellar Surface: NMR Relaxation and Molecular Dynamics Simulation Studies

The Journal of Physical Chemistry B ◽

10.1021/jp0136462 ◽

2002 ◽

Vol 106 (20) ◽

pp. 5275-5280 ◽

Cited By ~ 9

Author(s):

Kristina Lycknert ◽

Torgny Rundlöf ◽

Göran Widmalm

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Solution Structure ◽

Nmr Relaxation ◽

Dynamics Simulation ◽

Simulation Studies

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Clathrate formation and dissociation in vapor/water/ice/hydrate systems in SBA-15, sol–gel and CPG porous media, as probed by NMR relaxation, novel protocol NMR cryoporometry, neutron scattering and ab initio quantum–mechanical molecular dynamics simulation

Magnetic Resonance Imaging ◽

10.1016/j.mri.2006.11.022 ◽

2007 ◽

Vol 25 (4) ◽

pp. 533-536 ◽

Cited By ~ 23

Author(s):

J. Beau W. Webber ◽

Ross Anderson ◽

John H. Strange ◽

Bahman Tohidi

Keyword(s):

Molecular Dynamics ◽

Porous Media ◽

Molecular Dynamics Simulation ◽

Sol Gel ◽

Nmr Relaxation ◽

Dynamics Simulation ◽

Quantum Mechanical ◽

Clathrate Formation ◽

Water Ice ◽

Nmr Cryoporometry

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Model-free Analysis of Protein Dynamics: Assessment of Accuracy and Model Selection Protocols Based on Molecular Dynamics Simulation

Journal of Biomolecular NMR ◽

10.1023/b:jnmr.0000032504.70912.58 ◽

2004 ◽

Vol 29 (3) ◽

pp. 243-257 ◽

Cited By ~ 49

Author(s):

Jianhan Chen ◽

Charles L. Brooks, III ◽

Peter E. Wright

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Model Selection ◽

Protein Dynamics ◽

Dynamics Simulation ◽

Model Free

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Internal dynamics of d(CGCAAATTTGCG) 2 : a comparison of NMR relaxation measurements with a molecular dynamics simulation

European Biophysics Journal ◽

10.1007/s002490050076 ◽

1997 ◽

Vol 26 (3) ◽

pp. 239-245 ◽

Cited By ~ 5

Author(s):

F. Gaudin ◽

D. Genest ◽

G. Lancelot

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Nmr Relaxation ◽

Dynamics Simulation ◽

Internal Dynamics ◽

Relaxation Measurements

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Protein Dynamics in Organic Media at Varying Water Activity Studied by Molecular Dynamics Simulation

The Journal of Physical Chemistry B ◽

10.1021/jp211054u ◽

2012 ◽

Vol 116 (8) ◽

pp. 2575-2585 ◽

Cited By ~ 40

Author(s):

Rasmus Wedberg ◽

Jens Abildskov ◽

Günther H. Peters

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Protein Dynamics ◽

Water Activity ◽

Dynamics Simulation ◽

Organic Media

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Fractional protein dynamics seen by nuclear magnetic resonance spectroscopy: Relating molecular dynamics simulation and experiment

The Journal of Chemical Physics ◽

10.1063/1.3486195 ◽

2010 ◽

Vol 133 (14) ◽

pp. 145101 ◽

Cited By ~ 26

Author(s):

Vania Calandrini ◽

Daniel Abergel ◽

Gerald R. Kneller

Keyword(s):

Molecular Dynamics ◽

Nuclear Magnetic Resonance ◽

Molecular Dynamics Simulation ◽

Magnetic Resonance ◽

Magnetic Resonance Spectroscopy ◽

Nuclear Magnetic Resonance Spectroscopy ◽

Protein Dynamics ◽

Dynamics Simulation ◽

Resonance Spectroscopy ◽

Simulation And Experiment

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Rotational and translational dynamics and their relation to hydrogen bond lifetimes in an ionic liquid by means of NMR relaxation time experiments and molecular dynamics simulation

The Journal of Chemical Physics ◽

10.1063/1.5011804 ◽

2018 ◽

Vol 148 (19) ◽

pp. 193843 ◽

Cited By ~ 9

Author(s):

Anne Strate ◽

Jan Neumann ◽

Viviane Overbeck ◽

Anne-Marie Bonsa ◽

Dirk Michalik ◽

...

Keyword(s):

Molecular Dynamics ◽

Hydrogen Bond ◽

Ionic Liquid ◽

Relaxation Time ◽

Molecular Dynamics Simulation ◽

Nmr Relaxation ◽

Dynamics Simulation ◽

Nmr Relaxation Time

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Hydration-Dependent Protein Dynamics Revealed by Molecular Dynamics Simulation of Crystalline Staphylococcal Nuclease

The Journal of Physical Chemistry B ◽

10.1021/jp710039p ◽

2008 ◽

Vol 112 (11) ◽

pp. 3522-3528 ◽

Cited By ~ 10

Author(s):

Yasumasa Joti ◽

Hiroshi Nakagawa ◽

Mikio Kataoka ◽

Akio Kitao

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Protein Dynamics ◽

Staphylococcal Nuclease ◽

Dynamics Simulation ◽

Dependent Protein

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