• 한국진공학회:학술대회논문집
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• 한국진공학회 2014년도 제46회 동계 정기학술대회 초록집
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• pp.192.2-192.2
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• 2014

Among various dopant candidates, nitrogen (N) atoms are considered as the most effective dopants to improve the diverse properties of graphene. Unfortunately, recent experimental and theoretical studies have revealed that different N-doped graphene (NGR) conformations can result in both p- and n-type characters depending on the bonding nature of N atoms (substitutional, pyridinic, pyrrolic, and nitrilic). To overcome this obstacle in achieving reliable graphene doping, we have carried out density functional theory calculations and explored the feasibility of converting p-type NGRs into n-type by introducing additional dopant candidates atoms (B, C, O, F, Al, Si, P, S, and Cl). Evaluating the relative formation energies of various binary-doped NGRs and the change in their electronic structure, we conclude that B and P atoms are promising candidates to achieve robust n-type NGRs. The origin of such p- to n-type change is analyzed based on the crystal orbital Hamiltonian population analysis. Implications of our findings in the context of electronic and energy device applications will be also discussed.

• Journal of Microbiology and Biotechnology
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• 제26권12호
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• pp.2179-2183
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• 2016

Nitrilases pose attractive alternatives to the chemical hydrolysis of nitrile compounds. The activity of bacterial nitrilases towards substrate is intimately tied to the formation of large spiral-shaped oligomers. In the nitrilase CynD (cyanide dihydratase) from Bacillus pumilus, mutations in a predicted oligomeric surface region altered its oligomerization and reduced its activity. One mutant, CynD Y70C, retained uniform oligomer formation however it was inactive, unlike all other inactive mutants throughout that region all of which significantly perturbed oligomer formation. It was hypothesized that Y70 is playing an additional role necessary for CynD activity beyond influencing oligomerization. Here, we performed saturation mutagenesis at residue 70 and demonstrated that only tyrosine or phenylalanine is permissible for CynD activity. Furthermore, we show that other residues at this position are not only inactive, but have altered or disrupted oligomer conformations. These results suggest that Y70's essential role in activity is independent of its role in the formation of the spiral oligomer.

• Journal of Microbiology and Biotechnology
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• 제14권4호
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• pp.881-884
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• 2004

Apoptosis inducers for cancer therapy have been studied. Among hundreds of inducers, peptide anticancer drugs have many advantages such as being not harmful to humans, high selectivity, and dependence on their structures. Naltriben (NTB) is an octapeptide consisting of DPhe-Cys-Tyr-DTrp-Orn-Thr-Pen-Thr-$NH_2$. Several NTB analogues are known. In this experiment, apoptotic activities of NTB analogues with 8 amino acids were tested using flow cytometry. The conformational study of NTB was carried out using NMR spectroscopy and molecular modeling. Here, the relationships between conformations of NTB analogues and their apoptotic effects are reported.

• 생명과학회지
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• 제8권2호
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• pp.223-233
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• 1998

Molecular chaperone의 발견은 생명과학자들에게 살아있는 세포 내에서 어떻게 생체활성단백질이 만들어지고 유지되는지에 대한 자극과 함께 그것을 증명하기 위한 실험동기를 부여하였다. 초기에는 Molecular chaperone이 nucleosomes의 assembly에 관여하는 단백질을 설명하기 위하여 사용되었으나, 지금은 기본적인 세포생리기능의 하나인 단백질의 folding과 assembly를 돕는 assistant protein으로 주로 사용된다. 단백질합성 뿐만 아니라 단백질수송, oligomeric structure의 assembly와 disassembly, heat shock을 포함한 각종 내, 외부스트래스에 의해서 변성된 단백질의 세로내분화와 회복에도 Molecular chaperone이 관여하고 있다. 그러나 아직까지는 Molecular chaperone들의 3차구조와 그들간의 상호작용에 관한 정보가 부족하여 크게 진전되지 못하고 있지만, 많은 연구자에 의한 정보축적으로 인하여 빠른 시일 내에 Molecular chaperone에 세포내역할이 분명하게밝혀질 것이다.

• EDISON SW 활용 경진대회 논문집
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• 제4회(2015년)
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• pp.48-52
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• 2015

Control of polymer conformations in heterogeneous confinement plays an important role in natural and engineering processes. We present a simulation study on the conformational structure and dynamics of a single, flexible polymer in a dense array of nanoposts with different sizes and separations, especially, when the volume of the interstitial space formed between four nanoposts is less than the size of the polymer chain. When a polymer is placed in the array of nanoposts, the size of polymer increases compared with that in the absence of nanoposts due to the confinement effect. It is shown that when a polymer is confined in the array of nanoposts the chain is elongated in the direction parallel to the nanoposts. As the interstitial volume between four nanoposts decreases either by increasing the nanopost diameter or by decreasing the separation between nanoposts, the chain elongation becomes more pronounced. On the contrary, the polymer size varies in a non-monotonic fashion, with an initial elongation followed by a chain contraction, as the interstitial volume is reduced both by increasing the nanopost diameter and decreasing the separation at the same time while keeping constant the width of the passageway between two nanoposts. The simulation analysis shows that the non-monotonic dependence of polymer size is determined by interplay between the chain alignment along the nanoposts in each interstitial volume and the chain spreading through passageways over several interstitial volume.

• Bulletin of the Korean Chemical Society
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• 제31권11호
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• pp.3385-3390
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• 2010

$Li^+$ ion complex of azacrown ether with restricted motion of freedom and pseudo-bilateral symmetry was studied by infrared spectroscopy, which has shown simplified and broadened vibrational features. The C=O and N-H stretching bands, in particular, shows anomalous broadening nearly ${\sim}50\;cm^{-1}$. The density functional calculation at the level of BP86/6-31+$G^{**}$ shows that $Li^+$ ion is trapped and rather free to move around inside the cavity, as much as about $0.70\;{\AA}$. Through the relocation of $Li^+$ ion inside the cavity, the conformational changes would occur rapidly in its symmetry $C_1\;{\rightleftarrows}\;C_2\;{\rightleftarrows}\;C_1$$. The potential barrier was obtained to be merely ~2.2 kJ/mol for $C_1\;{\rightarrow}\;C_2$. During this conformational alteration, the amide backbone twists concurrently its dihedral angle side to side about up to ${\pm}3$ degree. Selected vibrational modes were interpreted in terms of the force constant variations of local symmetry coordinates between conformations in the framework of $C_1\;{\rightleftarrows}\;C_2\;{\rightleftarrows}\;C_1$.

• 대한화학회지
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• 제27권2호
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• pp.150-156
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• 1983

몇 가지 용매에 대하여 옥소디피로메텐과 빌리루빈의 흡수스펙트라 이동현상을 연구하였다. 메탄올이나 아세트산용액 중에서는 옥소디피로메텐이 수소결합을 하여 컨쥬게이션이 많이 되는 형으로 존재하며, 강산 존재하에서는 엔올 형으로 흡수한다. 옥소디피로메텐이나 빌리루빈의 큰 몰흡광계수와 많은 알킬기가 치환된 옥소디피로메텐이 장파장을 흡수하는 것으로 보아 이들의 처음여기 상태는 ${\pi}{\rightarrow}{\pi}^{\ast}$전이일 것이다.

• 한국동물위생학회지
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• 제35권3호
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• pp.207-213
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• 2012

The trunk conformations of the Gyeongju Donggyeongi (GD), Korean native dog was measured in the present study. Also, the information of reproductive activity was investigated in GD dogs. A total of 73 dogs were randomly selected out of 121 dogs in the Gyeongju County in July 2010, which were registered by inserting electronic chips in the withers. The hair colors of the GD were white, yellow, black and tiger brindle, the mean withers heights were $45.46{\pm}4.17cm$ and $49.28{\pm}3.56cm$ for female and male dogs, respectively The mean body length to withers height ratios were 117.63% and 116.4% for the female and male dogs. Concerning the reproductive capability of the GD, the mean litter number was $4.6{\pm}1.7$, the optimal mating time was $12.5{\pm}2.3$ days after the rutting season and the mean gestation period was $60.2{\pm}2.8$ days. The results of this study would be useful for compiling the official standard for the adult GD.

• 한국진공학회:학술대회논문집
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• 한국진공학회 2013년도 제44회 동계 정기학술대회 초록집
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• pp.654-654
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• 2013

One of the most important yet unresolved problems in molecular electronics is the controversy over the number and nature of multiple conductance peaks in single-molecule junctions. Currently, there are three competing explanations of this observation: (1) manifestation of different molecule-electrode contact geometries, (2) formation of gauche defects within the molecular core, (3) involvement of different electrode surface orientations [1]. However, the exact origin of multiple conductance peaks is not yet fully understood, which indicates our incomplete understanding of the scientifically as well as techno-logically important organic-metal contacts. To theoretically resolve this problem, we previously applied a multiscale computational approach that combines force fields molecular dynamics (FF MD), density functional theory (DFT), and matrix Green's function (MGF) calculations [2] to a thermally fluctuating haxanedithiol (C6DT) molecule stretched between flat Au(111) electrodes, but could observe only a single conductance peak [3]. In this presentation, using DFT geometry optimizations and MGF calculations, we consider molecular junctions with more realistic molecule-metal contact conformations and Au(111) electrode surface directions. We also conduct DFT-based molecular dynamics for the highly stretched junction models to confirm our conclusion. We conclude that the S-Au coordination number should be the more dominant factor than the electrode surface orientation.

• 한국응용과학기술학회지
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• 제24권1호
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• pp.61-66
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• 2007

X-ray diffraction studies have been made to investigate the effects of binding of ADP, ADP+Vi, ADP+AIF4, $ADP+BeF_3$ on the structure of glycerinated rabbit skeletal muscle in the rigor state. Although these phosphate analogs are known to bind actively cycling myosin heads, it is not clear whether they can bind to the attached heads in the rigor muscle. We have found that these analogs can bind to the myosin heads attached to actin filaments in the rigor state. The present results indicate that (1) bound myosin heads altered their conformation in the proximal end toward the plane perpendicular to the fiber axis when MgADP bound to them, and (2) myosin heads were dissociated substantially (up to 50%) from actin filaments but still remained in the vicinity of actin filaments when MgADP and metallofluorides (AIF4 and BeF3) or vanadate bound to them. We detected new conformations of myosin heads attached to actin filaments when they had MgADP or ADP.Pi analogs. We report here these findings on the effects of MgADP and MgADP+phosphate analogs to the rigor crossbridges.