Polyatomic force constants from charge densities and field gradients

1977 ◽  
Vol 67 (12) ◽  
pp. 5828-5837 ◽  
Author(s):  
Rodney J. Bartlett ◽  
Robert G. Parr
Keyword(s):  
Force Constants ◽  
Charge Densities ◽  
Field Gradients

scholarly journals Quantum chemical studies of protein structure

2004 ◽  
Vol 360 (1458) ◽  
pp. 1347-1361 ◽  
Author(s):  
Eric Oldfield
Keyword(s):  
Protein Structure ◽  
Quantum Chemical ◽  
Chemical Shifts ◽  
Model Systems ◽  
Charge Densities ◽  
Electrostatic Properties ◽  
Field Gradients ◽  
Quantum Chemical Methods ◽  
Chemical Studies ◽  
Quantum Chemical Studies

Quantum chemical methods now permit the prediction of many spectroscopic observables in proteins and related model systems, in addition to electrostatic properties, which are found to be in excellent accord with those determined from experiment. I discuss the developments over the past decade in these areas, including predictions of nuclear magnetic resonance chemical shifts, chemical shielding tensors, scalar couplings and hyperfine (contact) shifts, the isomer shifts and quadrupole splittings in Mössbauer spectroscopy, molecular energies and conformations, as well as a range of electrostatic properties, such as charge densities, the curvatures, Laplacians and Hessians of the charge density, electrostatic potentials, electric field gradients and electrostatic field effects. The availability of structure/spectroscopic correlations from quantum chemistry provides a basis for using numerous spectroscopic observables in determining aspects of protein structure, in determining electrostatic properties which are not readily accessible from experiment, as well as giving additional confidence in the use of these techniques to investigate questions about chemical bonding and chemical reactions.

Nuclear magnetic resonance microscopy

1989 ◽  
Vol 47 ◽  
pp. 828-829
Author(s):  
Paul C. Lauterbur
Keyword(s):  
Magnetic Field ◽  
Nuclear Magnetic Resonance ◽  
Magnetic Resonance ◽  
Magnetic Fields ◽  
Signal To Noise ◽  
Field Gradients ◽  
Useful Signal ◽  
Magnetic Field Gradients ◽  
Observation Times ◽  
Nuclear Magnetic

Nuclear magnetic resonance imaging can reach microscopic resolution, as was noted many years ago, but the first serious attempt to explore the limits of the possibilities was made by Hedges. Resolution is ultimately limited under most circumstances by the signal-to-noise ratio, which is greater for small radio receiver coils, high magnetic fields and long observation times. The strongest signals in biological applications are obtained from water protons; for the usual magnetic fields used in NMR experiments (2-14 tesla), receiver coils of one to several millimeters in diameter, and observation times of a number of minutes, the volume resolution will be limited to a few hundred or thousand cubic micrometers. The proportions of voxels may be freely chosen within wide limits by varying the details of the imaging procedure. For isotropic resolution, therefore, objects of the order of (10μm) may be distinguished.Because the spatial coordinates are encoded by magnetic field gradients, the NMR resonance frequency differences, which determine the potential spatial resolution, may be made very large. As noted above, however, the corresponding volumes may become too small to give useful signal-to-noise ratios. In the presence of magnetic field gradients there will also be a loss of signal strength and resolution because molecular diffusion causes the coherence of the NMR signal to decay more rapidly than it otherwise would. This phenomenon is especially important in microscopic imaging.

Force constants and chemical hardnesses

1997 ◽  
Vol 92 (3) ◽  
pp. 353-358 ◽  
Author(s):  
S. ARULMOZHIRAJA ◽  
P. KOLANDAIVEL
Keyword(s):  
Force Constants

Note on the Force Constants for the Borohydride Ion

1962 ◽  
Vol 32 (3_4) ◽  
pp. 219-221 ◽  
Author(s):  
N. Brearley ◽  
S. Sundaram
Keyword(s):  
Force Constants

Bonded Force Constant Derivation of Lysine-Arginine Cross-linked Advanced Glycation End-Products

2018 ◽  
Author(s):  
Anthony Nash ◽  
Nora H de Leeuw ◽  
Helen L Birch
Keyword(s):  
Molecular Dynamics ◽  
Force Constant ◽  
Computational Study ◽  
Force Constants ◽  
Quantum Mechanical ◽  
Advanced Glycation ◽  
Partial Charges ◽  
Cross Links ◽  
Complete Set ◽  
Dynamics Simulations

<div> <div> <div> <p>The computational study of advanced glycation end-product cross- links remains largely unexplored given the limited availability of bonded force constants and equilibrium values for molecular dynamics force fields. In this article, we present the bonded force constants, atomic partial charges and equilibrium values of the arginine-lysine cross-links DOGDIC, GODIC and MODIC. The Hessian was derived from a series of <i>ab initio</i> quantum mechanical electronic structure calculations and from which a complete set of force constant and equilibrium values were generated using our publicly available software, ForceGen. Short <i>in vacuo</i> molecular dynamics simulations were performed to validate their implementation against quantum mechanical frequency calculations. </p> </div> </div> </div>

Vibrational spectra of aquadioxotetra; peroxodivanadates(V) M2[V2O2(O2)4(H2O)]·xH2O (M = N(CH3)4, Cs)

1990 ◽  
Vol 55 (6) ◽  
pp. 1485-1490 ◽  
Author(s):  
Peter Schwendt ◽  
Milan Sýkora
Keyword(s):  
Raman Spectra ◽  
Vibrational Spectra ◽  
Normal Coordinate Analysis ◽  
Force Constants ◽  
Infrared And Raman Spectra ◽  
Empirical Correlations ◽  
Normal Coordinate ◽  
Bond Lengths ◽  
Stretching Vibrations

The infrared and Raman spectra of M2[V2O2(O2)4(H2O)]·xH2O and M2[V2O2(O2)4(D2O)]·xD2O (M = N(CH3)4, Cs) were measured. In the region of the vanadium-oxygen stretching vibrations, the spectra were interpreted based on normal coordinate analysis, employing empirical correlations between the bond lengths and force constants.

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