13C NMR Relaxation Analysis of Protein GB3 for the Assessment of Side Chain Dynamics Predictions by Current AMBER and CHARMM Force Fields

Janet S. Anderson; Griselda Hernández; David M. LeMaster

doi:10.1021/acs.jctc.0c00050

13C NMR Relaxation Analysis of Protein GB3 for the Assessment of Side Chain Dynamics Predictions by Current AMBER and CHARMM Force Fields

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.0c00050 ◽

2020 ◽

Vol 16 (5) ◽

pp. 2896-2913

Author(s):

Janet S. Anderson ◽

Griselda Hernández ◽

David M. LeMaster

Keyword(s):

13C Nmr ◽

Force Fields ◽

Nmr Relaxation ◽

Side Chain ◽

Chain Dynamics ◽

Relaxation Analysis ◽

Side Chain Dynamics

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Probing Protein Side Chain Dynamics Via 13C NMR Relaxation

Protein and Peptide Letters ◽

10.2174/092986611794653932 ◽

2011 ◽

Vol 18 (4) ◽

pp. 380-395 ◽

Cited By ~ 4

Author(s):

Daiwen Yang

Keyword(s):

13C Nmr ◽

Nmr Relaxation ◽

Side Chain ◽

Chain Dynamics ◽

Side Chain Dynamics

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Complex1H,13C-NMR relaxation and computer simulation study of side-chain dynamics in solid polylysine

Biopolymers ◽

10.1002/bip.20272 ◽

2005 ◽

Vol 78 (3) ◽

pp. 129-139 ◽

Cited By ~ 4

Author(s):

Alexey Krushelnitsky ◽

Detlef Reichert

Keyword(s):

Computer Simulation ◽

13C Nmr ◽

Simulation Study ◽

Nmr Relaxation ◽

Side Chain ◽

Computer Simulation Study ◽

Chain Dynamics ◽

Side Chain Dynamics

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Histidine side-chain dynamics and protonation monitored by 13C CPMG NMR relaxation dispersion

Journal of Biomolecular NMR ◽

10.1007/s10858-009-9332-0 ◽

2009 ◽

Vol 44 (4) ◽

pp. 225-233 ◽

Cited By ~ 15

Author(s):

Mathias A. S. Hass ◽

Ali Yilmaz ◽

Hans E. M. Christensen ◽

Jens J. Led

Keyword(s):

Nmr Relaxation ◽

Relaxation Dispersion ◽

Side Chain ◽

Chain Dynamics ◽

Side Chain Dynamics

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Side-Chain Dynamics of the Trifluoroacetone Cysteine Derivative Characterized by19F NMR Relaxation and Molecular Dynamics Simulations

The Journal of Physical Chemistry B ◽

10.1021/acs.jpcb.9b01741 ◽

2019 ◽

Vol 123 (17) ◽

pp. 3665-3671 ◽

Cited By ~ 3

Author(s):

Suad Rashid ◽

Brian L. Lee ◽

Benjamin Wajda ◽

Leo Spyracopoulos

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Nmr Relaxation ◽

Side Chain ◽

Chain Dynamics ◽

Cysteine Derivative ◽

Dynamics Simulations ◽

Side Chain Dynamics

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A Simple Approach to Analyzing Protein Side-Chain Dynamics from13C NMR Relaxation Data

Journal of Magnetic Resonance ◽

10.1006/jmre.1997.1310 ◽

1998 ◽

Vol 130 (2) ◽

pp. 329-334 ◽

Cited By ~ 9

Author(s):

Vladimir A. Daragan ◽

Kevin H. Mayo

Keyword(s):

Nmr Relaxation ◽

Simple Approach ◽

Side Chain ◽

Relaxation Data ◽

Chain Dynamics ◽

Side Chain Dynamics

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Probing Side-Chain Dynamics in Proteins by NMR Relaxation of Isolated 13C Magnetization Modes in 13CH3 Methyl Groups

The Journal of Physical Chemistry B ◽

10.1021/acs.jpcb.1c00989 ◽

2021 ◽

Author(s):

Vitali Tugarinov ◽

Alberto Ceccon ◽

G. Marius Clore

Keyword(s):

Nmr Relaxation ◽

Side Chain ◽

Methyl Groups ◽

Chain Dynamics ◽

Side Chain Dynamics

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NMR Relaxation and Molecular Dynamics Simulations of Side Chain Dynamics in Proteins

Biophysical Journal ◽

10.1016/j.bpj.2017.11.1892 ◽

2018 ◽

Vol 114 (3) ◽

pp. 339a

Author(s):

Falk Hoffmann ◽

Mengjun Xue ◽

Frans Mulder ◽

Lars Schäfer

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Nmr Relaxation ◽

Side Chain ◽

Chain Dynamics ◽

Dynamics Simulations ◽

Side Chain Dynamics

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A2H NMR Relaxation Experiment for the Measurement of the Time Scale of Methyl Side-Chain Dynamics in Large Proteins

Journal of the American Chemical Society ◽

10.1021/ja063071s ◽

2006 ◽

Vol 128 (38) ◽

pp. 12484-12489 ◽

Cited By ~ 20

Author(s):

Vitali Tugarinov ◽

Lewis E. Kay

Keyword(s):

Time Scale ◽

Nmr Relaxation ◽

Side Chain ◽

Chain Dynamics ◽

Large Proteins ◽

Relaxation Experiment ◽

Side Chain Dynamics

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Lysine Side-Chain Dynamics in the Binding Site of Homeodomain/DNA Complexes As Observed by NMR Relaxation Experiments and Molecular Dynamics Simulations

Biochemistry ◽

10.1021/acs.biochem.8b00195 ◽

2018 ◽

Vol 57 (19) ◽

pp. 2796-2813 ◽

Cited By ~ 4

Author(s):

Jamie M. Baird-Titus ◽

Mahendra Thapa ◽

Thomas Doerdelmann ◽

Kelly A. Combs ◽

Mark Rance

Keyword(s):

Molecular Dynamics ◽

Binding Site ◽

Nmr Relaxation ◽

Side Chain ◽

Dna Complexes ◽

Chain Dynamics ◽

Lysine Side Chain ◽

Relaxation Experiments ◽

Dynamics Simulations ◽

Side Chain Dynamics

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Lysine side-chain dynamics derived from 13C-multiplet NMR relaxation studies on di- and tripeptides

Journal of Biomolecular NMR ◽

10.1007/bf00182283 ◽

1995 ◽

Vol 5 (4) ◽

Cited By ~ 6

Author(s):

Dmitry Mikhailov ◽

VladimirA. Daragan ◽

KevinH. Mayo

Keyword(s):

Nmr Relaxation ◽

Side Chain ◽

Chain Dynamics ◽

Lysine Side Chain ◽

Relaxation Studies ◽

Side Chain Dynamics

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