NMR J-Coupling Constants in Cisplatin Derivatives Studied by Molecular Dynamics and Relativistic DFT

ChemPhysChem ◽  
2011 ◽  
Vol 12 (8) ◽  
pp. 1448-1455 ◽  
Author(s):  
Kiplangat Sutter ◽  
Lionel A. Truflandier ◽  
Jochen Autschbach
Keyword(s):  
Molecular Dynamics ◽  
Coupling Constants ◽  
Relativistic Dft ◽  
J Coupling ◽  
J Coupling Constants

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

High-Resolution J-Scaling Nuclear Magnetic Resonance Spectra in Inhomogeneous Fields via Intermolecular Multiple-Quantum Coherences

2009 ◽  
Vol 63 (5) ◽  
pp. 585-590 ◽  
Author(s):  
Yanqin Lin ◽  
Zhong Chen ◽  
Shuhui Cai ◽  
Jianhui Zhong
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Magnetic Resonance ◽  
High Resolution ◽  
Chemical Shifts ◽  
Spin Systems ◽  
Coupling Constants ◽  
Multiple Quantum ◽  
J Coupling ◽  
Inhomogeneous Fields ◽  
J Coupling Constants

High-resolution nuclear magnetic resonance (NMR) spectroscopy with information on chemical shifts and J-coupling constants is a sensitive tool for studying physical, chemical, and biological properties of materials at the molecular level. In this paper, a pulse sequence is developed for acquiring high-resolution NMR spectra of liquid samples with J-scaling in inhomogeneous fields via two-dimensional intermolecular multiple-quantum coherence acquisitions. In the resulting one-dimensional projection spectra, apparent J-coupling constants were obtained with a scaling factor theoretically varying from zero (completely decoupled) to infinity relative to the original J-coupling constants while retaining information on chemical shifts, relative peak areas, and multiplet patterns. This allows either an accurate measurement of small J-coupling constants of weakly coupled spin systems or less crowded spectra for spin systems with J-splitting. Experimental observations and simulation results agree with theoretical analysis.

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.

Evaluation of J Coupling Constants from Peak Amplitudes of Total Correlation Spectra

1993 ◽  
Vol 102 (1) ◽  
pp. 49-57 ◽  
Author(s):  
F. Fogolari ◽  
G. Esposito ◽  
S. Cauci ◽  
P. Viglino
Keyword(s):  
Coupling Constants ◽  
Total Correlation ◽  
J Coupling ◽  
J Coupling Constants
Sign in / Sign up

Export Citation Format

Share Document