• Bulletin of the Korean Chemical Society
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• 제33권11호
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• pp.3719-3726
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• 2012

Formation of Z-DNA, a left-handed double helix, from B-DNA, the canonical right-handed double helix, occurs during important biological processes such as gene expression and DNA transcription. Such B-Z transitions can also be induced by high salt concentration in vitro, but the changes in the relative stability of B-DNA and Z-DNA with salt concentration have not been fully explained despite numerous attempts. For example, electrostatic effects alone could not account for salt-induced B-Z transitions in previous studies. In this paper, we propose that the B-Z transition can be explained if counterion entropy is considered along with the electrostatic interactions. This can be achieved by conducting all-atom, explicit-solvent MD simulations followed by MM-PBSA and molecular DFT calculations. Our MD simulations show that counterions tend to bind at specific sites in B-DNA and Z-DNA, and that more ions cluster near Z-DNA than near B-DNA. Moreover, the difference in counterion ordering near B-DNA and Z-DNA is larger at a low salt concentration than at a high concentration. The results imply that the exclusion of counterions by Z-DNA-binding proteins may facilitate Z-DNA formation under physiological conditions.

• Bulletin of the Korean Chemical Society
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• 제27권7호
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• pp.1071-1074
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• 2006

• 한국초전도ㆍ저온공학회논문지
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• 제25권4호
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• pp.14-18
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• 2023

We have investigated the behavior induced by Ga substitution in B-1212 system and observed an anomalous superconductor-like resistivity drop with an onset near 260 K and an offset at 248 K in the nominal (B_0.65Ga_0.35)(Ba_1.25Sr_0.75)(Er_0.5Ca_0.5)Cu₂O_z compound. However, this property degraded with repeated cycling. Systematic studies of the superconducting properties of the (B_1-xGa_x)(Ba_1.25Sr_0.75)(Er_0.5Ca_0.5)Cu₂O_z compounds are reported and discussed in the context of the anomalous resistivity transition.

• 한국자기공명학회논문지
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• 제21권3호
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• pp.90-95
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• 2017

The Z-DNA domain of human ADAR1 ($Z{\alpha}_{ADAR1}$) produces B-Z junction DNA through preferential binding to the CG-repeat segment and destabilizing the neighboring AT-rich region. However, this study could not answer the question of how many base-pairs in AT-rich region are destabilized by binding of $Z{\alpha}_{ADAR1}$. Thus, we have performed NMR experiments of $Z{\alpha}_{ADAR1}$ to the longer DNA duplex containing an 8-base-paired (8-bp) CG-repeat segment and a 12-bp AT-rich region. This study revealed that $Z{\alpha}_{ADAR1}$ preferentially binds to the CG-repeat segment rather than AT-rich region in a long DNA and then destabilizes at least 6 base-pairs in the neighboring AT-rich region for efficient B-Z transition of the CG-repeat segment.

• 한국자기학회:학술대회 개요집
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• 한국자기학회 2011년도 자성 및 자성재료 국제학술대회
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• pp.155-155
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• 2011

• 대한화학회지
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• 제50권4호
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• pp.291-297
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• 2006

Cyclopropyl 링과 할로겐 원소가 결합된 붕소원자 사이의 hyperconjugation 효과를 알아보기 위하여 CPDFB와 CPCFB 분자의 여러 conformation과 transition state 구조들에 대해 DFT와 ab initio 방법을 사용하여 다양한 레벨에서 구조최적화 및 NBO 분석을 수행하였다. 그 결과 주요 상호작용 형태는 화합물에 따라 단일결합 오비탈 (C1-C3, C2-C3) n* (B9) 또는 *(B9-Cl11) 오비탈로 전자를 제공하는 것이었고 이때 안정화 에너지는 CPDFB 분자의 경우 6.63 kcal/mol, CPCFB 분자의 경우는 conformation에 따라 6.97(E-form)/6.79(Z-form) kcal/mol 이었다. 또한, BF2와 BFCl 기의 내부회전에 의한 회전장벽의 크기는 각각 5.3~6.7 kcal/mol과 5.7~6.5 kcal/mol로 기존에 보고된 실험값과 잘 일치함을 보였다. 마지막으로 CPCFB 분자의 conformers 중에서 Z-form이 global minimum으로 확인되었고 E-form 보다 0.2 kcal/mol 정도 안정하였다.

• Journal of Magnetics
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• 제16권2호
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• pp.192-195
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• 2011

The phase transition of vortex matter from solid to liquid was studied in iron-based superconductors. Based on the traditional vortex glass theory, we have examined the magnetoresistivity data of iron-based superconductors using our extended thermal activation model: $\rho(B,T)=\rho((T-T_g(B))/(T_c(0)-T_g(B)))^{v(z-1)}$. We predict that the magnetic field-dependent area S + $S_0$ which integrates $\rho$ with T is proportional to $B^{\beta}$, where ${\beta}$ is the vortex glass transition exponent. From our calculation, the vortex glass transition exponent is 0.33, close to the exponent of area $S_0$ + S is 0.31 in $SmO_{0.9}F_{0.1}FeAs$; the exponent of area S is 0.63, which is close to the irreversibility line exponent 2/3. Both of the results show the validity of our model. In addition, our model is shown to be effective in describing irreversibility behavior in layered superconductors.

• Journal of the Korean Physical Society
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• 제73권9호
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• pp.1370-1376
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• 2018

The electronic structures, magnetic properties and half-metallicity in $Zr_2RuZ$ (Z = Ga, In, Tl, Ge, Sn, and Pb) alloys with $AlCu_2Mn-$ and $CuHg_2Ti$-type structures were investigated using first-principles density functional theory (DFT) calculations. The calculations showed that $Zr_2RuIn$, $Zr_2RuTl$, $Zr_2RuSn$, and $Zr_2RuPb$ compounds with $CuHg_2Ti$-type structures were half-metallic ferromagnets with half-metallic band gaps of 0.18, 0.24, 0.22, and 0.27 eV, respectively. The half-metallicity originated from d-d and covalent hybridizations between the transition metals Zr and Ru. The total magnetic moments of the $Zr_2RuZ$ (Z = In, Tl, Sn, and Pb) compounds with $CuHg_2Ti$-type structures were integer values of $1{\mu}B$ and $2{\mu}B$, which is in agreement with Slater-Pauling rule ($M_{tot}=Z_{tot}-18$). Among these compounds, $Zr_2RuIn$ and $Zr_2RuTl$ were half-metals over relatively wide regions of the lattice constants, indicating that these two new Heusler alloys are ideal candidates for use in spintronic devices.

• Bulletin of the Korean Chemical Society
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• 제29권6호
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• pp.1149-1156
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• 2008

The conformational study on neutral and zwitterionic L-alanines (N-Ala and Z-Ala, respectively) and the transition state (TS) for their interconversion is carried out using ab initio HF and density functional B3LYP methods with the self-consistent reaction field method in the gas phase and in solution. At both the HF and B3LYP levels of theory, the local minimum N1 for N-Ala is found to be most preferred in the gas phase and a weak asymmetric bifurcated hydrogen bond between the amino hydrogens and the carbonyl oxygen appears to play a role in stabilizing this conformation. The local minima N2a and N2b are found to be the second preferred conformations, which seem to be stabilized by a hydrogen bond between the amino nitrogen and the carboxylic hydrogen. The relative stability of the local minimum N2b is remarkably increased in solution than that in the gas phase. The local minimum N2b becomes more stable than the local minimum N2a in most of the solution. On the whole the relative free energies of Z-Ala and TS become more lowered, as the solvent polarity increases. N-Ala prevails over Z-Ala in aprotic solutions but Z-Ala is dominantly populated in ethanol and water. In aprotic solutions, the population of Z-Ala increases somewhat with the increase of solvent polarity. The barrier to Z-Ala-to-N-Ala interconversion increases on the whole with the increase of solvent polarity, which is caused by the increase of stability for Z-Ala.

• 한국인터넷방송통신학회논문지
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• 제10권4호
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• pp.169-176
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• 2010

본 논문은 가시광 통신(Visible Light Communication)시스템에서 고속 데이터 통신을 위한 line coding 기술 동향을 연구하였다. 가시광 통신(Visible Light Communication)기술은 LED를 사용하는 기기에서 나오는 가시광선(RGB)을 이용해서 정보를 전달하는 기술로서 친환경적이고 에너지 절감효과와 유비쿼터스 네트워크 서비스에 응용이 가능하다. 최근에 들어 홈 네트워킹 필요성의 증가와 LEDs (Light Emitting Diode Technologies)의 개선을 통해 가시광 통신 시스템에 관심이 높아지고 있다. 고속의 데이터 전송을 위하고 에러 검출에 효율적인 홈 네트워킹 환경을 위한 LED-ID 시스템 성능분석을 위해 적합한 line coding을 연구하고 NRZ, AMI, 4B5B, HDB3 line coding을 이용하여 홈 네트워킹 LED-ID 모델에 적용하고 LOS환경에서의 성능 비교를 하였다.