Selective relaxation during

Two additional systematic errors may arise in selective pulse experiments associated with pulse selectivity and relaxation during excitation. Pulse... 

Fig. 6. Simulation of the effect of longitudinal and transverse relaxation during a 30 ms selective inversion pulse. The trajectories are shown on a Bloch sphere and in the...

Figure 6.13. Elimination of parent H- C proton resonances through the BIRD-inversion recovery sequence. At the start of data collection no longitudinal proton magnetisation exists but this reappears during the acquisition period and subsequent recovery delay (RD) through spin relaxation. The BIRD element selectively inverts only those protons attached to carbon-12, which then continue to relax during the inversion recovery delay, r. With an appropriate choice of x, the magnetisation has no longitudinal component when the HMQC sequence starts, so does not contribute to the detected FID.

Molecular dynamics simulations of proteins often begin with a known structure (such as an X-ray diffraction structure) that you want to maintain during equilibration. Since the solvent may contain high energy hot spots, equilibration of the protein and solvent at the same time can change the protein conformation. To avoid this, select only the water molecules and run a molecular dynamics equilibration. This relaxes the water while fixing the protein structure. Then deselect the water and equilibrate the whole system. 

Moreover, precession under selective irradiation occurs in the longitudinal plane of the rotating frame, instead of rotation in the transverse plane, which occurs during the evolution of the FID. The magnitude of the vector undergoing precession about the axis of irradiation decreases due to relaxation and field inhomogeneity effects. 

Pre-saturation In this technique prior to data acquisition, a highly selective low-power rf pulse irradiates the solvent signals for 0.5 to 2 s to saturate them. No irradiation should occur during the data acquisition. This method relies on the phenomenon that nuclei which have equal populations in the ground and excited states are unable to relax and do not contribute to the FID after pulse irradiation. This is an effective pulse sequence of NOESY-type pre-saturation that consists of three 900 pulses RD - 900 - tx - 900 - tm - 90° - FID, where RD is the relaxation delay and t and tm are the presaturation times. 

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