MICE--multiple-peak identification, characterization, and estimation--is a procedure for estimating a lower bound of the number of frequency peaks and for estimating the frequency peak parameters. The leading application is protein structure determination using nuclear magnetic resonance (NMR) experiments. NMR frequency data are multiple-peak data, where each frequency peak corresponds to two c...

We demonstrate the use of two-dimensional ((13)C,(13)C) double-quantum spectroscopy to detect molecular dynamics by solid-state NMR. Data collected on tyrosine-ethylester (TEE) are in line with previously determined ((1)H,(13)C) order parameters. Application of these experiments to microcrystalline ubiquitin reveals the presence of dynamics on millisecond or faster time scales and differences i...

195pt and 1h nmr has been used to show that addition of chlorine and bromine to [pt(cn)4]2_ in presence of perchloric acid in water results in cyanide and water scrambling with formation of eleven complexes of the type [pt(cn)4-ncl(h2o)n+1](n-1)+ (n=0, 1, 2, 3, 4). addition of nbu4oh to this solution gives (nbu4)2[pt(cn)4cl(oh)]. nmr measurements in acetone also show cyanide and hydroxyl group ...

the methamphetamine has been studied theoretically at the mp2 [1]/6-31g[2] level in gas phase.methamphetamine has been investigated via nmr, frequencies calculation and nbo analysis. thestructure of methamphetamine was designed primarily using of chem. bio draw and it geometry hasbeen optimized at the mp2/6-31g computational level. the present work consists the study of themethamphetamine repor...

A molecular-level understanding of the function of a protein requires knowledge of both its structural and dynamic properties. NMR spectroscopy allows the measurement of generalized order parameters that provide an atomistic description of picosecond and nanosecond fluctuations in protein structure. Molecular dynamics (MD) simulation provides a complementary approach to the study of protein dyn...

A model of (4, 4) single-walled boron-nitride nanotube as a representative of armchair boron-nitride nanotubes studied. At first the structure optimization performed and then Nuclear Magnetic Resonance parameters (NMR) by Density Functional Theory (DFT) method at B and N nuclei calculated. Resulted parameters evaluation presents electrostatic environment heterogeneity along the nanotube and esp...

The past decade has seen significant advances in the technique of nuclear magnetic resonance as applied to condensed phase systems. This progress has been driven by the development of sophisticated radio-frequency pulse sequences to manipulate nuclear spins, and by the availability of high-field spectrometers. During this period it has become possible to predict the major NMR observables using ...

6Li and 7Li two-time spin-alignment echo NMR correlation functions of single-crystalline LbN are recorded. Around room temperature, the decay of the spin-alignment echo amplitudes is induced by slow Li jumps perpendicular to the LbN layers. The hopping correlation functions can be best represented by a single exponential. The measured jump rates are consistent with those which were previously d...

Recent advances in spectroscopic methods allow the identification of minute fluctuations in a protein structure. These dynamic properties have been identified as keys to some biological processes. The consequences of this structural flexibility can be far-reaching and they add a new dimension to the structure-function relationship of biomolecules. Nuclear Magnetic Resonance (NMR) spectroscopy a...

This paper describes the design and implementation of an Artificial Neural Network (ANN) to recognize an unknown biochemical compound based on its Nuclear Magnetic Resonance (NMR) Spectrum. The value of this computational tool is in the time saved in biochemistry research. With an automated tool, the biochemist does not have to browse through large catalogs of NMR spectra to identify an unknown...