http://chineseinput.net/에서 pinyin(병음)방식으로 중국어를 변환할 수 있습니다.
변환된 중국어를 복사하여 사용하시면 됩니다.
Cytochrome P-450cam의 반응자리에 대한 양자역학적 연구와 분자역학 모의실험을 위한 역장함수 개발
박창문 충남대학교 기초과학연구소 1996 忠南科學硏究誌 Vol.23 No.2
We did ab initio calculations with a simplified model system for the active of P-450cam to investigate the reaction mechanism and to obtain good force constants for molecular dynamics simulations of P-450cam. Our results show that the size of Fe depends on its spin and oxidation state, the out-of-plane movement of Fe is dominated by the coulombic repulsion between the axial ligands and the porphyrin nitrogens, and Fe moves from the porphyrin toward the ligands with greater ligand field strength of the ligand. We also presented force constants for the active site of P-450cam that can describe the changes in geometry, according to the spin state and oxidation state of Fe.
글리신-발린-글리신 (Gly-Val-Gly) 구조 연구
박창문 충남대학교 기초과학연구소 2000 忠南科學硏究誌 Vol.27 No.2
Quantum mechanical calculations (Hartree-Fock 6-31G^(**)) were carried out to study the conformational preference of valine for the secondary structures of proteins. The torsional potential energy surfaces of tripeptide, Gly-Val-Gly, were determined for both aqueous solvent and nonpolar solvent conditions using the Poisson-Boltzmann continuum solvent approximation. The results show that in both conditions the beta-sheet conformations of valine are stable while its alpha-helical conformation is not stable. We find that the solvation effect in aqueous solvent preferentially stabilizes the alpha-helix over beta-sheet conformations by 2.0 kcal/mol. Compared to the case of alanine, the stable conformations of valine are more restricted because of its relativly large side chain. This results can also be used to develope and calibrate the force-field for valine.
Kang, Jun-Gill,Cho, Dong-Hee,Park, Changmoon,Kang, Sung Kwon,Kim, In Tae,Lee, Sang-Woo,Lee, Ha-Hyeong,Lee, Young-Nam,Lim, Dae-Won,Lee, Sung-Jae,Kim, Sung-Ho,Bae, Young-Ju Korean Chemical Society 2008 Bulletin of the Korean Chemical Society Vol.29 No.3
The complexes Pd(nbmtp)Cl2 and Pt(nbmtp)Cl2 (nbmptp = 1-nonyl-3,4-bis(methylthio)pyrrole) were prepared and their x-ray structures were determined at room temperature. The four-coordinated metal unit and the pyrrole ring formed a nearly planar geometry. The free ligand dissolved in CH2Cl2 produced two luminescence bands associated with the lone-pair electron of S (l max = 525 nm) and the pyrrole p electron (l max = 388 nm). When the two complexes were dissolved in CH2Cl2, these two luminescence bands were also observed, although the low-energy band was blueshifted. For the crystalline Pt(II) complex, only the strong charge transfer band (l max = 618 nm) from the d* orbital of Pt resulted from excitation of the lone-pair electron of S.
Hyun Suk Kang,Yung-Min Jung,Rak-Hyun Song,백동현,Changmoon Park,이병철 대한화학회 2014 Bulletin of the Korean Chemical Society Vol.35 No.10
A new process to fabricate a composite LSCF-Ag cathode material for SOFCs by electron beam (e-beam) irradiation process has been suggested for operation under intermediate temperature range of 600-700 °C. A composite LSCF-Ag cathode with uniformly coated Ag nanoparticles on the surface of the LSCF material was prepared by a facile e-beam irradiation method at room temperature. The morphology of the composite LSCFAg material was analyzed using a TEM, FE-SEM, and EDS. The prepared composite LSCF-Ag material can play a significant role in increasing the electro-catalytic activities and reducing the operating temperature of SOFCs. The performance of a tubular single cell prepared using the composite LSCF-Ag cathode, YSZ electrolyte and a Ni/YSZ anode was evaluated at reduced operating temperature of 600-700 °C. The microstructure and chemical composition of the single cell were investigated using a FE-SEM and EDS.
Photophysical Properties of Chlorotriethylphosphinegold(I)
Jun-Gill Kang,Yong-Kwang Jeong,Sung-Il Oh,Hyun-Jun Kim,Changmoon Park,Edward R. R. Tiekink 대한화학회 2010 Bulletin of the Korean Chemical Society Vol.31 No.8
Spectroscopic and quantum mechanical studies of the Et3PAuCl complex were performed to characterize the effect of aurophilicity on the optical properties. When excited with UV light at low temperature, the crystalline complex produced a deep luminescence in both the blue (high-energy) and red (low-energy) regions of the spectrum. The intensity of the low-energy luminescence was markedly reduced in the powdered state and quenched in the solution state. Time-dependent density functional theory (TD-DFT) calculations on electronic structures of both the ground and excited states of aggregates [Et3PAuCl]n (n = 1 - 3) indicated that the low-energy luminescence was attributable to Au-centered transitions, which are significantly affected by aurophilic interactions. By contrast, the high-energy luminescence appeared to be independent of the state of the complex and was strongly associated with the charge transfer from Cl to Au.
Kang, Hyun Suk,Jung, Yung-Min,Song, Rak-Hyun,Peck, Dong-Hyun,Park, ChangMoon,Lee, Byung Cheol Korean Chemical Society 2014 Bulletin of the Korean Chemical Society Vol.35 No.10
A new process to fabricate a composite LSCF-Ag cathode material for SOFCs by electron beam (e-beam) irradiation process has been suggested for operation under intermediate temperature range of $600-700^{\circ}C$. A composite LSCF-Ag cathode with uniformly coated Ag nanoparticles on the surface of the LSCF material was prepared by a facile e-beam irradiation method at room temperature. The morphology of the composite LSCF-Ag material was analyzed using a TEM, FE-SEM, and EDS. The prepared composite LSCF-Ag material can play a significant role in increasing the electro-catalytic activities and reducing the operating temperature of SOFCs. The performance of a tubular single cell prepared using the composite LSCF-Ag cathode, YSZ electrolyte and a Ni/YSZ anode was evaluated at reduced operating temperature of $600-700^{\circ}C$. The micro-structure and chemical composition of the single cell were investigated using a FE-SEM and EDS.