• Bulletin of the Korean Chemical Society
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• 제32권6호
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• pp.2097-2100
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• 2011

• Proceedings of the Korean Society of Fisheries Technology Conference
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• 한국어업기술학회 2001년도 추계 수산관련학회 공동학술대회발표요지집
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• pp.237-238
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• 2001

Chitin is the second most abundant natural polymer after cellulose. It is mainly extracted from crustaceous shells and cell walls of fungi, insects and yeast. Chitin is known to be insoluble in most common solvents except for strong acids or N,N-dimethylacetamid because of its rigid crystalline structure through intra- and intermolecular hydrogen bonds. Therefore, different derivatives have been prepared based on chemical and enzymic modification of chitin. (omitted)

• Bulletin of the Korean Chemical Society
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• 제29권11호
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• pp.2284-2286
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• 2008

• Bulletin of the Korean Chemical Society
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• 제30권1호
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• pp.264-266
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• 2009

• Macromolecular Research
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• 제8권2호
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• pp.53-58
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• 2000

Stabilities and structures of resorcinol formaldehyde resins (RF resins) and their dependence on solvent were studied by molecular mechanics and molecular dynamics. Dimers to decamers of the RF resins in the conditions of dielectric constant = 1.00, 21.01, 36.64, and 80.10 were calculated. The average distance between oxygen atoms in 1-hydroxyl groups of adjacent resorcinols of the resins became longer with increased dielectric constant of the environment. The number of intramolecular hydrogen bonds of the resins decreased by increasing the dielectric constant of the environment. The RF resin structure on the surface of fabric or steel cord was explained based on the present calculation.

• Bulletin of the Korean Chemical Society
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• 제16권11호
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• pp.1079-1084
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• 1995

New cyclophanes having multilactam linkages were synthesized and characterized. One-pot coupling reaction of 2,6-pyridinedicarbonyl dichloride and a diamine gave a tetralactam, a hexalactam, and a octalactam in good yields. The TLC behaviour, the molecular symmetry shown by 1H NMR spectrum, and the fragmentation patterns shown by FAB mass spectrum of the octalactam support its monocyclic structure.

• Journal of the Korean Chemical Society
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• 제53권6호
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• pp.640-652
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• 2009

We have performed mPW1PW91 calculations to investigate the conformational characteristics and hydrogen bonds of p-tert-butylcalix[4]arene (1), p-tert-butylcalix[5]arene (2), calix[6]arene (3) and p-tertbutylcalix[6]arene (4). The structures of the different conformers of 1-3 were optimized by using mPW1PW91/6-31+G(d,p) method. The relative stability of the four conformers of 1 is in the following order: cone (most stable) > partial-cone > 1,2-alternate > 1,3-alternate. The relative stability of the conformers of 2 is in the following order: cone (most stable) > 1,2-alternate > partial-cone > 1,3-alternate. The relative stability of the various conformers of 3 is in the following order: cone (pinched: most stable) > partial-cone > cone (winged) - 1,2-alternate - 1,2,3-alternate > 1,4-alternate > 1,3-alternate > 1,3,5-alternate. The structures of the various conformers of 4 were optimized by using the mPW1PW91/6-31G(d,p) method followed by single point calculation of mPW1PW91/6-31+G(d,p). The relative stability of the conformers of 4 is in the following order: cone (pinched) > 1,2-alternate > cone (winged) > 1,4-alternate - partial-cone > 1,2,3-alternate > 1,3,5-alternate > 1,3-alternate. The primary factor affecting the relative stabilities of the various conformers of the 1-4 are the number and strength of the intramolecular hydrogen bonds. The hydrogen-bond distances are discussed based on two different calculation methods (B3LYP and mPW1PW91).

• Archives of Pharmacal Research
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• 제9권4호
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• pp.223-227
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• 1986

The structure of alclofenac was determined by single crystal X-ray diffraction analysis. The compound was recrystallized from chloroform solution in monoclinic system space group $C_{2}$/c, with Z = 8, a = 8, a = 23.349(9), b =14.295 (3), c = 7.192 (2) $\AA$, $\beta$ = 111.32 (3)$^{\circ}$, and $d_{dbs}$ = 1.29, $d_{caic}$ = 1.30. The structure was solved by direct method and refined by least-squares procedure to the final R-value being 0.044 for 1055 reflections (F ${\geq}6${\sigma}$(F)). The molecules are dimerized by OH..O type hydrogen bonds related by two-fold axis.

• Bulletin of the Korean Chemical Society
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• 제25권4호
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• pp.466-470
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• 2004

The crystals of the new melaminium salt, i.e. melaminium acetate acetic acid solvate monohydrate, $C_3H_7N_6^+ {\cdot}CH_3COO^- {\cdot}CH_3COOH{\cdot}H_2O$, were obtained by the slow evaporation of an aqueous solution at room temperature. Powder infrared and Raman spectra were measured and interpreted. The vibrational spectra in the region of internal vibrations of ions corroborate structural data recently published by Perpetuo and Janczak.$^1$ Some spectral features of this new crystal are referred to corresponding one for melamine crystal as well as other melamine complexes in crystalline form. Hydrogen-bonded network present in the crystal gives notable vibrational effect.

• Bulletin of the Korean Chemical Society
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• 제29권4호
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• pp.741-748
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• 2008

We have studied the folding mechanism of $\beta$ -hairpins in the proteins 1GB1, 3AIT and 1A2P by conducting unfolding simulations at moderately high temperatures. The analysis of trajectories obtained from molecular dynamics simulations in explicit aqueous solution suggests that the positions of the hydrophobic core residues lead to subtle differences in the details of folding dynamics. However, the folding of three different hairpins can be explained by a unified mechanism that is a blend of the hydrogen-bond-centric and the hydrophobiccentric models. The initial stage of $\beta$-hairpin folding involves various partially folded intermediate structures which are stabilized by both the van der Waals interactions of hydrophobic core residues and the electrostatic interactions of non-native hydrogen bonds. The native structure is obtained by forming native contacts in the final tune-up process. Depending on the relative positions of the hydrophobic residues, the actual mechanism of hairpi n folding may or may not exhibit well-defined intermediates.