• 한국방사선학회논문지
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• 제8권3호
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• pp.123-136
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• 2014

본 논문에서는 분자영상을 분류하고 적용 분야와 미래를 예측해 보고자 하였다. 분자영상은 생체 내에서 분자수준과 세포수준에서 일어나는 변화를 영상화하는 것으로써 분자세포생물학과 첨단영상기술이 발전하여 접목된 새로운 분야이다. 분자영상은 형광, 생물발광, SPECT, PET, MRI, Ultrasound 등의 영상 기법들을 이용하여 유전자 치료 모니터링, 세포추적, 세포 치료 모니터링, 항체영상, 약제 개발, 분자 상호작용 영상, 근적외선 형광 물질을 이용한 암 형광 영상, Bacteria 를 이용한 종양 표적 영상, 치료효과 조기 평가, 치료 효과 예측 등에 적용되고 있다. 분자 영상의 미래는 분자세포 생물학, 유전학, 화학, 약학, 물리학, 전산학, 의공학, 핵의학, 영상의학, 임상의학 등 여러 학문 분야가 융합되어 상호협조와 공동연구를 통하여 발전해 나갈 것이다. 분자영상의 태동으로 미래의 의료의 모습은 질병의 조기진단과 개인 맞춤형 치료가 가능하게 될 것이다.

• Interdisciplinary Bio Central
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• 제2권2호
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• pp.6.1-6.5
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• 2010

Fragment molecular orbital (FMO) method provides a novel tool for ab initio calculations of large biomolecules. This method overcomes the size limitation difficulties in conventional molecular orbital methods and has several advantages compared to classical force field approaches. While there are many features in this method, we here focus on explaining the issues related to protein-ligand binding: FMO method provides useful interaction-analysis tools such as IFIE, CAFI and FILM. FMO calculations can provide not only binding energies, which are well correlated with experimental binding affinity, but also QSAR descriptors. In addition, FMO-derived charges improve the descriptions of electrostatic properties and the correlations between docking scores and experimental binding affinities. These calculations can be performed by the ABINIT-MPX program and the calculation results can be visualized by its proper BioStation Viewer. The acceleration of FMO calculations on various computer facilities is ongoing, and we are also developing methods to deal with cytochrome P450, which belongs to the family of drug metabolic enzymes.

• Biomolecules & Therapeutics
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• 제2권1호
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• pp.34-38
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• 1994

In order to investigate the structure-activity relationships of the stereoisomers of angiotensin converting enzyme inhibitors, captopril and its derivatives were selected as model compounds. In vitro enzymatic activities of them depend on the symmetry at the asymmetric carbons. Especially, the alanyl carbon should have the S configuration to be biologically active. But the demethylated captopril having the achiral carbon also shows the activity although it is less active than captopril. Seven stereoisomers of captopril and its derivatives were chosen and their acidic and ionic forms were used for molecular dynamics simulations. Four computer simulations were practiced for each model compound in order to obtain the good condition for simulation to explain the experimental structure-activity relationships. From the computer simulation results, relativistic movements of three well-known pharmacophoric sites, carboxylate carbon, carbonyl oxygen, and sulfur atoms, were analyzed. Good results were obtained from the aqueous solution molecular dynamics simulation with ionic forms of model compounds. Active model compounds have the pharmacophoric areas of 6.08 to 6.38 $\AA$$^2$and the similarity in the geometrical data. But inactive ones have the largely deviated values of 4.51 to 4.87 $\AA$$^2$from those of active ones.

• Journal of Information Processing Systems
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• 제15권6호
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• pp.1326-1334
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• 2019

Knowledge base means a library stored in computer system providing useful information or appropriate solutions to specific area. Knowledge base associated with autism is the complex multidimensional information set related to the disease autism for its pathogenic factor and therapy. This paper focuses on the knowledge of biological molecular information extracted from massive biomedical texts with the aid of widespread used machine learning methods. Six classes of biological molecular information (such as protein, DNA, RNA, cell line, cell component, and cell type) are concerned and the probability statistics method, conditional random fields (CRFs), is utilized to discover these knowledges in this work. The knowledge base can help biologists to etiological analysis and pharmacists to drug development, which can at least answer four questions in question-answering (QA) system, i.e., which proteins are most related to the disease autism, which DNAs play important role to the development of autism, which cell types have the correlation to autism and which cell components participate the process to autism. The work can be visited by the address http://134.175.110.97/bioinfo/index.jsp.

• 대한화학회지
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• 제43권4호
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• pp.469-474
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• 1999

본 연구에서는 Randomwalk 이론을 이용하여 동영상 프로그램을 개발하였다. 보통 화학 교과는 원자, 분자와 같은 입자의 행동을 이해하는데 어려움이 많아 이에 관한 학생들의 오개념이 많이 나타나고 있다. Randomwalk 이론을 도입한 동영상으로 분자 운동을 표현한 본 프로그램은 실제 분자 운동의 과정을 제대로 이해하는데 도움을 줄 것이다. 본 연구에서는 특히 JAVA 언어를 사용하여 Web 상에 프로그램을 구현함으로써 누구나 쉽게 이용할 수 있게 하였다. 이들 프로그램은 두가지의 프로그램으로 짜여져 있다. 하나는'Diffusion' 프로그램이며, 입자의 확산 과정을 실제와 같이 동영상으로 구현되도록 하였다. 또 다른 하나는 'Randomwalk' 프로그램으로 입자의 운동 과정에 대한 궤적을 표현함으로써 분자 운동에 대한 분명한 이해를 가능하게 하였다.

• 약학회지
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• 제39권1호
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• pp.78-84
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• 1995

Based on Computer graphics molecular modeling method, quinolone derivatives as DNA-gyrase inhibitors formed stable DNA-intercalation complex with deoxycytidilyl-3',5'-deoxy guanosine[d($C_{p}G)_{2}$] dinucleotide. When d($C_{p}G)_{2}$ and d($A_{p}T)_{2}$, were compared in order to find out which DNA could form more stable DNA-Drug complex based on interaction energy($\Delta$E) and DNA-Drug complex energy, d($C_{p}G)_{2}$ resulted in lower energy than d($A_{p}T)_{2}$.

• 한국유전체학회:학술대회논문집
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• 한국유전체학회 2002년도 The 11th Korea Genome Conference
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• pp.37.1-37.1
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• 2002

• 반도체디스플레이기술학회지
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• 제4권3호
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• pp.11-15
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• 2005

This paper shows that carbon nanotubes can be applied to a nanopipette. Nano space in atomic force microscope multi wall carbon nanotube tips is filled with molecules and atoms with charges and then, the tips can be applied to nanopipette when the encapsulated media flow off under applying electrostatic farces. Since the nano space inside the tips can be refilled, the tips can be permanently used in ideal conditions of no chemical reaction and no mechanical deformation. Molecular dynamics simulations for nanopipette applications demonstrated the possibility of nano-lithography or single-metallofullerene-transistor array fabrication.

• 반도체디스플레이기술학회지
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• 제11권2호
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• pp.81-84
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• 2012

Cantilevered carbon-nanotube-resonator was investigated via classical molecular dynamics simulations. The resonator system is including the attached nanocluster. A nanocluster with a finite length was modeling by some atomic rings. The mass of the nanocluster was equally distributed on the carbon atoms, composed of the atomic rings. The effective density factor, which could be considered as the single parameter affecting the resonance frequency shift, was significantly influenced by the mass, the position, and the linear density of the attached nanocluster. The linear density of the attached nanocluster was an important parameter to analyze the vibrational behavior of the CNT-resonator, including the attached nanocluster.

• Mass Spectrometry Letters
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• 제9권1호
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• pp.1-16
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• 2018

Microfluidic technologies hold high promise and emerge as a potential molecular tool to facilitate the progress of fundamental and applied biomedical researches by enabling miniaturization and upgrading current biological research tools. In this review, we summarize the state of the art of existing microfluidic technologies and its' application for characterizing biophysical properties of individual cells. Microfluidic devices offer significant advantages and ability to handle in integrating sample processes, minimizing sample and reagent volumes, and increased analysis speed. Therefore, we first present the basic concepts and summarize several achievements in new coupling between microfluidic devices and mass spectrometers. Secondly, we discuss the recent applications of microfluidic chips in various biological research field including cellular and molecular level. Finally, we present the current challenge of microfluidic technologies and future perspective in this study field.