Ab initio calculations of NMR chemical shifts (Q37081584)

18 August 2017

Ab initio calculations of NMR chemical shifts (English)

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18 August 2017

1

Leah B Casabianca

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18 August 2017

Angel C de Dios

2

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PubMed ID

18266406

18 August 2017

language of work or name

English

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publication date

1 February 2008

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Journal of Chemical Physics

18 August 2017

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18 August 2017

128

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18 August 2017

5

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18 August 2017

052201

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Chemical shifts and three-dimensional protein structures

18 August 2017

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Chemical shifts in amino acids, peptides, and proteins: from quantum chemistry to drug design

21 January 2018

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Reliable NMR chemical shifts for molecules in solution by methods rooted in density functional theory.

21 January 2018

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Quantum chemical studies of protein structure

21 January 2018

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Solid-state NMR spectroscopy of the quadrupolar halogens: chlorine-35/37, bromine-79/81, and iodine-127.

21 January 2018

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Nuclear magnetic resonance shifts in paramagnetic metalloporphyrins and metalloproteins

21 January 2018

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Solid-state NMR of a paramagnetic DIAD-FeII catalyst: sensitivity, resolution enhancement, and structure-based assignments.

21 January 2018

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NMR-validated structural model for oxidized Rhodopseudomonas palustris cytochrome c(556)

21 January 2018

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Dimethyl propionate ester heme-containing cytochrome b5: structure and stability

21 January 2018

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Effects of charged amino-acid mutation on the solution structure of cytochrome b5 and binding between cytochrome b5 and cytochrome c

21 January 2018

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Fast structure-based assignment of 15N HSQC spectra of selectively 15N-labeled paramagnetic proteins.

21 January 2018

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Enhanced sensitivity and resolution in (1)H solid-state NMR spectroscopy of paramagnetic complexes under very fast magic angle spinning.

21 January 2018

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Density-functional thermochemistry. III. The role of exact exchange

21 January 2018

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Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

21 January 2018

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Assessment of density functional methods for nuclear magnetic resonance shielding calculations

21 January 2018

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Resolution of identity Dirac-Kohn-Sham method using the large component only: Calculations of g-tensor and hyperfine tensor.

21 January 2018

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Experimental and theoretical investigation of the 13C and 15N chemical shift tensors in melanostatin-exploring the chemical shift tensor as a structural probe

21 January 2018

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Carbon-13 NMR shielding in the twenty common amino acids: comparisons with experimental results in proteins

21 January 2018

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An experimental and theoretical investigation of the chemical shielding tensors of (13)C(alpha) of alanine, valine, and leucine residues in solid peptides and in proteins in solution

21 January 2018

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Single-crystal studies of peptide prolyl and glycyl 15N shielding tensors

21 January 2018

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A solid-state nitrogen-15 NMR and ab initio study of nitrobenzenes

21 January 2018

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Carbon chemical shift tensor components in quinolines and quinoline N-oxides

21 January 2018

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Tryptophan chemical shift in peptides and proteins: a solid state carbon-13 nuclear magnetic resonance spectroscopic and quantum chemical investigation

21 January 2018

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Probing multiple effects on 15N, 13C alpha, 13C beta, and 13C' chemical shifts in peptides using density functional theory

21 January 2018

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Solid-state NMR and quantum chemical investigations of 13Calpha shielding tensor magnitudes and orientations in peptides: determining phi and psi torsion angles

21 January 2018

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Solid state NMR reveals a pH-dependent antiparallel beta-sheet registry in fibrils formed by a beta-amyloid peptide.

21 January 2018

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NMR studies of peptide T, an inhibitor of HIV infectivity, in an aqueous environment

21 January 2018

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Determination of the three-dimensional structure of oligosaccharides in the solid state from experimental 13C NMR data and ab initio chemical shift surfaces.

21 January 2018

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Use of 13C chemical shift surfaces in the study of carbohydrate conformation. Application to cyclomaltooligosaccharides (cyclodextrins) in the solid state and in solution

21 January 2018

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Derivation of 13C chemical shift surfaces for the anomeric carbons of oligosaccharides and glycopeptides using ab initio methodology

21 January 2018

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Calculation of 13C chemical shifts in rna nucleosides: structure-13C chemical shift relationships

21 January 2018

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Influence of N-H...O and C-H...O hydrogen bonds on the 17O NMR tensors in crystalline uracil: computational study

21 January 2018

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Ab initio model to predict NMR shielding tensors for solutes in liquid crystals

21 January 2018

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Nuclear magnetic shielding and quadrupole coupling tensors in liquid water: a combined molecular dynamics simulation and quantum chemical study

21 January 2018

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All-electron magnetic response with pseudopotentials: NMR chemical shifts

21 January 2018

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Investigation of the cyclobutane pyrimidine dimer (CPD) photolyase DNA recognition mechanism by NMR analyses.

21 January 2018

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Nucleus-Independent Chemical Shifts: A Simple and Efficient Aromaticity Probe

21 January 2018

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Ring current effects on nuclear magnetic shielding of carbon in the benzene molecule

21 January 2018

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Current density maps, magnetizability, and nuclear magnetic shielding tensors of bis-heteropentalenes. II. Furo-furan isomers

21 January 2018

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Ring currents in the porphyrins: pi shielding, delocalisation pathways and the central cation

21 January 2018

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Diamagnetic and paramagnetic ring currents in expanded porphyrins

21 January 2018

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Current density, chemical shifts and aromaticity

21 January 2018

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Influence of diffusion on pore size distributions determined by xenon porometry.

21 January 2018

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Xenon porometry at room temperature

21 January 2018

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Determination of pore sizes and volumes of porous materials by 129Xe NMR of xenon gas dissolved in a medium

21 January 2018

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Xe chemical shift tensor in silicalite and SSZ-24.

21 January 2018

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The chemical shifts of Xe in the cages of clathrate hydrate Structures I and II.

21 January 2018

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Detection and characterization of xenon-binding sites in proteins by 129Xe NMR spectroscopy

21 January 2018

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Distinguishing multiple chemotaxis Y protein conformations with laser-polarized 129Xe NMR.

21 January 2018

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Design of a conformation-sensitive xenon-binding cavity in the ribose-binding protein

21 January 2018

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Xe NMR lineshapes in channels of peptide molecular crystals

21 January 2018

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Functionalized xenon as a biosensor

21 January 2018

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Development of a functionalized xenon biosensor.

21 January 2018

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Optimization of xenon biosensors for detection of protein interactions

21 January 2018

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Spectrally resolved magnetic resonance imaging of a xenon biosensor.

21 January 2018

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Molecular dynamics averaging of Xe chemical shifts in liquids.

21 January 2018

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Solid-state NMR fermi contact and dipolar shifts in organometallic complexes and metalloporphyrins

21 January 2018

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Direct carbon detection in paramagnetic metalloproteins to further exploit pseudocontact shift restraints

21 January 2018

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A new approach in 1D and 2D 13C high-resolution solid-state NMR spectroscopy of paramagnetic organometallic complexes by very fast magic-angle spinning

21 January 2018

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Sensitivity enhancement, assignment, and distance measurement in 13C solid-state NMR spectroscopy for paramagnetic systems under fast magic angle spinning

21 January 2018

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21 January 2018

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NMR Investigations ofClostridium pasteurianumRubredoxin. Origin of Hyperfine1H,2H,13C, and15N NMR Chemical Shifts in Iron−Sulfur Proteins As Determined by Comparison of Experimental Data with Hybrid Density Functional Calculations†

21 January 2018

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Characterisation of the tetrahalophosphonium cations PBrnI4 − n+ (0 ≤ n ≤ 4) by 31P MAS NMR, IR and Raman spectroscopy and the crystal structures of PI4+AlCl4−, PI4+AlBr4− and PI4+GaI4−

21 January 2018

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Molecular relativistic calculations of the electric field gradients at the nuclei in the hydrogen halides

21 January 2018

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On the origin and contribution of the diamagnetic term in four-component relativistic calculations of magnetic properties

21 January 2018

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Relativistic Effects for NMR Shielding Constants in Transition Metal Oxides Using the Zeroth-Order Regular Approximation

21 January 2018

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21 January 2018

Identifiers

DOI

10.1063/1.2816784

1 reference

18 August 2017

1 reference

PubMed ID

18266406