• Bulletin of the Korean Chemical Society
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• 제27권2호
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• pp.273-276
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• 2006

Three dimensional quantitative structure-activity relationship studies for a series of isatin derivatives as a nonpeptidyl caspase-3 enzyme inhibitor were investigated using comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA). The first approach of non-peptidyl small molecules by 3D QSAR may be useful in guiding further development of potent caspase-3 inhibitors.

• Bulletin of the Korean Chemical Society
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• 제25권10호
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• pp.1571-1574
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• 2004

• 농약과학회지
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• 제7권1호
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• pp.1-11
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• 2003

새로운 농약을 탐색하고 개발하는데 있어서 고효율 유기함성 (HTOS) 기술과 고효율 검색 (HTS) 기술 등의 발전과 더불어 컴퓨터 화학을 이용한 분자설계 (CAMD) 방법으로 보편화되고 있는 비교 분자장 분석(CoMFA)과 비교 분자 유사성 지수분석(CoMSIA) 등, 3D QSAR 기법들을 위시하여 분자 홀로그램 구조 - 활성관계 (HQSAR) 분석방법 등, QSAR 기법들을 요약하고 그 활용 사례들을 간략하게 소개하였다.

• 한국멀티미디어학회논문지
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• 제9권12호
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• pp.1580-1587
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• 2006

The term molecular imaging can be broadly defined as the in vivo characterization and measurement of biologic processes at the cellular and molecular level. Optical imaging that has highly reproducibility and repetition used in molecular imaging research. In the bioluminescence imaging, animals carrying the luciferase gene are imaged with a cooled CCD(Charge-Coupled Device) camera to pick up the small number of photons transmitted through tissues. Molecular imaging analysis will allow us to observe the incipience and progression of the disease. But hardware device for molecular imaging and software for molecular image analysis were dependent on imports. In this paper, we suggest image processing methods and designed software for bioluminescence signal analysis. And we demonstrated high correlation(r=0.99) between our software's photon counts and commercial software's photon counts. ROI function and processing functions were accomplished without error. This study have the importance of the development software for bioluminescence image processing and analysis. And this study built the foundations for creative development of analysis methods. We expected this study lead the development of image technology.

• KSII Transactions on Internet and Information Systems (TIIS)
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• 제18권4호
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• pp.1075-1089
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• 2024

In this paper, the optimizations of multi-hop cooperative molecular communication (CMC) system in cylindrical anomalous-diffusive channel in three-dimensional enviroment are investigated. First, we derive the performance of bit error probability (BEP) of CMC system under decode-and-forward relay strategy. Then for achieving minimum average BEP, the optimization variables are detection thresholds at cooperative nodes and destination node, and the corresponding optimization problem is formulated. Furthermore, we use conjugate gradient (CG) algorithm to solve this optimization problem to search optimal detection thresholds. The numerical results show the optimal detection thresholds can be obtained by CG algorithm, which has good convergence behaviors with fewer iterations to achieve minimized average BEP compared with gradient decent algorithm and Bisection method which are used in molecular communication.

• BMB Reports
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• 제42권5호
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• pp.260-264
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• 2009

Tumor necrosis factor-$\alpha$ (TNF-$\alpha$) exhibits cytotoxicity towards various tumor cells in vitro and induces apoptotic necrosis in transplanted tumors in vivo. It also shows severe toxicity when used systemically for the treatment of cancer patients, hampering the development of TNF-$\alpha$ as a potential anticancer drug. In order to understand the structure-function relation of TNF-$\alpha$ with respect to receptor binding, we selected four regions on the bottom of the TNF-$\alpha$ trimer that are in close contact with the receptor and carried out mutagenesis studies and computational modeling. From the study, various TNF-$\alpha$ muteins with a high therapeutic index were identified. These results will provide a structural basis for the design of highly potent TNF-$\alpha$ for therapeutic purposes. By conjugating TNF-$\alpha$ muteins with a high therapeutic index to a fusion partner, which targets a marker of angiogenesis, it could be possible to develop TNF-$\alpha$ based anticancer drugs.

• 컴퓨터교육학회논문지
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• 제9권4호
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• pp.63-74
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• 2006

분자 다킹은 신약, 신소재, 고분자의 개발 과정에서 대규모의 화학분자 데이터베이스의 화학분자 데이터들을 실제 실험을 통하지 않고 시뮬레이션을 통해 한정된 화학 분자만을 스크링하는 과정이다. 분자 다킹은 대규모 컴퓨팅 파워와 데이터 저장 용량을 요구하는 대표적인 대규모의 과학 어플리케이션이다. 기존의 분자 다킹 어플리케이션들은 슈퍼컴퓨터, 클러스터, 워크스테이션 등을 이용하여 작업을 수행하도록 개발되었다. 하지만 슈퍼컴퓨터를 이용한 분자 다킹은 너무 많은 비용이 든다는 문제점이 있고, 클러스터나 워크스테이션을 이용한 분자 다킹은 오랜 수행 시간이 요구된다는 문제점을 가지고 있다. 이에 본 논문에서는 그리드 서비스 기반 분자 다킹 어플리케이션을 제안하였다. 이를 위해 본 논문에서는 효율적인 분자 다킹 서비스를 제공하기 위해 자원 브로커와 데이터 브로커를 설계하고, 분자 다킹을 위한 다양한 그리드 서비스들을 개발하였다.

• Bulletin of the Korean Chemical Society
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• 제24권7호
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• pp.899-900
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• 2003

• 한국고분자학회지:고분자과학과기술
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• 제9권4호
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• pp.274-282
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• 1998

• 대한전자공학회:학술대회논문집
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• 대한전자공학회 2004년도 하계종합학술대회 논문집(2)
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• pp.383-386
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• 2004

The one of important requisites for fabricating molecular electronic device is the single crystal direction of bottom substrate nowadays. [1,2]. We obtain the optimum SAM result when the Au crystal is <111> structure for Self-Assembled molecular. To get the <111> crystal Au, we generally repeat heating and cooling course after evaporating Au [3]. However, we can fabricate <111> crystal Av thin film except post treatment because we simultaneously evaporate and anneal using Effusion Cell. In this paper, we study on thin film growth of <111> crystal Au as bottom electrode which is essential for Self-Assembled molecular by Effusion Cell and analyze crystal structure, thickness, surface conductivity and so on as each process condition.