Publication year: 2010 Source: Progress in Nuclear Magnetic Resonance Spectroscopy, In Press, Accepted Manuscript, Available online 22 October 2010
Julio C., Facelli
Combining NMR ensembles and molecular dynamics simulations provides more realistic models of protein structures in solution and leads to better chemical shift prediction
Combining NMR ensembles and molecular dynamics simulations provides more realistic models of protein structures in solution and leads to better chemical shift prediction
Abstract While chemical shifts are invaluable for obtaining structural information from proteins, they also offer one of the rare ways to obtain information about protein dynamics. A necessary tool in transforming chemical shifts into structural and dynamic information is chemical shift prediction. In our previous work we developed a method for 4D prediction of protein 1H chemical shifts in which molecular motions, the...
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Ultrahigh resolution protein structures using NMR chemical shift tensors [Biophysics and Computational Biology]
Ultrahigh resolution protein structures using NMR chemical shift tensors
Wylie, B. J., Sperling, L. J., Nieuwkoop, A. J., Franks, W. T., Oldfield, E., Rienstra, C. M....
Date: 2011-10-11
NMR chemical shift tensors (CSTs) in proteins, as well as their orientations, represent an important new restraint class for protein structure refinement and determination. Here, we present the first determination of both CST magnitudes and orientations for 13C? and 15N (peptide backbone) groups in a protein, the ?1 IgG binding domain of protein G from Streptococcus spp., GB1. Site-specific 13C? and...
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10-12-2011 06:37 AM
[NMR paper] Determination of chemical shift anisotropy tensors of carbonyl nuclei in proteins thr
Determination of chemical shift anisotropy tensors of carbonyl nuclei in proteins through cross-correlated relaxation in NMR.
Related Articles Determination of chemical shift anisotropy tensors of carbonyl nuclei in proteins through cross-correlated relaxation in NMR.
Chemphyschem. 2004 Jun 21;5(6):807-14
Authors: Cisnetti F, Loth K, Pelupessy P, Bodenhausen G
The principal components and orientations of the chemical shift anisotropy (CSA) tensors of nearly all 13C carbonyl nuclei in a small protein have been determined in isotropic solution...
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11-24-2010 09:51 PM
[NMR paper] Signal assignments and chemical-shift structural analysis of uniformly 13C, 15N-label
Signal assignments and chemical-shift structural analysis of uniformly 13C, 15N-labeled peptide, mastoparan-X, by multidimensional solid-state NMR under magic-angle spinning.
Related Articles Signal assignments and chemical-shift structural analysis of uniformly 13C, 15N-labeled peptide, mastoparan-X, by multidimensional solid-state NMR under magic-angle spinning.
J Biomol NMR. 2004 Apr;28(4):311-25
Authors: Fujiwara T, Todokoro Y, Yanagishita H, Tawarayama M, Kohno T, Wakamatsu K, Akutsu H
Carbon-13 and nitrogen-15 signals of fully...
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11-24-2010 09:51 PM
[NMR paper] Chemical shift as a probe of molecular interfaces: NMR studies of DNA binding by the
Chemical shift as a probe of molecular interfaces: NMR studies of DNA binding by the three amino-terminal zinc finger domains from transcription factor IIIA.
Related Articles Chemical shift as a probe of molecular interfaces: NMR studies of DNA binding by the three amino-terminal zinc finger domains from transcription factor IIIA.
J Biomol NMR. 1998 Jul;12(1):51-71
Authors: Foster MP, Wuttke DS, Clemens KR, Jahnke W, Radhakrishnan I, Tennant L, Reymond M, Chung J, Wright PE
We report the NMR resonance assignments for a macromolecular...
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11-17-2010 11:15 PM
[NMR paper] Theory and application of the maximum likelihood principle to NMR parameter estimatio
Theory and application of the maximum likelihood principle to NMR parameter estimation of multidimensional NMR data.
Related Articles Theory and application of the maximum likelihood principle to NMR parameter estimation of multidimensional NMR data.
J Biomol NMR. 1995 Apr;5(3):245-58
Authors: Chylla RA, Markley JL
A general theory has been developed for the application of the maximum likelihood (ML) principle to the estimation of NMR parameters (frequency and amplitudes) from multidimensional time-domain NMR data. A computer program (ChiFit)...
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08-22-2010 03:41 AM
[NMR paper] Structural analysis of silk with 13C NMR chemical shift contour plots.
Structural analysis of silk with 13C NMR chemical shift contour plots.
http://www.ncbi.nlm.nih.gov/corehtml/query/egifs/http:--linkinghub.elsevier.com-ihub-images-PubMedLink.gif Related Articles Structural analysis of silk with 13C NMR chemical shift contour plots.
Int J Biol Macromol. 1999 Mar-Apr;24(2-3):167-71
Authors: Asakura T, Iwadate M, Demura M, Williamson MP
The polymorphic structures of silk fibroins in the solid state were examined on the basis of a quantitative relationship between the 13C chemical shift and local structure in...
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08-21-2010 04:03 PM
Using NMR Chemical Shifts as Structural Restraints in Molecular Dynamics Simulations
Using NMR Chemical Shifts as Structural Restraints in Molecular Dynamics Simulations of Proteins.
Related Articles Using NMR Chemical Shifts as Structural Restraints in Molecular Dynamics Simulations of Proteins.
Structure. 2010 Aug 11;18(8):923-933
Authors: Robustelli P, Kohlhoff K, Cavalli A, Vendruscolo M
We introduce a procedure to determine the structures of proteins by incorporating NMR chemical shifts as structural restraints in molecular dynamics simulations. In this approach, the chemical shifts are expressed as differentiable...
Chemical shift tensors: Theory and application to molecular structural problems
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