Data nuclear magnetic resonance

M Vasquez, ElA Scheraga. Calculation of protein conformation by the build-up procedure. Application to bovine pancreatic trypsin inhibitor using limited simulated nuclear magnetic resonance data. J Biomol Struct Dyn 5 705-755, 1988. 

A review is given of the application of Molecular Dynamics (MD) computer simulation to complex molecular systems. Three topics are treated in particular the computation of free energy from simulations, applied to the prediction of the binding constant of an inhibitor to the enzyme dihydrofolate reductase the use of MD simulations in structural refinements based on two-dimensional high-resolution nuclear magnetic resonance data, applied to the lac repressor headpiece the simulation of a hydrated lipid bilayer in atomic detail. The latter shows a rather diffuse structure of the hydrophilic head group layer with considerable local compensation of charge density. 

As indicated in the previous discussion, Mossbauer spectroscopy provides information that when coupled with results using other structural techniques assists in determining the structure of the complex under analysis. The relationships between the various techniques are summarized in Table II. The Mossbauer chemical shift provides information about the 4 electron contribution to the bond between the metal and the ligands in a complex. Similar estimates can be obtained from the results of measurements on the fine structure in the x-ray absorption edge and nuclear magnetic resonance data. The number of unpaired electrons can be evaluated from magnetic susceptibility data, electron spin resonance, and the temperature coeflScient of the Mossbauer quadrupole splitting (Pr). 

Information concerning the symmetry of the electric field at the metal nucleus can be found from this latter parameter, AEq, which can also be measured directly by nuclear quadrupole resonance techniques. Additional information concerning the symmetry of the ligand around the metal can be deduced from x-ray, infrared, and nuclear magnetic resonance data. 

Infrared and nuclear magnetic resonance data for the U(C5H5)3R complexes are consistent with a metal-carbon a bond, and this fact has been confirmed by the structural analysis of tricyclopentadienylphenyethynyluranium(IV) (72). The molecular geometry (Fig. 13) about the uranium is a distorted tetrahedron with... 

Lopez-Quintela MA (2003) Synthesis of nanomaterials in microemulsions formation mechanisms and growth control. Curr Opin Colloid Interface Sci 8 137-144 Lopez-Quintela MA, Tojo C, Blanco MC, Rio LG, Leis JR (2004) Microemulsion dynamics and reactions in microemulsions. Curr Opin Colloid Interface Sci 9 264-278 Maitra A (1984) Determination of Size Parameters of Water Aerosol Ot Oil Reverse Micelles from Their Nuclear Magnetic-Resonance Data. J Phys Chem 88 5122-5125... 

H. R. Hudson, K. B. Dillon and B. J. Walker in CRC Handbook of Phosphorus-31 Nuclear Magnetic Resonance Data, CRC Press, Boca Raton, FL, 1991, p. 181. 

Table I. Proton Nuclear Magnetic Resonance Data...

CARBON-13 NUCLEAR MAGNETIC RESONANCE DATA FOR OLIGOSACCHARIDES... 

Since the publication of the first application of nuclear magnetic resonance to carbohydrates,848 it has become almost standard practice, in discussing many carbohydrate topics, to include nuclear magnetic resonance data. The subject has been reviewed.348... 

Nuclear Magnetic Resonance Data for Some Deoxy Sugar Derivatives... 

Stocker U, van Gunsteren WL (2000) Molecular dynamics simulation of hen egg white lysozyme a test of the GROMOS96 force field against nuclear magnetic resonance data, Proteins Struct Fund Genet, 40 145-531... 

M. Vasquez and H. A. Scheraga, J. Biomol. Struct. Dyn., 5, 70S (1988). Calculation of Protein Conformation by the Build-up Procedure. Application to Bovine Pancreatic Trypsin Inhibitor Using Limited Simulated Nuclear Magnetic Resonance Data. 

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