• Molecules and Cells
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• 제42권6호
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• pp.460-469
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• 2019

Bacterial ${\alpha}-type$ carbonic anhydrase (${\alpha}-CA$) is a zinc metalloenzyme that catalyzes the reversible and extremely rapid interconversion of carbon dioxide to bicarbonate. In this study, we report the first crystal structure of a hyperthermostable ${\alpha}-CA$ from Persephonella marina EX-H1 (pmCA) in the absence and presence of competitive inhibitor, acetazolamide. The structure reveals a compactly folded pmCA homodimer in which each monomer consists of a 10-stranded ${\beta}-sheet$ in the center. The catalytic zinc ion is coordinated by three highly conserved histidine residues with an exchangeable fourth ligand (a water molecule, a bicarbonate anion, or the sulfonamide group of acetazolamide). Together with an intramolecular disulfide bond, extensive interfacial networks of hydrogen bonds, ionic and hydrophobic interactions stabilize the dimeric structure and are likely responsible for the high thermal stability. We also identified novel binding sites for calcium ions at the crystallographic interface, which serve as molecular glue linking negatively charged and otherwise repulsive surfaces. Furthermore, this large negatively charged patch appears to further increase the thermostability at alkaline pH range via favorable charge-charge interactions between pmCA and solvent molecules. These findings may assist development of novel ${\alpha}-CAs$ with improved thermal and/or alkaline stability for applications such as $CO_2$ capture and sequestration.

• Bulletin of the Korean Chemical Society
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• 제34권12호
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• pp.3749-3754
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• 2013

Two 3D isomorphous and isostructural complexes, namely, $[Zn(BDOA)(bpy)(H_2O)_2]_n$ (1) and $[Cd(BDOA)-(bpy)(H_2O)_2]_n$ (2); (BDOA = Benzene-1,4-dioxyacetic acid, bpy = 4,4'-bipyridine) were synthesized under hydrothermal conditions and characterized by means of elemental analyses, thermogravimetric (TG), infrared spectrometry, and single crystal X-ray diffraction. Complexes 1 and 2 crystallize in the triclinic system, space group P-1 and each metal ion in the complexes are six-coordinated with the same coordination environment. In the as-synthesized complexes, $BDOA^{2-}$ anions link central metal ions to form a 1D zigzag chain $[-BDOA^{2-}-Zn(Cd)-BDOA^{2-}-Zn(Cd)-]_{\infty}$, whereas bpy pillars connect metal ions to generate a 1D linear chain $[-bpy-Zn(Cd)-bpy-Zn(Cd)-]_{\infty}$. Both infinite chains are interweaved into 2D grid-like layers which are further constructed into a 3D open framework, where hydrogen bonds play as the bridges between the adjacent 2D layers. Luminescent properties of complex 1 showed selectivity for $Hg^{2+}$ ion.

• 대한화학회지
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• 제28권4호
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• pp.205-209
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• 1984

Thiosinamine, $H_2NCSNHCH_2CHCH_2$의 결정 및 분자구조를 X-선 회절법으로 규명하였다. 이 결정은 공간군 $P2_1/a$의 단사정계에 속하며 단위세포상수는 a = 9.819(3), b = 8.553(3), c = 9.170(2)${\AA}$, ${\beta}$ = 127.3(1)$^{\circ}$이고 z = 4이다. 814개의 회절 반점에 대한 강도 data는 Rigaku-Denki 자동 4축 회절기를 써서 얻었다. 구조는 직접법과 Fourier법으로 규명하였으며 좌표의 정밀화는 Full Matrix 최소 자승법에 의하여 행하였고 최종의 R값은 0.046이다. Thiourea moiety는 평면이며, 결합길이와 결합각은 thiourea unit를 포함하는 화합물에서 얻어진 값들과 잘 일치하고 있다. 분자들은 결정내에서 b축을 따라 두 종류의 N-H${\cdots}$S수소결합에 의하여 상호 결합하고 있다.

• Bulletin of the Korean Chemical Society
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• 제31권9호
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• pp.2581-2587
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• 2010

Nitration of tyrosine and tryptophan residues is common in cells under nitrative stress. However, physiological consequences of protein nitration are not well characterized on a molecular level due to limited availability of the 3D structures of nitrated proteins. Molecular dynamics (MD) simulation can be an alternative tool to probe the structural perturbations induced by nitration. In this study we developed molecular mechanics parameters for 3-nitrotyrosine (NIY) and 6-nitrotryptophan (NIW) that are compatible with the AMBER-99 force field. Partial atomic charges were derived by using a multi-conformational restrained electrostatic potential (RESP) methodology that included the geometry optimized structures of both $\alpha$- and $\beta$-conformers of a capped tripeptide ACE-NIY-NME or ACE-NIW-NME. Force constants for bonds and angles were adopted from the generalized AMBER force field. Torsional force constants for the proper dihedral C-C-N-O and improper dihedral C-O-N-O of the nitro group in NIY were determined by fitting the torsional energy profiles obtained from quantum mechanical (QM) geometry optimization with those from molecular mechanical (MM) energy minimization. Force field parameters obtained for NIY were transferable to NIW so that they reproduced the QM torsional energy profiles of ACE-NIW-NME accurately. Moreover, the QM optimized structures of the tripeptides containing NIY and NIW were almost identical to the corresponding structures obtained from MM energy minimization, attesting the validity of the current parameter set. Molecular dynamics simulations of thioredoxin nitrated at the single tyrosine and tryptophan yielded well-behaved trajectories suggesting that the parameters are suitable for molecular dynamics simulations of a nitrated protein.

• 대한화학회지
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• 제19권2호
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• pp.85-91
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• 1975

피페리디노티오세미카르바지드의 결정구조가 X-선을 이용한 단결정 해석에 의하여 해명되었다. 공간군은 $P2_1/c$이며 단위세포는 4분자를 포함하고 있고, 단위세포는 4분자를 포함하고 있고, 세포상수는 $a=14.68{\pm}0.04,\;b=4.59{\pm}0.02,\;c=12.92{\pm}0.04{\AA},\;{\beta}=109.4{\pm}0.2^{\circ}$이다. 3차원적인 회절반점의 강도는 목측에 의하여 얻었다. 결정구조는 패터슨 함수의 해석으로 밝혔고, 원자좌표치는 최소자승법으로 정밀화하였으며 378개의 독립적인 회절반점에 대한 최종 R값은 0.14이었다. 수소결합에는 $N-H{\cdot}{\cdot}{\cdot}S$ 형과 $N-H{\ldots}N$형의 두종류가 있다. $N-H{\ldots}S$형의 길이는 3.28 및 $3.39{\AA}$이고, $N-H{\ldots}N$형의 길이는 $3.03{\AA}$이다. 수소결합외의 분자들을 연결하는 힘은 van der Wasls힘이다.

• Bulletin of the Korean Chemical Society
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• 제14권6호
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• pp.713-717
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• 1993

The crystal structure of the potassium salt of penicillin V has been studied by the X-ray crystallographic methods. Crystal data are as follows; potassium 3,3-dimethyl-7-oxo-6-phenoxyacetoamido-4-thia-1- azabicyclo[3.2.0]-heptane-2${\alpha}$-carboxylate, $K^+{\cdot}C_{16}H_{18}N_2O_5S^-$, $M_r$= 388.5, triclinic, Pl, a= 9.371 (1), b= 12.497 (2), c= 15.313 (2) ${\AA},\;{\alpha}= 93.74\;(2),\;{\beta}=99.32\;(1),\;{\gamma}=90.17\;(1)^{\circ},\;V=1765.7\;(2)\;{\AA}^3$, Z=4, $D_m=1.461\;gcm^{-1},\;{\lambda}(Cu\;K{\alpha})=1.5418\;{\AA},\;{\mu}=40.1\;cm^{-1}$, F(000)=808, T=296 K. The structure was solved by the heavy atom and difference Fourier methods with intensity data measured on an automated four-circle diffractometer. The structure was refined by the full-matrix least-squares method to a final R= 0.081 for 3563 observed $[I_0{\geq}2{\sigam}(I_0)]$ reflections. The four independent molecules assume different overall conformations with systematically different orientations of the phenyl groups although the penam moieties have the same closed conformations. There are intramolecular hydrogen bonds between the exocyclic amide nitrogen and phenoxy oxygen atoms. The penam moiety is conformationally very restricted although the carboxyl and exocyclic amide groups apparently have certain rotational degrees of freedom but the phenyl group is flexible about the ether bond despite the presence of the intramolecular N-H${\cdots}$O hydrogen bond. There are complicated pseudo symmetric relationships in the crystal lattice. The penam moieties are related by pseudo 20.5 screw axes and the phenyl groups by pseudo centers of symmetry. The potassium ions, related by both pseudo symmetries, form an infinite zigzag planar chain parallel to the b axis. Each potassium ion is coordinated to seven oxygen atoms in a severely distorted pentagonal bipyramid configuration, forming the infinite hydrophilic channels which in turn form the molecular stacks. Between these stacks, there are only lipophilic interactions involving the phenyl groups.

• 비교문화연구
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• 제48권
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• pp.253-287
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• 2017

이 글의 목적은 본 연구자가 에티오피아 아셀라 타운에서의 현지조사를 통해 수집한 자료를 토대로, 종족 현상을 다층적 맥락에서 살펴보는 데 있다. 생태학적 조건, 양대 종족의 숫자상 균형, 빈번한 종족 외혼 및 '젖 먹이기'라는 사회문화적 관행의 영향 등으로 인해, 이 타운에서는 집단적 수준의 종족 갈등이 거의 발생하지 않았다. 하지만 이러한 관행의 긍정적인 영향에도 불구하고, 아셀라에서는 지배 종족에 의한 차별과 위협이 지속적으로 발생해 온 것으로 파악되었다. 대개의 제보자는 종족 외혼이 종족 집단 및 공동체 구성원의 유대를 강화하고, 상이한 종족 문화를 습득하고, 사람들 간의 관용 정신을 배양하고, 혼종적(다중적) 종족 정체성을 가진 우수한 2세를 생산하는 데 기여한다고 여기고 있었다. 그러나 일부 제보자는 종족 외혼이 그 당사자의 이기적인 선택에 불과할 뿐만 아니라 종족 정체성을 손상시키므로, 결코 바람직한 일이 아니라는 입장을 견지했다. 상당수의 제보자는 현재 진행 중인 오로모화가 지극히 당연한 현상이라 여기고 있는 반면, 일부 제보자는 오로모화를 강제성, 피상성 및 생존 전략의 맥락에서 파악될 필요가 있다고 역설했다.

• Journal of Hospice and Palliative Care
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• 제25권2호
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• pp.55-65
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• 2022

Caring for patients with cancer is highly stimulating and rewarding, attracting health professionals to the field who enjoy the challenge of managing a complex illness. Health professionals often form close bonds with their patients as they confront ongoing disease or treatment impacts, which may be associated with multiple losses involving function and/or eventual loss of life. Ongoing exposure to patient loss, along with a challenging work setting, may pose significant stress and impact health professionals' well-being. The prevalence rates of burnout and compassion fatigue (CF) are significant, yet health professionals have little knowledge on these topics. A 6-week continuing education program consisting of weekly small-group video-conferencing sessions, case-based learning, and an online community of practice was delivered to health care providers providing oncology care. Program content included personal, organization and team-related risk and protective factors associated with CF, grief models, and strategies to mitigate against CF. Content analysis was completed as part of the program evaluation. In total, 189 participants (93% nurses) completed the program, which was associated with significant improvements in confidence and knowledge of CF and strategies to support self and team resilience. Qualitative themes and vignettes from experiences with the program are presented. Key themes included knowledge gaps, a lack of support related to CF and strategies to support resilience, organization-and team-based factors that can inhibit expression about the impacts of clinical work, the health professional as a "person" in caregiving, and the role of personal variables, self-skill practices, and recommendations for education and support for self and teams.

• Journal of the Korean Wood Science and Technology
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• 제52권5호
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• pp.504-523
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• 2024

Timber industry waste is being examined for cellulose manufacturing to give important benefits. The study's goal is to investigate the properties of cellulose powder derived from sawdust waste after it has been reinforced with ferrous-ferric oxide nanoparticles (Fe₃O₄-NPs). Sawdust cellulose powder was produced from Sengon (Albizia chinensis) wood waste in this study. The crushed sawdust waste is handled with alkalization and bleaching. Cellulose powder is then reinforced with Fe₃O₄-NPs at 10 wt.%, 20 wt.%, and 30 wt.%. The magnetic cellulose powder was analysed by X-ray diffraction, Fourier Transform Infrared, scanning electron microscopy morphology, magnetic vibrating sample magnetometer, Brunauer-Emmett teller, and adsorption tests for Methylene Blue and Congo Red dyes. Structure study identifies sawdust as cellulose 1β, with peaks at 14°, 16°, and 22° diffraction angles. The addition of Fe₃O₄-NPs reduces the crystalline index of sawdust cellulose powder from 68.50% to 63.38%, and functional group bond analysis revealed many peak shifts indicating a change in the chemical bonds of magnetic cellulose powder. Incorporating Fe₃O₄-NPs into sawdust cellulose powder confers magnetic and superparamagnetic properties to the sawdust cellulose. Similarly, the surface texture of magnetic cellulose seems rougher as the surface area increases. These parameters imply a 31.8% increase in Congo Red adsorption, using adsorption kinetics based on the pseudo-first-order model.

• Bulletin of the Korean Chemical Society
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• 제35권5호
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• pp.1479-1484
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• 2014

Based on the full optimized molecular geometric structures at B3LYP/cc-pvtz method, a new designed compound, 4,6,8-trinitro-4,5,7,8-tetrahydro-6H-furazano[3,4-f ]-1,3,5-triazepine was investigated in order to look for high energy density compounds (HEDCs). The analysis of the molecular structure indicates that the seven-membered ring adopts chair conformation and there exist intramolecular hydrogen bond interactions. IR spectrum and heat of formation (HOF) were predicted. The detonation velocity and pressure were evaluated by using Kamlet-Jacobs equations based on the theoretical density and condensed HOF. The bond dissociation energies and bond orders for the weakest bonds were analyzed to investigate the thermal stability of the title compound. The results show that $N_1-N_6$ bond is the trigger bond. The crystal structure obtained by molecular mechanics belongs to $Pna2_1$ space group, with lattice parameters Z = 4, a = 15.3023 ${\AA}$, b = 5.7882 ${\AA}$, c = 11.0471 ${\AA}$, ${\rho}=2.06gcm^{-3}$. In addition, the analysis of frontier molecular orbital shows the title compound has good stability and high chemical hardness.