• Title/Summary/Keyword: molecular computer

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Construction of Genetic Linkage Map for Korean Soybean Genotypes using Molecular Markers

  • Jong Il Chung;Ye Jin Cho;Dae Jin Park;Sung Jin Han;Ju Ho Oh
    • KOREAN JOURNAL OF CROP SCIENCE
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    • v.48 no.4
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    • pp.297-302
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    • 2003
  • Genetic linkage maps serve the plant geneticist in a number of ways, from marker assisted selection in plant improvement to map-based cloning in molecular genetic research. Genetic map based upon DNA polymorphism is a powerful tool for the study of qualitative and quantitative traits in crops. The objective of this study was to develop genetic linkage map of soybean using the population derived from the cross of Korean soybean cultivar 'Kwangkyo, and wild accession 'IT182305'. Total 1,000 Operon random primers for RAPD marker, 49 combinations of primer for AFLP marker, and 100 Satt primers for SSR marker were used to screen parental polymorphism. Total 341 markers (242 RAPD, 83 AFLP, and 16 SSR markers) was segregated in 85 $\textrm{F}_2$ population. Forty two markers that shown significantly distorted segregation ratio (1:2:1 for codominant or 3:1 for domimant marker) were not used in mapping procedure. A linkage map was constructed by applying the computer program MAPMAKER/EXP 3.0 to the 299 marker data with LOD 4.0 and maximum distance 50 cM. 176 markers were found to be genetically linked and formed 25 linkage groups. Linkage map spanned 2,292.7 cM across all 25 linkage groups. The average linkage distance between pair of markers among all linkage groups was 13.0 cM. The number of markers per linkage group ranged from 2 to 55. The longest linkage group 3 spanned 967.4 cM with 55 makers. This map requires further saturation with more markers and agronomically important traits will be joined over it.

Trans-disciplinary Approach to Molecular Modeling and Experiment in PDP Materials

  • Takaba, Hiromitsu;Serizawa, Kazumi;Onuma, Hiroaki;Kikuchi, Hiromi;Suzuki, Ai;Sahnoun, Riadh;Koyama, Michihisa;Tsuboi, Hideyuki;Hatakeyama, Nozomu;Endou, Akira;Carpio, Carlos A. Del;Kubo, Momoji;Kajiyama, Hiroshi;Miyamoto, Akira
    • 한국정보디스플레이학회:학술대회논문집
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    • 2008.10a
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    • pp.1441-1444
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    • 2008
  • We developed ultra-accelerated quantum chemical molecular dynamics and spectroscopic characterization simulators for development of PDP materials. By combination of these simulators, realistic structure of PDP materials is drawn on the computer. Furthermore, based on the structures, various properties such as cathode luminescence spectrum and secondary electron emission, is successfully evaluated. The strategy of "Experiment integrated Computational Chemistry" using developed simulators will presented that has the potential in being powerful tool for designing the PDP materials.

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White Organic Light-Emitting Diodes Using a New DCM Derivative as an Efficient Orange-Red Doping Molecule

  • Lee, Jong-Don;Hwang, Do-Hoon;Cho, Nam-Sung;Lee, Sang-Kyu;Shim, Hong-Ku;Lee, Chang-Hee
    • 한국정보디스플레이학회:학술대회논문집
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    • 2005.07b
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    • pp.1416-1418
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    • 2005
  • A new DCM derivative containing a phenothiazine moiety, 4-(dicyanomethylene)-2-t-butyl-6-(9-ethylphenothiazine-2- enyl)-4H-pyran (DCPTZ), has been synthesized as an orange-red fluorescent dye molecule for organic lightemitting diodes (OLEDs). EL devices with the structure of $ITO/PEDOT-PSS/{\alpha}-NPD/Alq_3:DCPTZ/Alq_3/LiF/Al$ have been fabricated with changing the doping concentration of the DCPTZ. Maximum EL spectra of the devices ranged from $580{\sim}620$ nm depending on the doping concentration of the dye molecule. An EL device with 0.5 % doping concentration showed CIE coordinate (0.51, 0.47) at luminance of 100 $cd/m^2$. White light-emitting devices with the structure of $ITO/PEDOT-PSS/{\alpha}-NPD/{\alpha}-NPD:DCPTZ/DPVBi/Alq_3/$ LiF/Al have been also fabricated. The thickness of blue light-emitting 1,4-bis(2,2- diphenylvinyl)benzene (DPVBi) layer was changed to obtain a white light-emission. A white light-emission from the device was observed when the thickness of the DPVBi layer became thicker than 10 nm.

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Comparative Interactomes of VRK1 and VRK3 with Their Distinct Roles in the Cell Cycle of Liver Cancer

  • Lee, Namgyu;Kim, Dae-Kyum;Han, Seung Hyun;Ryu, Hye Guk;Park, Sung Jin;Kim, Kyong-Tai;Choi, Kwan Yong
    • Molecules and Cells
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    • v.40 no.9
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    • pp.621-631
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    • 2017
  • Vaccinia-related kinase 1 (VRK1) and VRK3 are members of the VRK family of serine/threonine kinases and are principally localized in the nucleus. Despite the crucial roles of VRK1/VRK3 in physiology and disease, the molecular and functional interactions of VRK1/VRK3 are poorly understood. Here, we identified over 200 unreported VRK1/VRK3-interacting candidate proteins by affinity purification and LC-MS/MS. The networks of VRK1 and VRK3 interactomes were found to be associated with important biological processes such as the cell cycle, DNA repair, chromatin assembly, and RNA processing. Interactions of interacting proteins with VRK1/VRK3 were confirmed by biochemical assays. We also found that phosphorylations of XRCC5 were regulated by both VRK1/VRK3, and that of CCNB1 was regulated by VRK3. In liver cancer cells and tissues, VRK1/VRK3 were highly upregulated and its depletion affected cell cycle progression in the different phases. VRK3 seemed to affect S phase progression and G2 or M phase entry and exit, whereas VRK1 affects G1/S transition in the liver cancer, which could be explained by different interacting candidate proteins. Thus, this study not only provides a resource for investigating the unidentified functions of VRK1/VRK3, but also an insight into the regulatory roles of VRK1/VRK3 in biological processes.

Synthesis and Crystal Structure of a New Pentanary Thiophosphate, K0.5Ag0.5Nb2PS10

  • Dong, Yong-Kwan;Kim, Sang-Rok;Yun, Ho-Seop;Lim, Han-Jo
    • Bulletin of the Korean Chemical Society
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    • v.26 no.2
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    • pp.309-311
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    • 2005
  • Single crystals of the new pentanary thiophosphate, $K_{0.5}Ag_{0.5}Nb_2PS_{10}$ has been prepared through reactions of the elements with halide fluxes. The structure of $K_{0.5}Ag_{0.5}Nb_2PS_{10}$ has been analyzed by single crystal X-ray diffraction technique. The structure of $K_{0.5}Ag_{0.5}Nb_2PS_{10}$ is made up of one-dimensional ${^{\infty}_1}[Nb_2PS_{10}]$ chains along the [001] direction and these chains are separated from one another by $Ag^+$ and disordered $K^+$ ions. This chain is basically built up from bicapped trigonal prismatic [Nb2S12] units and tetrahedral [PS4] groups. The [$Nb_2S_{12}$] units are connected together to form the linear chain, ${^{\infty}_1}[Nb_2S_9]$ by sharing the S-S prism edge. Short (2.885(2) $\AA$ or 2.888(2) $\AA$) and long (3.743(1) $\AA$) Nb-Nb distances are alternating along the chain, and the $S_2{^2-}]\;and\;S^{2-}$anionic species are observed. The distorted octahedral coordination around the $Ag^+$ ion can be described as [2+4] bonding interaction.

Computer modeling to forecast accurate of efficiency parameters of different size of graphene platelet, carbon, and boron nitride nanotubes: A molecular dynamics simulation

  • Farazin, Ashkan;Mohammadimehr, Mehdi
    • Computers and Concrete
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    • v.27 no.2
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    • pp.111-130
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    • 2021
  • In the present work, an extensive study for predicting efficiency parameters (��i) of various simulated nanocomposites including Polymethyl methacrylate (PMMA) as matrix and different structures including various sizes of graphene platelets (GPLs), single, double, and multi-walled carbon nanotubes (SWCNTs-DWCNTs-MWCNTs), and single and double-walled boron nitride nanotubes (SWBNNTs-DWBNNTs) are investigated. It should be stated that GPLs, carbon and boron nitride nanotubes (CNTs, BNNT) with different chiralities (5, 0), (5, 5), (10, 0), and (10, 10) as reinforcements are considered. In this research, molecular dynamics (MDs) method with Materials studio software is applied to examine the mechanical properties (Young's modulus) of simulated nanocomposite boxes and calculate η1 of each nanocomposite boxes. Then, it is noteworthy that by changing length (6.252, 10.584, and 21.173 nm) and width (7.137, 10.515, and 19.936) of GPLs, ��1, ��2, and ��3 approximately becomes (0.101, 0.114, and 0.124), (1.15, 1.22, and 1.26), (1.04, 1.05, and 1.07) respectively. After that efficiency parameters of SWCNTs, DWCNTs, and MWCNTs are calculated and discussed separately. Finally efficiency parameters of SWBNNTs and DWBNNTs with different chiralities by PMMA as matrix are determined by MD and discussed separately. It is known that the accurate efficiency parameters helps a lot to calculate the properties of nanocomposite analytically. In particular, the obtained results from this research can be used for analytical work based on the extended rule of mixture (ERM) in bending, buckling and vibration analysis of structure in future study.

Computer-aided drug design of Azadirachta indica compounds against nervous necrosis virus by targeting grouper heat shock cognate protein 70 (GHSC70): quantum mechanics calculations and molecular dynamic simulation approaches

  • Islam, Sk Injamamul;Saloa, Saloa;Mahfuj, Sarower;Islam, Md Jakiul;Jahan Mou, Moslema
    • Genomics & Informatics
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    • v.20 no.3
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    • pp.33.1-33.17
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    • 2022
  • Nervous necrosis virus (NNV) is a deadly infectious disease that affects several fish species. It has been found that the NNV utilizes grouper heat shock cognate protein 70 (GHSC70) to enter the host cell. Thus, blocking the virus entry by targeting the responsible protein can protect the fishes from disease. The main objective of the study was to evaluate the inhibitory potentiality of 70 compounds of Azadirachta indica (Neem plant) which has been reported to show potential antiviral activity against various pathogens, but activity against the NNV has not yet been reported. The binding affinity of 70 compounds was calculated against the GHSC70 with the docking and molecular dynamics (MD) simulation approaches. Both the docking and MD methods predict 4 (PubChem CID: 14492795, 10134, 5280863, and 11119228) inhibitory compounds that bind strongly with the GHSC70 protein with a binding affinity of -9.7, -9.5, -9.1, and -9.0 kcal/mol, respectively. Also, the ADMET (absorption, distribution, metabolism, excretion, and toxicity) properties of the compounds confirmed the drug-likeness properties. As a result of the investigation, it may be inferred that Neem plant compounds may act as significant inhibitors of viral entry into the host cell. More in-vitro testing is needed to establish their effectiveness.

A Bio-Edutainment System to Virus-Vaccine Discovery based on Collaborative Molecular in Real-Time with VR

  • Park, Sung-Jun
    • Journal of the Korea Society of Computer and Information
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    • v.25 no.6
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    • pp.109-117
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    • 2020
  • An edutainment system aims to help learners to recognize problems effectively, grasp and classify important information needed to solve the problems and convey the contents of what they have learned. Edutainment contents can be usefully applied to education and training in the both scientific and industrial areas. Our present work proposes an edutainment system that can be applied to a drug discovery process including virtual screening by using intuitive multi-modal interfaces. In this system, a stereoscopic monitor is used to make three-dimensional (3D) macro-molecular images, with supporting multi-modal interfaces to manipulate 3D models of molecular structures effectively. In this paper, our system can easily solve a docking simulation function, which is one of important virtual drug screening methods, by applying gaming factors. The level-up concept is implemented to realize a bio-game approach, in which the gaming factor depends on number of objects and users. The quality of the proposed system is evaluated with performance comparison in terms of a finishing time of a drug docking process to screen new inhibitors against target proteins of human immunodeficiency virus (HIV) in an e-drug discovery process.

The Effect of Computer-Assisted Instruction Using Molecular-Level Animation in Middle School Science Class (중학교 과학수업에서 입자수준의 애니메이션을 이용한 컴퓨터 보조수업의 효과)

  • Noh, Tae-Hee;Cha, Jeong-Ho;Kim, Chang-Min;Choi, Yong-Nam
    • Journal of The Korean Association For Science Education
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    • v.18 no.2
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    • pp.161-171
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    • 1998
  • The effects of computer-assisted instruction (CAl) using molecular-level animation upon students' conceptions, attitudes toward science instruction, and learning motivation were investigated. Treatment and control groups (2 classes) were selected from a girls middle school in Seoul, and taught about the motion of molecule for 5 class hours. Before instruction, the short-version Group Assessment of Logical Thinking (GALT) and the Patterns of Adaptive Survey were administered, and the grade for the previous science course was obtained. The GALT score was used as a blocking variable, and the others as covariates. After the instructions, the researcher-made conceptions test, the test of attitudes toward science instruction, and the motivation questionnaire were administered. The perception questionnaire of CAl was also administered to the treatment group. Although more students in the CAl group had sound understanding about the motion of molecule, the scores of the conceptions test for the two groups were not significantly different at .05 level of significance. The students in the CAl group, however, were found to have more positive attitudes toward science instruction and learning motivation. In the perception questionnaire of CAl, most students in the treatment group exhibited positive attitudes toward the CAl. However, some students mentioned that they were disturbed by noisy environments, and that they could not understand some content presented. Educational implications are discussed.

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Dynamics of All-Optical Switching in Bacteriorhodopsin and its Application to Optical Computing

  • Singh, C.P.;Roy, Sukhdev
    • Journal of Photoscience
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    • v.9 no.2
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    • pp.317-319
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    • 2002
  • All-optical switching has been demonstrated in bacteriorhodopsin (bR) based on nonlinear intensity induced excited state absorption. The transmission of a cw probe laser beam at 410 nm corresponding to the peak absorption of M state through a bR film is switched by a pulsed pump laser beam at 570 nm that corresponds to the maximum initial 8 state absorption. The switching characteristics have been analyzed using the rate equation approach considering all the six intermediate states (B, K, L, M, N and 0) in the bR photocycle. The switching characteristics are shown to be sensitive to life time of the M state, absorption cross-section of the 8 state at probe wavelength ($\sigma$ $\_$Bp/) and peak pump intensity. It has been shown that the probe laser beam can be completely switched off (100 % modulation) by the pump laser beam at relatively low pump powers, for $\sigma$$\_$Bp/ = O. The switching characteristics have been used to design all-optical NOT, OR, AND and the universal NOR and NAND logic gates for optical computing with two pulsed pump laser beams.

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