[NMR paper] Fragment-Based Approach for the Evaluation of NMR Chemical Shifts for Large Biomolecules Incorporating the Effects of the Solvent Environment.
Fragment-Based Approach for the Evaluation of NMR Chemical Shifts for Large Biomolecules Incorporating the Effects of the Solvent Environment.
Fragment-Based Approach for the Evaluation of NMR Chemical Shifts for Large Biomolecules Incorporating the Effects of the Solvent Environment.
J Chem Theory Comput. 2017 Feb 14;:
Authors: Jose KV, Raghavachari K
Abstract
We present an efficient implementation of the molecules-in-molecules (MIM) fragment-based quantum chemical method for the evaluation of NMR chemical shifts of large...
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02-15-2017 03:40 PM
[NMR paper] Sensitivity of ab Initio vs Empirical Methods in Computing Structural Effects on NMR Chemical Shifts for the Example of Peptides.
Sensitivity of ab Initio vs Empirical Methods in Computing Structural Effects on NMR Chemical Shifts for the Example of Peptides.
Related Articles Sensitivity of ab Initio vs Empirical Methods in Computing Structural Effects on NMR Chemical Shifts for the Example of Peptides.
J Chem Theory Comput. 2014 Jan 14;10(1):122-33
Authors: Sumowski CV, Hanni M, Schweizer S, Ochsenfeld C
Abstract
The structural sensitivity of NMR chemical shifts as computed by quantum chemical methods is compared to a variety of empirical approaches for...
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11-22-2015 01:36 AM
[NMR paper] CSI 3.0: a web server for identifying secondary and super-secondary structure in proteins using NMR chemical shifts.
CSI 3.0: a web server for identifying secondary and super-secondary structure in proteins using NMR chemical shifts.
Related Articles CSI 3.0: a web server for identifying secondary and super-secondary structure in proteins using NMR chemical shifts.
Nucleic Acids Res. 2015 May 15;
Authors: Hafsa NE, Arndt D, Wishart DS
Abstract
The Chemical Shift Index or CSI 3.0 (http://csi3.wishartlab.com) is a web server designed to accurately identify the location of secondary and super-secondary structures in protein chains using only...
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05-17-2015 03:52 PM
[NMR paper] Accurate ab initio prediction of NMR chemical shifts of nucleic acids and nucleic acids/protein complexes.
Accurate ab initio prediction of NMR chemical shifts of nucleic acids and nucleic acids/protein complexes.
Related Articles Accurate ab initio prediction of NMR chemical shifts of nucleic acids and nucleic acids/protein complexes.
Nucleic Acids Res. 2014 Nov 17;
Authors: Victora A, Möller HM, Exner TE
Abstract
NMR chemical shift predictions based on empirical methods are nowadays indispensable tools during resonance assignment and 3D structure calculation of proteins. However, owing to the very limited statistical data basis,...
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11-19-2014 04:32 PM
[NMR paper] Effects of structural differences on the NMR chemical shifts in isostructural dipeptides.
Effects of structural differences on the NMR chemical shifts in isostructural dipeptides.
http://www.bionmr.com//www.ncbi.nlm.nih.gov/corehtml/query/egifs/http:--pubs.acs.org-images-pubmed-acspubs.jpg Related Articles Effects of structural differences on the NMR chemical shifts in isostructural dipeptides.
J Phys Chem A. 2014 Apr 10;118(14):2618-28
Authors: Altheimer BD, Mehta MA
Abstract
Porous crystalline dipeptides have gained recent attention for their potential as gas-storage materials. Within this large class is a group of...
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10-05-2014 09:06 PM
[NMR paper] Secondary structural effects on protein NMR chemical shifts.
Secondary structural effects on protein NMR chemical shifts.
Related Articles Secondary structural effects on protein NMR chemical shifts.
J Biomol NMR. 2004 Nov;30(3):233-44
Authors: Wang Y
For an amino acid in protein, its chemical shift, delta(phi, psi)(s), is expressed as a function of its backbone torsion angles (phi and psi) and secondary state (s): delta(phi, psi)(s=deltaphi, psi)_coil+Deltadelta(phi, psi)_s), where delta(phi, psi)(coil) represents its chemical shift at coil state (s=coil); Delta delta(phi, psi)(s) (s=sheet or helix) is...
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11-24-2010 10:03 PM
[NMR paper] Secondary and tertiary structural effects on protein NMR chemical shifts: an ab initi
Secondary and tertiary structural effects on protein NMR chemical shifts: an ab initio approach.
Related Articles Secondary and tertiary structural effects on protein NMR chemical shifts: an ab initio approach.
Science. 1993 Jun 4;260(5113):1491-6
Authors: de Dios AC, Pearson JG, Oldfield E
Recent theoretical developments permit the prediction of 1H, 13C, 15N, and 19F nuclear magnetic resonance chemical shifts in proteins and offer new ways of analyzing secondary and tertiary structure as well as for probing protein electrostatics. For 13C,...
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08-21-2010 11:53 PM
The predictive accuracy of secondary chemical shifts is more affected by protein seco
Abstract Biomolecular NMR spectroscopy frequently employs estimates of protein secondary structure using secondary chemical shift (Î?δ) values, measured as the difference between experimental and random coil chemical shifts (RCCS). Most published random coil data have been determined in aqueous conditions, reasonable for non-membrane proteins, but potentially less relevant for membrane proteins. Two new RCCS sets are presented here, determined in dimethyl sulfoxide (DMSO) and chloroform:methanol:water (4:4:1 by volume) at 298 K. A web-based program, CS-CHEMeleon, has been implemented to...
Secondary and Tertiary Structural Effects on Protein NMR Chemical Shifts: an ab Initio Approach - Science
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