ZORA-DFT calculations of $^{11}$B EFG (electric field gradient) tensors for lithium borates, LiB$_3O_5$ (LBO) and Li$_2B_4O_7$ (LTB), were performed. The calculated values of 11B quadrupole coupling constant and asymmetry parameter are in good agreement with the experimental values. The sign of the quadrupole coupling constant for the tetrahedral boron site was deduced from the distortion from the ideal tetrahedral symmetry.

$^1$H-detected $^{15}$N NMR was employed to investigated the effect of mutation (Y14F) on the dynamic properties of catalytic residues in ${\Delta}^5$-3- ketosteroid isomerase (KSI) from Conamonas testosteroni. In particular, the backbone dynamics of the catalytic residues have been studied in free enzyme and its complex with a steroid ligand, 19-nortestosterone hemisuccinate, by $^{15}$N relaxation measurements. The relaxation data were analyzed using the model-free formalism to extract the model-free parameters (S$^2$, ${\tau}_e$, and R$_{ex}$). The results show that the mutation causes a significant decrease in the order parameter (S$^2$) for the catalytic residues of free Y14F KSI, presumably due to breakdown of the hydrogen bond network by mutation. In addition, the order parameters of Phe-14 and Asp-99 increased slightly upon ligand binding, indicating a slight restriction of the high-frequency (pico- to nanosecond) internal motions of the residues in the complexed Y14F KSI, while the order parameter of Tyr-55 decreased significantly upon ligand binding.

A Cu(I) complex with an asymmetric TTF derivative (CET-EDTTTF) is prepared from the slow-diffusion method using CET-EDTTTF and Cu(I)Br solutions and characterized by X-ray crystallography and EPR spectroscopy. Structural analysis shows Cu(I) ions are tetrahedrally coordinated to two bridging bromides, one terminal bromide, and one S atom from CET-EDTTTF. Detailed geometrical and EPR analysis identified that the dimmer molecule contains [Cu$_2Br_4]^{2-}$ anion between two [CET-EDTTTF]$^+$ radical cations. Single-crystal EPR investigation of the complex reveals that the ganisotropy is unusually big, compared to those of the previously reported TTF+ cation radicals, implying that there is significant contribution of the Cu d-orbital to the HOMO of the complex.

We prepared two oligonucleotides containing same base pairing, but different base sequence in the middle region, d(CGAATTCG) and d(CGTATACG). NMR and UV absorbance data represented that such variation in base sequence could cause a significant difference in melting temperature and dynamics between d(CGAATTCG)$_2$ and d(CGTATACG)$_2$ duplexes, which are regarded to be associated with the stacked structure and the width of the minor groove of them. The latter showed poor stability compared to the former, because of poor stacking of bases. And berenil could bind to the minor groove of d(CGAATTCG)$_2$ which is relatively narrow, more strongly than d(CGTATACG)$_2$ and this gave rise to large improvement in thermal stability of the d(CGAATTCG)$_2$ duplex, compared to d(CGTATACG)$_2$.

Recently a new method for magnetic resonance imaging based on the detection of relatively strong signal from intermolecular multiple quantum coherences (iMQCs) is reported. Such a signal would not be observable in the conventional framework of magnetic resonance; it originates in long-range dipolar couplings that are traditionally ignored. In this paper, we present the results of experimental studies to assess the feasibility of intermolecular double quantum coherences (iDQCs) imaging in humans. We show that the iDQC images are readily observable at 4T and that they do indeed provide different contrast than appears in conventional images.

Four secondary metabolites from an unidentified tunicate were isolated by treatment with trichloroethyl chloroformate(TECF) or acetic anhydride in pyridine. Their structures were determined by an extensive NMR analysis and the configuration of diacetyl derivatives(3a, 4a) was assigned by comparing with NMR data of a similar compound. Three new naturally occurring compounds (1, 3, 4) showed potent brine shrimp lethality and antifungal effect against Candia albicans.

We obtained the chemical shifts of amide protons (NHs) in helical peptides at various temperatures and trifluoroethanol (TFE) concentrations using 2-dimensional NMR spectroscopy. These NH chemical shifts and their temperature dependence exhibited characteristic periodicity of 3-4 residues per cycle along the helix, where downfield shifted NHs showed larger temperature dependence. In an attempt to understand these observations, we focused on hydrogen bonding changes in the peptides and examined the validity of two possible explanations: (1) changes in intermolecular hydrogen bonding caused by differential solvation of backbone carbonyl groups by TFE, and (2) changes in intramolecular hydrogen bonding due to disproportionate variations in the hydrogen bonding within the peptide helix. Interestingly, the slowly exchanging NHs, which were on the hydrophobic side of the helix, showed consistently larger temperature dependences. This could not be explained by the differential solvation assumption, because the slowly exchanging NHs would become more labile if the preceding carbonyl groups were preferentially solvated by TFE. We suggest that the disproportionate changes in intramolecular hydrogen bonding better explain both the temperature dependence and the exchange behavior observed in this study.