GIAO DFT 13C/15N chemical shifts in regioisomeric structure determination of fused pyrazoles

2010 ◽  
pp. n/a-n/a ◽  
Author(s):  
Stefano Chimichi ◽  
Marco Boccalini ◽  
Alessandra Matteucci ◽  
Sergey V. Kharlamov ◽  
Shamil K. Latypov ◽  
...  
Keyword(s):  
Structure Determination ◽  
Chemical Shifts ◽  
Regioisomeric Structure ◽  
Fused Pyrazoles

scholarly journals An Integrative Approach to Determine 3D Protein Structures Using Sparse Paramagnetic NMR Data and Physical Modeling

2021 ◽  
Vol 8 ◽  
Author(s):  
Kari Gaalswyk ◽  
Zhihong Liu ◽  
Hans J. Vogel ◽  
Justin L. MacCallum
Keyword(s):  
Structure Determination ◽  
Residual Dipolar Couplings ◽  
Chemical Shifts ◽  
Protein Structures ◽  
Physical Modelling ◽  
Paramagnetic Nmr ◽  
Integrative Approach ◽  
Nmr Methods ◽  
Muscle Myosin

Paramagnetic nuclear magnetic resonance (NMR) methods have emerged as powerful tools for structure determination of large, sparsely protonated proteins. However traditional applications face several challenges, including a need for large datasets to offset the sparsity of restraints, the difficulty in accounting for the conformational heterogeneity of the spin-label, and noisy experimental data. Here we propose an integrative approach to structure determination combining sparse paramagnetic NMR with physical modelling to infer approximate protein structural ensembles. We use calmodulin in complex with the smooth muscle myosin light chain kinase peptide as a model system. Despite acquiring data from samples labeled only at the backbone amide positions, we are able to produce an ensemble with an average RMSD of ∼2.8 Å from a reference X-ray crystal structure. Our approach requires only backbone chemical shifts and measurements of the paramagnetic relaxation enhancement and residual dipolar couplings that can be obtained from sparsely labeled samples.

Structure Determination of Regioisomeric Fused Heterocycles by the Combined Use of 2D NMR Experiments and GIAO DFT13C Chemical Shifts

2008 ◽  
Vol 2008 (27) ◽  
pp. 4640-4646 ◽  
Author(s):  
Shamil Latypov ◽  
Alsu Balandina ◽  
Marco Boccalini ◽  
Alessandra Matteucci ◽  
Konstantin Usachev ◽  
...  
Keyword(s):  
Structure Determination ◽  
Chemical Shifts ◽  
2D Nmr ◽  
Fused Heterocycles ◽  
Combined Use

scholarly journals Rapid Structure Determination of Molecular Solids Using Chemical Shifts Directed by Unambiguous Prior Constraints

2019 ◽  
Vol 141 (42) ◽  
pp. 16624-16634 ◽  
Author(s):  
Albert Hofstetter ◽  
Martins Balodis ◽  
Federico M. Paruzzo ◽  
Cory M. Widdifield ◽  
Gabriele Stevanato ◽  
...  
Keyword(s):  
Structure Determination ◽  
Chemical Shifts ◽  
Molecular Solids

scholarly journals Reduced dimensionality hyphenated NMR experiments for the structure determination of compounds in mixtures

2019 ◽  
Vol 218 ◽  
pp. 191-201 ◽  
Author(s):  
Justinas Sakas ◽  
Nicholle G. A. Bell
Keyword(s):  
Structure Determination ◽  
Chemical Shifts ◽  
Three Dimensions ◽  
Reduced Dimensionality

A suite of NMR experiments using combined chemical shifts to separate resonances in two rather than three dimensions.

scholarly journals Structure determination of noncanonical RNA motifs guided by 1H NMR chemical shifts

2014 ◽  
Vol 11 (4) ◽  
pp. 413-416 ◽  
Author(s):  
Parin Sripakdeevong ◽  
Mirko Cevec ◽  
Andrew T Chang ◽  
Michèle C Erat ◽  
Melanie Ziegeler ◽  
...  
Keyword(s):  
1H Nmr ◽  
Structure Determination ◽  
Chemical Shifts ◽  
Rna Motifs ◽  
Nmr Chemical Shifts
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