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김찬경,조수경,이준,박병호,김창곤 대한화학회 2016 Bulletin of the Korean Chemical Society Vol.37 No.10
Fast screening to identify a promising high-energy-density molecule (HEDM) is of significant importance in developing high-performance explosives and propellants. Our molecular surface electrostatic potential (MSEP) method applies well to various physicochemical properties of organic and energetic molecules. In order to apply our method in an efficient way, we utilize molecular structures optimized by semiempirical methods to develop a fast screening approach that is applicable to a large number of HEDM candidates. As a benchmarking test, solid densities, heats of formation, and explosive performances of HEDMs are calculated using the “modified MSEP scheme.” In validating this new scheme, the absolute average errors in crystal densities based on our new scheme are in a range 0.064–0.078 g/cc, which serves as input data in estimating the explosive performance using Cheetah or EXPLO5 package. The fast screening procedure based on our mMSEP (AM1) scheme provides somewhat worse results than the original MSEP scheme in various aspects of the explosive's performance.
Prediction of Physicochemical Properties of Organic Molecules Using Semi-Empirical Methods
김찬경,조수경,김창곤,Mi-Ri Kim,이해황 대한화학회 2013 Bulletin of the Korean Chemical Society Vol.34 No.4
Prediction of physicochemical properties of organic molecules is an important process in chemistry and chemical engineering. The MSEP approach developed in our lab calculates the molecular surface electrostatic potential (ESP) on van der Waals (vdW) surfaces of molecules. This approach includes geometry optimization and frequency calculation using hybrid density functional theory, B3LYP, at the 6-31G(d) basis set to find minima on the potential energy surface, and is known to give satisfactory QSPR results for various properties of organic molecules. However, this MSEP method is not applicable to screen large database because geometry optimization and frequency calculation require considerable computing time. To develop a fast but yet reliable approach, we have re-examined our previous work on organic molecules using two semi-empirical methods, AM1 and PM3. This new approach can be an efficient protocol in designing new molecules with improved properties.
김찬경,Chang Kon Kim,Kyung A Lee,Junxian Chen,이해황,이본수 대한화학회 2008 Bulletin of the Korean Chemical Society Vol.29 No.7
Theoretical studies on the un-catalyzed and catalyzed aminations of ketene with NH3 and (NH3)2, respectively, were studied using MP2 and hybrid density functional theory of B3LYP at the 6-31+G(d,p) and 6- 311+G(3df,2p) basis sets in the gas phase and in benzene and acetonitrile solvents. In the gas phase reaction, the un-catalyzed mechanism was the same as those previously reported by others. The catalyzed mechanism, however, was more complicated than expected requiring three transition states for the complete description of the C=O addition pathways. In the un-catalyzed amination, rate determining step was the breakdown of enol amide but in the catalyzed reaction, it was changed to the formation of enol amide, which was contradictory to the previous findings. Starting from the gas-phase structures, all structures were re-optimized using the CPCM method in solvent medium. In a high dielectric medium, acetonitrile, a zwitterions formed from the reaction of CH2=C=O with (NH3)2, I(d), exists as a genuine minimum but other zwitterions, I(m) in acetonitrile and I(d) in benzene become unstable when ZPE corrected energies are used. Structural and energetic changes induced by solvation were considered in detail. Lowering of the activation energy by introducing additional NH3 molecule amounted to ca. −20 ~ −25 kcal/mol, which made catalyzed reaction more facile than un-catalyzed one.
대학의 산업체교육의 현황과 전망 : 효성여대 공개대학(영남방직)의 운영실태를 중심으로
김찬경 효성여자대학교 지역사회개발연구원 1992 地域社會開發硏究 Vol.1 No.-
최근 국민경제의 발전과 더불어 우리나라에 나타난 제조업 인력의 이탈현상은 급속히 진행되어 많은 기업들이 인력난으로 인한 경영상 어려움을 호소하고 있고, 해외인력이 수입되어 불법체류 근로자가 늘어나는 현실 속에 특히 당사와 같이 노동집약적인 산업을 영위하는 기업들은 생산직 인력난을 가장 큰 현안문제로 지적, 인력수급 대책과 관리방법에 있어 새로운 대책을 모색해 오고 있는 실정이다.
Docking Studies on Formylchromone Derivatives as Protein Tyrosine Phosphatase 1B (PTP1B) Inhibitors
김찬경,Kyung A Lee,Hui Zhang,조형진,이본수 대한화학회 2007 Bulletin of the Korean Chemical Society Vol.28 No.7
Molecular modeling study has been performed to assist in the design of PTP1B inhibitors using FlexX. FlexX dockings with 19 test ligands, whose structures have been determined by X-ray crystallography, were successful in reproducing the experimental conformations within the protein. An increase in biological activity is observed as hydrophobic character of formylchromone derivatives increases. Most ligands bind to the active-site regions of the protein successfully in two different score runs. The Drug score run gave better results than the FlexX score run based on the score, rank, binding modes and bond distance of docked structures. Consensus values from the CScore scoring function are between 3 and 5, suggesting that the scoring scheme is reliable. All formylchromone inhibitors considered in this work show unidirectional binding modes in the active site pocket, which is contrary to the bidirectional X-ray results by Malamas et al. and amino acid residues responsible for such orientation are identified to help further development of the inhibitors.