Publication date: Available online 24 August 2017 Source:Progress in Nuclear Magnetic Resonance Spectroscopy
Author(s): Leonid B. Krivdin
Recent advances in computation of 15N NMR chemical shifts are reviewed, concentrating mainly on practical aspects of computational protocols and accuracy factors. The review includes the discussion of the level of theory, the choice of density functionals and basis sets together with taking into account solvent effects, rovibrational corrections and relativistic effects. Computational aspects of 15N NMR are illustrated for the series of neutral and protonated open-chain nitrogen-containing compounds and nitrogen heterocycles, coordination and intermolecular complexes. Graphical abstract
[NMR paper] Recent advances in measuring the kinetics of biomolecules by NMR relaxation dispersion spectroscopy.
Recent advances in measuring the kinetics of biomolecules by NMR relaxation dispersion spectroscopy.
Related Articles Recent advances in measuring the kinetics of biomolecules by NMR relaxation dispersion spectroscopy.
Arch Biochem Biophys. 2017 May 30;:
Authors: Ban D, Smith CA, de Groot BL, Griesinger C, Lee D
Abstract
Protein function can be modulated or dictated by the amplitude and timescale of biomolecular motion, therefore it is imperative to study protein dynamics. Nuclear Magnetic Resonance (NMR) spectroscopy is a...
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06-05-2017 03:02 AM
Recent Advances in Parallel Imaging for MRI
Recent Advances in Parallel Imaging for MRI
Publication date: Available online 2 May 2017
Source:Progress in Nuclear Magnetic Resonance Spectroscopy</br>
Author(s): Jesse Hamilton, Dominique Franson, Nicole Seiberlich</br>
Magnetic Resonance Imaging (MRI) is an essential technology in modern medicine. However, one of its main drawbacks is the long scan time needed to localize the MR signal in space to generate an image. This review article summarizes some basic principles and recent developments in parallel imaging, a class of image reconstruction techniques...
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05-03-2017 06:47 AM
Recent advances in application of 27Al NMR spectroscopy to materials science
Recent advances in application of 27Al NMR spectroscopy to materials science
Publication date: May 2016
Source:Progress in Nuclear Magnetic Resonance Spectroscopy, Volumes 94–95</br>
Author(s): Mohamed Haouas, Francis Taulelle, Charlotte Martineau</br>
Valuable information about the local environment of the aluminum nucleus can be obtained through 27Al Nuclear Magnetic Resonance (NMR) parameters like the isotropic chemical shift, scalar and quadrupolar coupling constants, and relaxation rate. With nearly 250 scientific articles per year dealing with 27Al NMR...
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04-09-2016 03:54 AM
[NMR paper] AFNMR: automated fragmentation quantum mechanical calculation of NMR chemical shifts for biomolecules.
AFNMR: automated fragmentation quantum mechanical calculation of NMR chemical shifts for biomolecules.
Related Articles AFNMR: automated fragmentation quantum mechanical calculation of NMR chemical shifts for biomolecules.
J Biomol NMR. 2015 Aug 2;
Authors: Swails J, Zhu T, He X, Case DA
Abstract
We evaluate the performance of the automated fragmentation quantum mechanics/molecular mechanics approach (AF-QM/MM) on the calculation of protein and nucleic acid NMR chemical shifts. The AF-QM/MM approach models solvent effects...
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08-04-2015 03:00 PM
AFNMR: automated fragmentation quantum mechanical calculation of NMR chemical shifts for biomolecules
AFNMR: automated fragmentation quantum mechanical calculation of NMR chemical shifts for biomolecules
Abstract
We evaluate the performance of the automated fragmentation quantum mechanics/molecular mechanics approach (AF-QM/MM) on the calculation of protein and nucleic acid NMR chemical shifts. The AF-QM/MM approach models solvent effects implicitly through a set of surface charges computed using the Poissonâ??Boltzmann equation, and it can also be combined with an explicit solvent model through the placement of water molecules in the first solvation...
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08-02-2015 07:10 AM
[NMR paper] Correction: Fragment density functional theory calculation of NMR chemical shifts for proteins with implicit solvation.
Correction: Fragment density functional theory calculation of NMR chemical shifts for proteins with implicit solvation.
Related Articles Correction: Fragment density functional theory calculation of NMR chemical shifts for proteins with implicit solvation.
Phys Chem Chem Phys. 2015 Apr 21;
Authors: Zhu T, He X, Zhang JZ
Abstract
Correction for 'Fragment density functional theory calculation of NMR chemical shifts for proteins with implicit solvation' by Tong Zhu et al., Phys. Chem. Chem. Phys., 2012, 14, 7837-7845.
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04-22-2015 03:33 PM
[NMR paper] Quantum calculation of protein NMR chemical shifts based on the automated fragmentation method.
Quantum calculation of protein NMR chemical shifts based on the automated fragmentation method.
Related Articles Quantum calculation of protein NMR chemical shifts based on the automated fragmentation method.
Adv Exp Med Biol. 2015;827:49-70
Authors: Zhu T, Zhang JZ, He X
Abstract
The performance of quantum mechanical methods on the calculation of protein NMR chemical shifts is reviewed based on the recently developed automatic fragmentation quantum mechanics/molecular mechanics (AF-QM/MM) approach. By using the...
Calculation of 15N NMR chemical shifts: recent advances and perspectives
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