Related ArticlesLocal Isotropic Diffusion Approximation for Coupled Internal and Overall Molecular Motions in NMR Spin Relaxation.
J Phys Chem B. 2014 Aug 28;
Authors: Gill ML, Palmer AG
Abstract
The present work demonstrates that NMR spin relaxation rate constants for molecules interconverting between states with different diffusion tensors can be modeled theoretically by combining orientational correlation functions for exchanging spherical molecules with locally isotropic approximations for the diffusion anisotropic tensors. The resulting expressions are validated by comparison with correlation functions obtained by Monte Carlo simulations and are accurate for moderate degrees of diffusion anisotropy typically encountered in investigations of globular proteins. The results are complementary to an elegant, but more complex, formalism that is accurate for all degrees of diffusion anisotropy [Y. Ryabov, G. M. Clore, and C. D. Schwieters, J. Chem. Phys. 136, 034108 (2012)].
PMID: 25167331 [PubMed - as supplied by publisher]
[NMR paper] NMR Relaxation in Proteins with Fast Internal Motions and Slow Conformational Exchange: Model Free Framework and Markov State Simulations.
NMR Relaxation in Proteins with Fast Internal Motions and Slow Conformational Exchange: Model Free Framework and Markov State Simulations.
NMR Relaxation in Proteins with Fast Internal Motions and Slow Conformational Exchange: Model Free Framework and Markov State Simulations.
J Phys Chem B. 2013 May 2;
Authors: Xia J, Deng NJ, Levy RM
Abstract
Calculating NMR relaxation effects for proteins with dynamics on multiple timescales generally requires very long trajectories based on conventional molecular dynamics simulations. In this report,...
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Spin-Transfer Pathwaysin Paramagnetic Lithium Transition-MetalPhosphates from Combined Broadband Isotropic Solid-State MAS NMR Spectroscopyand DFT Calculations
Spin-Transfer Pathwaysin Paramagnetic Lithium Transition-MetalPhosphates from Combined Broadband Isotropic Solid-State MAS NMR Spectroscopyand DFT Calculations
Raphae?le J. Cle?ment, Andrew J. Pell, Derek S. Middlemiss, Fiona C. Strobridge, Joel K. Miller, M. Stanley Whittingham, Lyndon Emsley, Clare P. Grey and Guido Pintacuda
http://pubs.acs.org/appl/literatum/publisher/achs/journals/content/jacsat/0/jacsat.ahead-of-print/ja306876u/aop/images/medium/ja-2012-06876u_0007.gif
Journal of the American Chemical Society
DOI: 10.1021/ja306876u...
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10-10-2012 03:14 PM
The description of protein internal motions aids selection of ligand binding poses by the INPHARMA method
The description of protein internal motions aids selection of ligand binding poses by the INPHARMA method
Abstract Protein internal motions influence observables of NMR experiments. The effect of internal motions occurring at the sub-nanosecond timescale can be described by NMR order parameters. Here, we report that the use of order parameters derived from Molecular Dynamics (MD) simulations of two holo-structures of Protein Kinase A increase the discrimination power of INPHARMA, an NMR based methodology that selects docked ligand orientations by maximizing the correlation of...
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09-24-2012 01:02 AM
Nuclear spin relaxation in isotropic and anisotropic media
Nuclear spin relaxation in isotropic and anisotropic media
Publication year: 2010
Source:Progress in Nuclear Magnetic Resonance Spectroscopy, Volume 57, Issue 2</br>
Matthew P. Nicholas, Ertan Eryilmaz, Fabien Ferrage, David Cowburn, Ranajeet Ghose</br>
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[NMR paper] Characterization of the internal motions of a chimeric protein by 13C NMR highlights
Characterization of the internal motions of a chimeric protein by 13C NMR highlights the important dynamic consequences of the engineering on a millisecond time scale.
Related Articles Characterization of the internal motions of a chimeric protein by 13C NMR highlights the important dynamic consequences of the engineering on a millisecond time scale.
Eur J Biochem. 2000 Nov;267(22):6519-33
Authors: Wolff N, Guenneugues M, Gilquin B, Drakopoulou E, Vita C, Ménez A, Zinn-Justin S
By transferring the central curaremimetic beta hairpin of the...
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11-19-2010 08:29 PM
[NMR paper] Internal motions of apo-neocarzinostatin as studied by 13C NMR methine relaxation at
Internal motions of apo-neocarzinostatin as studied by 13C NMR methine relaxation at natural abundance.
Related Articles Internal motions of apo-neocarzinostatin as studied by 13C NMR methine relaxation at natural abundance.
J Biomol NMR. 1995 Apr;5(3):233-44
Authors: Mispelter J, Lefèvre C, Adjadj E, Quiniou E, Favaudon V
Dynamics of the backbone and some side chains of apo-neocarzinostatin, a 10.7 kDa carrier protein, have been studied from 13C relaxation rates R1, R2 and steady-state 13C-(1H) NOEs, measured at natural abundance. Relaxation...
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08-22-2010 03:41 AM
Nuclear Spin Relaxation in Isotropic and Anisotropic Media
Nuclear Spin Relaxation in Isotropic and Anisotropic Media
Publication year: 2010
Source: Progress in Nuclear Magnetic Resonance Spectroscopy, In Press, Accepted Manuscript, Available online 29 April 2010</br>
Matthew P., Nicholas , Ertan, Eryilmaz , Fabien, Ferrage , David, Cowburn , Ranajeet, Ghose</br>
We present a unified framework to describe nuclear spin relaxation in isotropic and anisotropic solutions for single-domain diffusers. All expressions, diffusion and net spin-relaxation theory are derived ab initio. Complete analytical expressions are provided wherever...
Local Isotropic Diffusion Approximation for Coupled Internal and Overall Molecular Motions in NMR Spin Relaxation.
Linear Mode
