scholarly journals Relativistic nuclear magnetic resonance J-coupling with ultrasoft pseudopotentials and the zeroth-order regular approximation

2014 ◽  
Vol 140 (23) ◽  
pp. 234106 ◽  
Author(s):  
Timothy F. G. Green ◽  
Jonathan R. Yates
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Magnetic Resonance ◽  
Zeroth Order ◽  
Regular Approximation ◽  
J Coupling ◽  
Nuclear Magnetic

Conformational dynamics detected by nuclear magnetic resonance NOE values and J coupling constants

1988 ◽  
Vol 110 (11) ◽  
pp. 3393-3396 ◽  
Author(s):  
Horst. Kessler ◽  
Christian. Griesinger ◽  
Joerg. Lautz ◽  
Arndt. Mueller ◽  
Wilfred F. Van Gunsteren ◽  
...  
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Magnetic Resonance ◽  
Conformational Dynamics ◽  
Coupling Constants ◽  
J Coupling ◽  
J Coupling Constants ◽  
Nuclear Magnetic

scholarly journals A first principles theory of nuclear magnetic resonance J-coupling in solid-state systems

2007 ◽  
Vol 127 (20) ◽  
pp. 204107 ◽  
Author(s):  
Siân A. Joyce ◽  
Jonathan R. Yates ◽  
Chris J. Pickard ◽  
Francesco Mauri
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Solid State ◽  
Magnetic Resonance ◽  
First Principles ◽  
J Coupling ◽  
Nuclear Magnetic

Nuclear magnetic resonance J coupling constant polarizabilities of hydrogen peroxide: A basis set and correlation study

2012 ◽  
Vol 33 (23) ◽  
pp. 1845-1853 ◽  
Author(s):  
Hanna Kjaer ◽  
Monia R. Nielsen ◽  
Gabriel I. Pagola ◽  
Marta B. Ferraro ◽  
Paolo Lazzeretti ◽  
...  
Keyword(s):  
Hydrogen Peroxide ◽  
Nuclear Magnetic Resonance ◽  
Magnetic Resonance ◽  
Correlation Study ◽  
Basis Set ◽  
Coupling Constant ◽  
J Coupling ◽  
Nuclear Magnetic

scholarly journals Sensor Configuration and Algorithms for Power-Line Interference Suppression in Low Field Nuclear Magnetic Resonance

Sensors ◽  
2019 ◽  
Vol 19 (16) ◽  
pp. 3566 ◽  
Author(s):  
Xiaolei Huang ◽  
Hui Dong ◽  
Quan Tao ◽  
Mengmeng Yu ◽  
Yongqiang Li ◽  
...  
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Magnetic Resonance ◽  
Power Line ◽  
Computational Time ◽  
Frequency Noise ◽  
Low Field ◽  
J Coupling ◽  
Sensor Configuration ◽  
Lf Nmr ◽  
Nuclear Magnetic

Low field (LF) nuclear magnetic resonance (NMR) shows potential advantages to study pure heteronuclear J-coupling and observe the fine structure of matter. Power-line harmonics interferences and fixed-frequency noise peaks might introduce discrete noise peaks into the LF-NMR spectrum in an open environment or in a conductively shielded room, which might disturb J-coupling spectra of matter recorded at LF. In this paper, we describe a multi-channel sensor configuration of superconducting quantum interference devices, and measure the multiple peaks of the 2,2,2-trifluoroethanol J-coupling spectrum. For the case of low signal to noise ratio (SNR) < 1, we suggest two noise suppression algorithms using discrete wavelet analysis (DWA), combined with either least squares method (LSM) or gradient descent (GD). The de-noising methods are based on spatial correlation of the interferences among the superconducting sensors, and are experimentally demonstrated. The DWA-LSM algorithm shows a significant effect in the noise reduction and recovers SNR > 1 for most of the signal peaks. The DWA-GD algorithm improves the SNR further, but takes more computational time. Depending on whether the accuracy or the speed of the de-noising process is more important in LF-NMR applications, the choice of algorithm should be made.

The solution conformations of amino acids from molecular dynamics simulations of Gly-X-Gly peptides: comparison with NMR parameters

1998 ◽  
Vol 76 (2-3) ◽  
pp. 164-170 ◽  
Author(s):  
David van der Spoel
Keyword(s):  
Molecular Dynamics ◽  
Amino Acids ◽  
Nuclear Magnetic Resonance ◽  
Magnetic Resonance ◽  
Chemical Shifts ◽  
Coupling Constants ◽  
Random Coil ◽  
J Coupling ◽  
Dynamics Simulations ◽  
Nuclear Magnetic

The conformations that amino acids can adopt in the random coil state are of fundamental interest in the context of protein folding research and studies of protein–peptide interactions. To date, no detailed quantitative data from experimental studies have been reported; only nuclear magnetic resonance parameters such as chemical shifts and J coupling constants have been reported. These experimental nuclear magnetic resonance data represent averages over multiple conformations, and hence they do not provide unique structural information. I have performed relatively long (2.5 ns) molecular dynamics simulations of Gly-X-Gly tripeptides, surrounded by explicit water molecules, where X represents eight different amino acids with long side chains. From the trajectories one can calculate time averaged backbone chemical shifts and 3JNHα coupling constants and compare these with experimental data. These calculated quantities are quite close to the experimental values for most amino acids, suggesting that these simulations are a good model for the random coil state of the tripeptides. On the basis of my simulations I predict 3Jαβ coupling constants and present dihedral distributions for the Φ, Ψ, as well as χ1 and χ2 angles. Finally, I present correlation plots for these dihedral angles.Key words: molecular dynamics (MD), nuclear magnetic resonance (NMR) spectroscopy, J-coupling, chemical shift, dihedral probability distribution.

13C-Decoupled J-Coupling Spectroscopy Using Two-Dimensional Nuclear Magnetic Resonance at Zero-Field

2017 ◽  
Vol 8 (7) ◽  
pp. 1512-1516 ◽  
Author(s):  
Tobias F. Sjolander ◽  
Michael C. D. Tayler ◽  
Arne Kentner ◽  
Dmitry Budker ◽  
Alexander Pines
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Magnetic Resonance ◽  
Zero Field ◽  
Two Dimensional ◽  
J Coupling ◽  
Nuclear Magnetic

scholarly journals A study of J-coupling spectroscopy using the Earth’s field nuclear magnetic resonance inside a laboratory

2010 ◽  
Vol 81 (10) ◽  
pp. 104104 ◽  
Author(s):  
Shu-Hsien Liao ◽  
Ming-Jye Chen ◽  
Hong-Chang Yang ◽  
Shin-Yi Lee ◽  
Hsin-Hsien Chen ◽  
...  
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Magnetic Resonance ◽  
J Coupling ◽  
Nuclear Magnetic
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