• Bulletin of the Korean Chemical Society
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• 제16권7호
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• pp.649-653
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• 1995

Solution-state structure of native F430 was determined by using NMR methods and NMR-based distance geometry (DG) computations. Structures were generated with loose NOE-derived interproton distance restraints (2.0-2.5 Å, 2.0-3.5 Å and 2.0-4.5 Å for strong, medium, and weak NOE cross-peak intensities, respectively). 2D NOESY back-calculations of structures were subsequently carried out for establishing the consistence between experimental data and DG-model structures. The back-calculated 2D NOESY spectra of resulting DG structures were well consistent with experimental 2D NOESY spectra. Superposition of 20 independent structures with macrocyclic ring atoms and all atoms of F430 afforded pairwise root mean square deviations (RMSD) of 0.025-0.125 Å and 0.64-1.3 Å, respectively. The macrocyclic rings of structures are well converged to a unique conformation with saddle-shaped deformation whereas most of side chains are not converged. The average dihedral angle (N1-N2-N3-N4, 27.78±1.50°) of 20 DG-structures exhibits that the macrocyclic ring conformation is puckered as much as 12,13-diepimeric F430 (28.75±4.07°).

• Archives of Pharmacal Research
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• 제12권1호
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• pp.52-57
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• 1989

The structure of cinmetacin was determined by single crystal X-ray diffraction analysis. The compound was recrystallized from a mixture of acetone and water in orthorhombic, space group $P2_12_12_1$, with Z=4, a=35.681(8), b=9.482(2), c:5.071(1) ${\AA}$, $D_x=1.352 g/cm^3$, and $D_m=1.35g/cm^3$. The structure was solved by direct method and refined by least-squares procedure to the final R value of 0.036 for 1441 observed reflections ($F{\geq}3{\sigma}(F)$). The carboxyl group of the molecule is nearly perpendicular to the indole ring. The dihedral angle between indole ring and phenyl group is $64.5^{\circ}$. The molecules are linked together via O(1)-H ----O(3) hydrogen bonds, and arranged along 2-fold screw axis in the crystal. The intermolecular contacts are the normal van der Waals' forces.

• 공업화학
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• 제33권4호
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• pp.425-430
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• 2022

L-alanine (LA, as an amino acid residue) pentamer model was used to investigate changes in the dihedral angle, intramolecular hydrogen bonding and formation energies during structural optimization. LA pentamers having four conformation types [𝛽: 𝜑/𝜓=t-/t+, 𝛼: 𝜑/𝜓=g-/g-, PP_II: 𝜑/𝜓=g-/t+ and P-like: 𝜑/𝜓= g-/g+] were carried out by quantum chemical calculations (QCC) [B3LYP/6-31G(d,p)]. In LA, 𝛽, 𝛼, and P-like types did not change by optimization, having an intra-molecular hydrogen bond: NH⋯OC (H-bond), and PP_II types in the absence of H-bond were transformed into P-like at the designated 𝜓 of 140°, and to 𝛽 at that of 160° or 175°. P-like and 𝛼 were about 0.5 kcal/mol/mu more stable than 𝛽. In order to understand the processes of the transformations, the changes of 𝜑/𝜓, distances of NH-OC (d_NH/CO) and formation energies (𝜟E, kcal/mol/mu) were examined.

• International Journal of Advanced Culture Technology
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• 제11권2호
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• pp.323-329
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• 2023

In this study, Proline pentamer model was used to investigate change in the dihedral angle, intramolecular hydrogen bonding and formation energies during structural optimization. L-Proline (LP, as an imino acid residue) pentamers having four conformation types [β: φ/ψ=t−/t+, α: φ/ψ=g−/g−, PP_II: φ/ψ=g−/t+ and Plike: φ/ψ= g−/g+] were carried out by QCC [B3LYP/6-31G(d,p)]. The optimized structure and formation energy were examined for designated structure. In LP, P-like and PP_II types did not change by optimization, and β types were transformed into PP_II having no H-bond independently of the designated ψ values. PP_II was more stable than P-like by about 2.2 kcal/mol/mu. The hydrogen bond distances of d2(4-6) type H-bonds were 1.94 - 2.00Å. In order to understand the processes of the transformations, the changes of φ/ψ, distances of NH-OC (d_NH/CO) and formation energies (ΔE, kcal/mol/mu) were examined.

• Journal of Photoscience
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• 제4권2호
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• pp.61-67
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• 1997

The model based on the idea that the p$_y$-orbital of the carbonyl oxygen is responsible to receiving hydrogen was devised for simulation of intramolecular hydrogen transfer. A Monte Carlo method was applied to free rotation of a molecular chain performed by changing the dihedral angles, and a "hit" was defined as the case when the migrating hydrogen comes within the region defined as the p$_y$-orbital and satisfies all the geometrical requirements for abstraction. A set of parameters was employed for defining the region and the requirements; $\tau$ was defined as the angle formed between O...H vector and its projection on the mean plane of the carbonyl group (- 43$\circ$ < $\tau$ < + 43$\circ$), $\Delta$ as the C=O...H angle (90 -15$\circ$ < $\Delta$ < 90 + 15$\circ$), $\theta$ as the O...H - C angle ( 180 - 80$\circ$< 0 < 180 + 80$\circ$), d as the distance from the center of the lobe of the p$_y$-orbital to hydrogen (0 < d < 1.04 ${\AA}$). The minimum value for the distance between carbonyl oxygen (O$_1$) and the migrating hydrogen (H$_i$) and for that between non-bonded atoms except the pair of O$_1$ and H$_i$ were assumed to be 0.52 ${\AA}$ and 1.54 ${\AA}$, respectively. The apphcation of this model to intramolecular $\beta$-, $\gamma$-, $\delta$-, $\epsilon$-, and $\zeta$-hydrogen abstraction in ketones and $\eta$- and $\theta$- proton transfer in oxoesters gave good results reflecting their photochemical behavior. The model was also used for prediction of photoreactivities of 2-(N,N-dibenzylamino)ethyl 2-, 3- and 4-benzoylbenzoate (1a - c). (1a - c).

• Journal of Biosystems Engineering
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• 제12권3호
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• pp.30-41
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• 1987

The geometrical shape of a plow bottom may be the most important factor affecting the performance of a plow for a given soil and operating conditions. There are various designs of the Jaenggi (Korean plow) available commercially, which may be different from each other and from the plow (Western plow) in respect to the shape and performance. This study was intended to investigate the geometrical characteristics of Jaenggi. The coordinate digitizer equipped with 3 potentiometers was designed and manufactured for measurement of the shape of curved plane of moldboard and share. The digitizer was connected to a microcomputer having the data acquisition system. This device was used to analyze the plow bottoms of 5 differently-made Jaenggis and one cylindrical plow. The results of the study are summarized as follows: 1. It was possible to measure easily and quickly the curved plane of plow bottom and to plot the view on three major plans using the coordinate digitizer electrically connected to a microcomputer system. 2. The shape of five Jaenggi bottoms analyzed could be characterized by the cutting angle having the range of $33-42^{\circ}$, the maximum share-lift angle of $41-50^{\circ}$, and the setting angle of moldboard wing of $46-70^{\circ}$. The most critical difference of the shape factors between the Jaenggi and the plow was found in the maximum share-lift angle, the former was more than twice as much as the latter. 3. The analysis of the shape of Jaenggi bottoms showed that the share projections on 3 major plans had a varied triangle, which was quite different from that of plow bottom. Especially, it was analyzed that the shape of furrow slice for the Jaenggi had a skewed rectangle, leaving a considerable height of the ridge at the furrow bottom. 4. The dihedral angle was similar range of $30-85^{\circ}$ for the all bodies investigated, but the directional angle was somewhat different from each other. The difference in directional angle was $5^{\circ}$ for the plow, $20^{\circ}$ for the Jaenggi A and $30^{\circ}$ for the Jaenggi B. 5. Area of the spherical representation region was 0.0328 for the plow, 0.1194 for the Jaenggi A and 0.1716 for the Jaenggi B. This may indicate that the plow came close to a working surface and the Jaenggi A and the Jaenggi B departed from a working surface to a somewhat greater extent.

• 한국결정학회지
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• 제16권2호
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• pp.102-106
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• 2005

The crystal structure of the title compound has been analyzed by single crystal X-ray diffraction method. The compound crystallized in the triclinic space group $P\bar{1}$ with a=11.300(6) ${\AA}$, c=18.716(10) ${\AA}$, ${\alpha}=82.833(10)^{\circ}$, ${\beta}=83.042(11)^{\circ}$, ${\gamma}=66.139(10)^{\circ}$, $V=2162(2)\;{\AA}^{3}$, Z=2 and R1=0.661 for 10578 unique reflections. The four $C_{5}Me_{5}$ planar groups from a tetrahedron with a mean dihedral angle $70.92(9)^{\circ}$ among them and the $Ti_{4}O_{6}$ cage sits at the center of the tetrahedron. Each Ti atom in the $Ti_{4}O_{6}$ cage is bonded by three bridging oxygen atoms and coordinated by a $C_{5}Me_{5}$ ligand with a mean distance $2.067{\AA}$ from Ti atoms to the centroids of the four five-membered rings. Two oxygen atoms facing each other in $Ti_{4}O_{6}$ cage are $4.051(3){\AA}$ away in average.

• Bulletin of the Korean Chemical Society
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• 제34권12호
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• pp.3771-3776
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• 2013

1-Alkyl-3-methylimidazolium chloride-LiCl melts were prepared from the reaction of 1-alkyl-3-methylimidazolium chloride ([RMIm]Cl; R=allyl or n-butyl) and lithium chloride, and their ability to dissolve cellulose was evaluated. The solubility of cellulose was greatly increased to 320% when [RMIm]Cl was replaced by [RMIm][$LiCl_2$]. Dissolved cellulose in LiCl/[RMIm]Cl melts was successfully regenerated by adding water and LiCl/[RMIm]Cl melts were easily recovered by removing water. As supported by the computational results, the higher solubility of cellulose in [RMIm][$LiCl_2$] can be ascribed to the increased bond distance between anion and C(2)-H of the imidazolium ring compared with that in [RMIm]Cl, thereby resulting in the increased interaction between $[LiCl_2]^-$ and the hydroxyl groups of cellulose.

• 한국전산유체공학회:학술대회논문집
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• 한국전산유체공학회 2008년도 춘계학술대회논문집
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• pp.97-100
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• 2008

Various flyers in nature have attracted great interests with a recent need for developing versatile and small-size flight vehicles. In the present study, we focus on the flying fish which has been observed to glide a long distance just above a seawater surface. Since previous studies have depended on the field observation or measurement of the physical parameters only, quantitative data of the flying fish flight has not been provided so far. Therefore, we evaluate the wing performance of the flying fish in gliding flight by directly measuring the lift, drag and pitching moment on real flying fish models (Cypselurus hiraii) in a wind tunnel. In addition, we investigate the roles of wing morphology like the enlarged pectoral and pelvic fins, and lateral dihedral angle of pectoral fins. With both the pectoral and pelvic fins spread, the lift-to-drag ratio is larger and the longitudinal static stability is enhanced than those with the pelvic fins folded. From the glide polar, we find that the wing performance of flying fish is equivalent to those of medium-size birds like the petrel, hawk and wood duck. Finally, we examine the effect of water surface underneath the flying fish and find that the water surface reduces the drag and increases the lift-to-drag ratio.

• 대한기계학회논문집A
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• 제24권9호
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• pp.2397-2405
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• 2000

The remeshing is a method to replace a distorted mesh by a new mesh without interrupting the finite element calculation. The remeshing procedure in this paper refers to the rezoning, for which a sm oothing process is developed to alleviate the distortions of mesh. In the paper, an automatic finite element rezoning system with tetrahedral elements for large deformation analysis has been developed. Our smoothing process is composed of two steps, a surface smoothing and a volume smoothing. In the surface smoothing, checking the dihedral angle and projection on surface patch reduced the change of shape and nodes penetrating die. The constrained Laplacian smoothing has been employed for the volume smoothing process. The state variables are mapped from old mesh to new mesh by using volume coordinates within a tetrahedral element. All these procedures have been linked to the NIKE3D program As illustrated in the examples the overall strategy ensures a robust and efficient rezoning scheme for finite element simulation of metal-forming processes.