Earticle

A ligand-receptor docking program is an indispensible tool in modern pharmaceutical design. An accurate prediction of small molecular docking pose to a receptor is essential in drug design as well as molecular recognition. An effective docking program requires the ability to locate a correct binding pose in a surprisingly complex conformational space. However, there is an inherent difficulty to predict correct binding pose. The odds are more demanding than finding a needle in a haystack. This mainly comes from the flexibility of both ligand and receptor. Because the searching space to consider is so vast, receptor rigidity has been often applied in docking programs. Even nowadays the receptor may not be considered to be fully flexible although there have been some progress in search algorithm. Improving the efficiency of searching algorithm is still in great demand to explore other applications areas with inherently flexible ligand and/or receptor. In addition to classical search algorithms such as molecular dynamics, Monte Carlo, genetic algorithm and simulated annealing, rather recent algorithms such as tabu search, stochastic tunneling, particle swarm optimizations were also found to be effective. A good search algorithm would require a good balance between exploration and exploitation. It would be a good strategy to combine algorithms already developed. This composite algorithms can be more effective than an individual search algorithms.

금속 나노 입자의 표면편재 플라즈몬 공명 주파수에 영향을 미치는 금속의 유전율은 조사된 빛의 파장 값에 의존하는 함수로 표현된다. 본 연구에서는 유전율의 실수부와 허수부 값을 체계적으로 변화시킬 수 있는 가상의 금속 나노 막대를 대상으로, 이산 쌍극자 근사(Discrete dipole approximation)를 사용하여, 광학적 성질을 계산하였다. 계산 결과, 유전율 함수의 실수부가 선형적으로 감소하는 경우에는 금속의 크기가 커짐에 따라 최대 소광이 나타나는 피크가 긴 파장영역으로 이동했고, 반대로 실수부가 선형적으로 증가하는 경우에는 최대 소광이 나타나는 피크가 짧은 파장영역으로 이동함을 알 수 있었다. 허수부 값을 증가시켰을 경우에는, 실수부에 관계없이 그 값이 증가함에 따라 피크의 세기가 감쇠하는 경향을 보였다.

Siloles of considerable current interest, both because of their unusual electronic properties and because of their possible application as electron-transporting materials in devices such as light-emitting diodes (LED’s) and chemical sensor. Siloles have been characterized by NMR, FT-IR, and UV-vis absorption spectroscopy. Their optical characteristics have been also investigated using photoluminescence spectroscopy. Thus siloles exhibit a low reduction potential and a low-lying LUMO energy level, attributed to σ*-π* conjugation arising from the interaction between the σ* orbital of the sigma-bonded silicon atom and the π* orbital of the butadiene moiety of the ring.

Pentiptycenediacetylene is very useful precursor materials for the synthesis of conducting polymer materials. The incorporation of rigid three-dimensional pentiptycene moieties into conjugated polymer backbones would offer several design advantages. They prevent π-stacking of the polymer backbones and thereby maintain high fluorescence quantum yields and spectroscopic stability in thin films. The pentiptycenediactylene was synthesized and characterized by 1H- and 13C-NMR spectroscopy.

Silyl-containing tetraphenylsilole, 1,1-bis(trisilyl)tetraphenylsilole, has been synthesized from the reaction of dichlorotetraphenylsilole and dichlorotrisilane and characterized by using NMR spectroscopy. Bis(trisilyl)tetraphenylsilole exhibits an unusual optical property and its optical property was characterized by UV-vis and fluorescence spectroscopy. Absorption wavelength maxima of bis(trisilyl)tetraphenylsilole was 380 nm. Bis(trisilyl)tetraphenylsilole displayed an emission band at 530 nm with an excitation wavelength of 380 nm.

In recent years, organometallic polymer containing silane and silole unit has been a topic of interest because of the wide range of optical, electrical and luminescent properties. In previous work, we synthesized functionalsilanebridged[1]ferrocenophane from the reaction of dimethyldichlorosilane[Me2SiCl2] and diphenyldichlorosilane[Ph2SiCl2] and dichloromethylvinylsilane[C3H6SiCl2] with ferrocene[Fe(η-C5H4)2] and n-BuLi. In this work, we have synthesized Poly(ferrocenylsilane) via the Thermal Ring-Opening Polymerization(ROP). characteristics of the poly(ferrocenylsilane) were investigated by gel permeation chromatography(GPC), 1H- and 13C-NMR spectroscopy.

Distributed Bragg reflector (DBR) porous silicon (PSi) was generated by an electrochemical etching a bragg structure into a silicon wafer through electrode current in aqueous ethanolic HF solution. DBR PSi exhibiting unique reflectivity was successfully obtained by an electrochemical etching of silicon wafer using square current waveform. The multilayered photonic crystals of DBR PSi exhibited the reflection of a specific wavelength with high reflectivity in the optical reflectivity spectrum. In this work, we have developed a method to create refractive index in Si substrate through intensity of an electric current. The electrochemical process allows for precise control of the structural properties of DBR PSi such as thickness of the porous layer, porosity, and average pore diameter. The number of reflection peak of DBR PSi and its pore size increased as the intensity of electric current increased. This might be a demonstration for the fabrication of specific reflectors or filters.

Korean terminologies on flower structures of angiosperms in plant morphology, written incorrectly in many books, were analysed to suggest accurately expressed terminologies. 24 books in areas such as general biology, plant biology, plant morphology, and biological dictionaries and glossaries were selected to analyse the accuracy of the terminologies for seed structures, e.g., crassinucellate (ovule), tenuinucellate (ovule), placentation, free cental placentation, herkogamy or hercogamy, heterostyly or heterostylous, distyly or distylous, tristyly or tristylous, and hypanthium. The definition and etymology of the terminologies were traced in 4 textbooks of plant anatomy and 2 dictionaries of biology and botany written in English. On the basis of the definition, etymology, and principles for terminology formation according to the International Organization for Standardization (ISO 704:2000), accurately and reasonably expressed Korean terminologies were proposed. The 9 terminologies examined in this study were found in the glossary of biological terminologies, published by the Korean Association of Biological Sciences in 2005, and designated as an editorial source for science and biology textbooks for middle and high schools by Ministry of Education in 2007. However, none of the 9 terminologies described in the glossary were consistent with those proposed in the present study. The inconsistencies indicated the need for a reassessment of this glossary of biological terminologies. The new, proposed terminologies would facilitate mutual understanding between teachers and students of plant biology.

In recent years, South Korea has often witnessed damages by gusts caused by thunderstorms in summer. The Korea Meteorological Administration defines that a gust happens when the maximum instantaneous wind velocity is 10m/s or more and draws up hourly observation reports. When a cumulonimbus develops due to an ascending current and reaches the height of 12~16 km, the temperature of the cloud top drops and a lightening happens, which causes a gust accompanied by a thunderstorm and further regional meteorological damage. It’s difficult to predict a regional gust with the mesoscale prediction model at the administration. Thus this study set out to analyze the damage cases by a gust accompanied by a thunderstorm and to make a contribution to the prediction and understanding of a gust by a thunderstorm. A gust by a thunderstorm happens where potential equivalent temperature converges or is higher than the surrounding areas. The convergence area of potential equivalent temperature matches the track of thunderstorm cells. The Kimje gust took place where high potential equivalent temperature converged, and the Jangsu gust did as the area of high potential equivalent temperature approached. There should be a good amount of vapor supply with the moisture flux converging at the bottom layer in order to bring instability. In addition, it should collide into a dry and cold atmosphere at 700 hPa. The moving track at the center of the low dew point spread corresponds to that of a gust.