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The solid-state NMR spectroscopy technique is employed to study and describe the coupling of functional hydrogen bonds in the models of the confactor pyridoxal-5'-phosphate (PLP) with carboxylic acids that mimic the confactor of various enzyme active sites. The analysis proves a shift in the proton to the Schiff based nitrogen, followed by an increase in the positive charge of the nitrogen atom, which can be avoided by introducing an aromatic substituent in the model.

Isotope-edited Fourier transform infrared (FTIR) spectrometry complemented by homology modeling and quantum chemical calculations are used for analyzing the orotate hydrogen-bond network for Plasmodium falciparum orotate phosphoribosyltransferase (PfOPRT). The results have provided reaction coordinate information for the PfOPRT-catalyzed orotidine 5E-monophosphate (OMP) and transition-state analysis has supported a dianionic orotic acid (OA) leaving group.

A combined nuclear magnetic resonance (NMR) experimental and periodic density functional theory (DFT) computational study of the environments and periodic density functional theory (DFT) computational study of the environments and electronic structures occurring in a range of paramagnetic Fe(III) phosphates is described. The [super 31]P spin-echo mapping and [super 7]Li magic angle spinning NMR methods have produced the hyperfine shifts of the species of interest, which is complemented by periodic hybrid functional DFT calculations of the respective hyperfine and quadrupolar tensors.

The REfocused INADEQUATE spin-Echo (REINE) NMR spectroscopy method is employed to study the J coupling and chemical shift two-dimensional correlations in disordered solids. The quantification of the various J couplings is also presented.

The decarboxylation of orotidine 5'-monophosphate (OMP) catalyzed by orotidine 5'-monophosphate decarboxylase in a solvent of [H.sub.2]O/[D.sub.2]O is reported. Equal amount of [6-[super 1]H]-uridine 5'-monophosphate and [6-[super 2]H]-uridine 5'-monophosphate decarboxylation are yielded.

A research is conducted to evaluate the effect of the cavitand's environment on polar interactions shielded from the aqueous solution outside. Findings reveal that folds around a cationic guest, temporarily locks it in a defined environment, and stabilizes a buried polar interaction similar to the favorable cases measured in proteins.