• Title/Summary/Keyword: MD-5

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Morecular Orbital Caculations for the Reactions of 2,5-dimethyl Pyrrole with Phenylsulfonyl Chloride

  • 서미경;김진범;성시열;심영기
    • Bulletin of the Korean Chemical Society
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    • v.20 no.8
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    • pp.948-952
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    • 1999
  • Electrophilic substitutions on β-position of 2,5-dimethyl pyrrole have been investigated theoretically. The electron donating methyl groups enrich electron densities on C-3, C-4 positions and π* interactions with methyl groups substituted on C-2 and C-5 positions pushed up the HOMO level of the pyrroles consequently induce rapid substitutions on C-3, C-4 sites. Substitution of phenylsulfonyl group on nitrogen stabilized LUMO levels through weak π bonding interactions. Unexpected deoxidation reaction underwent on the sulfonyl group substituted at C-3 position. The structures were solved by X-ray crystallography. Meanwhile, gas phase HF/6-31G* and density functional method (B3LYP/6-31G*) calculations gave favorable energies for 1-phenylsulfinyl pyrrole (6) over 3-phenylsulfinyl pyrrole (5) by 3.6-4.7 kcal/mol which is contrary to the experimental result. However the methods involve the effects of molecular polarizability and solvent, molecular dynamics (MD) and ab-initio self consistent reaction field (SCRF) calculations showed same trend as experiments. According to MD calculations, compound 5 is more stable than compound 6 by 4.15 kcal/mol and the SCRF, HF/6-31G* calculations gave more stable energy value for structure 5 than 6 by 0.03 kcal/mol.

Nonlinear Dynamic Model of Escherichia coli Thiamine Pyrophosphate Riboswitch

  • Loong, Stanley NG Kwang;MISHRA, Santosh K.
    • Proceedings of the Korean Society for Bioinformatics Conference
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    • 2005.09a
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    • pp.421-426
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    • 2005
  • In this paper, we investigate the nonlinear dynamic behavior of TPP (thiamine pyrophosphate) riboswitches in E. coli (Escherichia coli). TPP riboswitches are highly conserved RNA regulatory elements, embedded within the 5’'untranslated region of three TPP biosynthesis operons. The three operons thiCEFSGH, thiMD, and thiBPQ are involved in the biosynthesis, salvage, and transport of TPP, respectively. TPP riboswitches modulate their expressions in response to changing TPP concentration, without involving protein cofactors. Interestingly, the expression of thiMD is regulated at the translational level, while that of thiCEFSGH at both levels of transcription and translation. We develop a mathematical model of the TPP riboswitch’s regulatory system possessed by thiCEFSGH and thiMD, so as to simulate the time-course experiments of TPP biosynthesis in E. coli. The simulation results are validated against three sets of reported experimental data in order to gain insight into the nature of steady states and the stability of TPP riboswitches, and to explain the biological significance of regulating at level of transcription or translation, or even both. Our findings suggest that in the TPP biosynthesis pathway of E. coli, the biological effect of down-regulating thiCEFSGH operon at the translational level by TPP riboswitch is less prominent than that at the transcriptional level.

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QM/MM-MD 방법을 이용한 용액 속에서의 Potassium Thiocyanate의 Association/Dissociation Dynamics 연구

  • Nam, Hye-Rim;Ghosh, ManikKumer;Choe, Cheol-Ho
    • Proceeding of EDISON Challenge
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    • 2014.03a
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    • pp.347-358
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    • 2014
  • 본 논문에서는 양자 역학적 분자 동역학(Quantum Mechanical/Molecular Mechanical-Molecular Dynamics, QM/MM-MD)을 통해 수용액에 녹아 있는 Potassium Thiocyanate의 dynamics를 연구했다. Umbrella sampling technique을 활용하여 association/dissociation에 해당하는 Free energy surface를 구했다. 두 개의 Free energy minimum이 녹아 있는 두 이온의 center of mass 사이의 거리가 $4{\AA}$일 때와 $5{\sim}6{\AA}$ 부근일 때 나타났으며 $4{\AA}$일 때 더 안정 했다. 본 논문에서는 $4{\AA}$일 때를 Contact Ion Pair(CIP) $6{\AA}$일 때를 Dissociation Ion Pair(DlP)라고 칭했다. 이 minimum들이 무엇인 지를 밝혀 내기 위해 추가 연구를 수행하였다. Free energy 상에서 가장 안정 할 때(CIP) solute인 Potassium thiocyanate의 구조를 살펴 봤더니 Potassium ion은 Thiocyanate ion의 Sulfur보다 Nitrogen side를 선호하였다. 그 원인을 알아보기 위해 salvation shell의 구조를 Radial distribution function을 통해 살펴 봤더니 물 분자가 Nitrogen보다 Sulfur와 더 강한 상호작용을 하고 있었다. 그로 인해 Potassium ion이 Nitrogen을 선호한단 결과가 나온 것이다. 한편, 두 번째 minimum은 물 분자가 Potassium 이온과 Thiocyanate 이온 사이에 flexible하게 bridging을 하는 구조였다. 또한 단순 양자 계산을 통해서도 비슷한 구조를 얻을 수 있었다. 그러나 QM 계산은 0K에서 수행하는 것이기 때문에 엔트로피 효과가 없는 계산이지만 본 연구는 온도 300K로 실제 용매와 가깝게 수행함으로써 고정되어 있는 구조가 아니라 엔트로피와 엔탈피가 균형적으로 존재하는 실제 용액 속에서의 구조를 처음으로 보여주는 것이다.

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UPRIGHT DRAWINGS OF GRAPHS ON THREE LAYERS

  • Alam, Muhammad Jawaherul;Rabbi, Md. Mashfiqui;Rahman, Md. Saidur;Karim, Md. Rezaul
    • Journal of applied mathematics & informatics
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    • v.28 no.5_6
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    • pp.1347-1358
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    • 2010
  • An upright drawing of a planar graph G on k layers is a planar straight-line drawing of G, where the vertices of G are placed on a set of k horizontal lines, called layers and no two adjacent vertices are placed on the same layer. There is a previously known algorithm that decides in linear time whether a planar graph admits an upright drawing on k layers for a fixed value of k. However, the constant factor in the running time of the algorithm increases exponentially with k and makes it impractical even for k = 3. In this paper, we give a linear-time algorithm to examine whether a biconnected planar graph G admits an upright drawing on three layers and to obtain such a drawing if it exists. We also give a necessary and sufficient condition for a tree to have an upright drawing on three layers. Our algorithms in both the cases are much simpler and easier to implement than the previously known algorithms.

QTL Mapping for Major Agronomic Traits across Two Years in Soybean(Glycine max L. Merr.)

  • Li, Wenxin;Zheng, Da-Hao;Van, Kyu-Jung;Lee, Suk-Ha
    • Journal of Crop Science and Biotechnology
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    • v.11 no.3
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    • pp.171-176
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    • 2008
  • The agronomic traits, such as days to flowering and maturity, plant height, 100-seed weight and seed filling period, are quantitatively inherited and important characters in soybean(Glycine max L. Merr.). A total of 126 $F_5$ recombinant inbred lines(RILs) developed from the cross of PI 171451$\times$Hwaeomputkong were used to identify quantitative trait loci(QTLs) for days to flowering(FD), days to maturity(MD), plant height(PH), 100-seed weight(SW), number of branches(NB) and seed filling period(FP). A total of 136 simple sequence repeat(SSR) markers segregated in a RIL population were distributed over 20 linkage groups(LGs), covering 1073.9 cM of the soybean genome with the average distance between adjacent markers of 7.9 cM. Five independent QTLs were identified for FD, three for MD, two for PH, three for SW, one for NB and one for FP. Of these, three QTLs were related to more than two traits of FD, MD, PH, NB and FP and mapped near the same positions on LGs H and O. Thus, these traits could be correlated with biologically controlled major QTLs in this soybean RIL population.

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How Productive Are Life Insurance Institutions in Malaysia? A Malmquist Approach

  • Masud, Muhammad Mehedi;Rana, Md. Sohel;Mia, Md Aslam;Saifullah, Md. Khaled
    • The Journal of Asian Finance, Economics and Business
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    • v.6 no.1
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    • pp.241-248
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    • 2019
  • The purpose of this study is to investigate empirical evidences of productivity of life insurance institutions in Malaysia. Therefore, this study attempts to explore the productivity of the life insurance institutions in Malaysia. The overall findings show that the total factor productivity (TFP) has progressed by 2.5% per year during the study period from 2012 to 2016 in the Malaysian insurance industry. However, TFP change has declined from 2012 to 2015 and observed a negative growth in 2015-16 (3.3%). The highest productivity progress was documented during 2012-13 at a rate of 11.7% while the minimum productivity progress was during 2014-15 (only 0.2%). The results also indicate that the decomposition of TFP found that overall progress could mainly be attributed to technological change (TC). However, technical efficiency change (TEC) and pure technical efficiency change (PTE) have negative impact on TFP. The findings also show that most of the insurance companies have a steady growth. Therefore, this study will contribute new insights for the policy makers and insurance institutions to take appropriate steps in developing relevant policies for increasing productivity of insurance institutions in Malaysia.

Effects of Aromatherapy on Menopausal Symptoms, Perceived Stress and Depression in Middle-aged Women: A Systematic Review (아로마테라피가 중년여성의 갱년기 증상, 스트레스 및 우울에 미치는 효과: 체계적 문헌고찰)

  • Kim, Shinmi;Song, Ji-Ah;Kim, Mi-Eun;Hur, Myung-Haeng
    • Journal of Korean Academy of Nursing
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    • v.46 no.5
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    • pp.619-629
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    • 2016
  • Purpose: This study was a systematic review to evaluate the effects of aromatherapy on menopausal symptoms, perceived stress and depression in middle aged-women. Methods: Eight databases were searched from their inception September 8, 2015. Two reviewers independently performed the selection of the studies, data abstraction and validations. The risk of bias was assessed using Cochrane criteria. For analysis of the data, a meta-analysis of the studies was performed. Results: From the electronic databases, 73 articles were selected, and 19 removed due to duplication. After two reviewers read the abstracts of 54 studies, 34 studies were selected. Complete papers for 34 s were read and, 12 studies which met selection criteria were reviewed and the effects of aromatherapy on menopausal symptoms, stress and depression analyzed using meta-analysis with RevMan. In the 2 studies which included Randomized Controlled Trials testing of aromatherapy on menopausal symptoms and comparison of control and placebo groups were done. Aromatherapy massage was favorably effective in reducing the menopausal symptoms compared to the control group (n=118, MD=-6.33; 95% CI -11.51 to -1.15), and compared to the placebo group (n=117, MD=-4.14; 95% CI -7.63 to -0.64). Also aromatherapy was effective in reducing stress (n=72, SMD=-0.64; 95% CI -1.12 to -0.17) and depression (n=158, MD=-5.63; 95% CI -10.04 to -1.22). Conclusion: There is limited evidence suggesting that aromatherapy for middle-aged women may be effective in controlling menopausal symptoms, perceived stress and depression.

Biometry of Genitalia, Incidence of Gynecological Disorders and Pregnancy Loss in Black Bengal Goat : An Abattoir Study

  • Talukder, Anup Kumar;Rahman, Md. Ataur;Islam, Md. Taimur;Rahman, Abu Nasar Md. Aminoor
    • Journal of Embryo Transfer
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    • v.30 no.1
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    • pp.51-57
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    • 2015
  • This study was aimed to determine the biometry of genital organs, incidence of gynecological disorders and pregnancy loss in Black Bengal goat (Capra hircus). Genitalia of 118 does were collected from local abattoirs. Biometric parameters of genital organs were measured and gross and histopathological examinations were carried out for detection of abnormalities. For gravid uterus, age of the fetus was determined by measuring crown-rump length. There was no significant difference in the length, width and weight of right and left ovaries (P>0.05). However, the number of follicles between left ($5.3{\pm}2.3$) and right ovaries ($7.4{\pm}2.7$) varied significantly (P<0.05). The mean length of right fallopian tube and uterine horn were not varied with those of left fallopian tube and uterine horn. The length of uterine body, cervix and vagina were $1.3{\pm}0.1cm$, $3.3{\pm}0.5cm$ and $6.8{\pm}1.3cm$, respectively. Overall, 29 (24.6%) genitalia had abnormalities. Fifteen genitalia (12.7%) had ovarian abnormalities including ovaro-bursal adhesions (6.8%), parovarian cyst (5.1%) and follicular cyst (0.9%). Uterine abnormalities were found in 12 genitalia (10.2%) and predominant uterine lesion was endometritis (6.8%) followed by adenomyosis (1.7%), hemorrhagic lesion on endometrial surface (0.9%) and cyst in broad ligament (0.9%). In addition, cyst in fallopian tube (0.9%) and vagina (0.9%) were recorded. The proportion of slaughtered pregnant goats was 15.3% (18/118). The pregnancy wastage was highest in the first month (50.0%) followed by second (33.3%) and third (16.7%) month. It can be concluded that ovaro-bursal adhesions, parovarian cyst and endometritis are the gynecological disorders of major concern in Black Bengal goat.

On the Security of reduced versions of 3-pass HAVAL (3-pass HAVAL의 축소 라운드 안전성에 관한 연구)

  • 박상우;성수학;지성택;윤이중;임종인
    • Journal of the Korea Institute of Information Security & Cryptology
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    • v.12 no.4
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    • pp.55-66
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    • 2002
  • HAVAL is a dedicated hash function of the MD family which was proposed by Zheng et al.. HAVAL compresses a message of arbitrary length into a hash value of 128, 160, 192, 224, or 256 bits. HAVAL has a parameter that controls the number of passes a message block of 1024 bits is processed. A message block can be processed in 3,4, or 5 passes. When a message block is processed in three passes, we call such a case 3-pass HAVAL. So, there are three kinds of HAVAL: 3-pass HAVAL, 4-pass HAVAL, and 5-pass HAVAL. In this paper, we study the security of reduced versions of 3-pass HAVAL. We propose a method for finding the collisions for the first two passes of 3-pass HAVAL and for the last two passes of 3-pass HAVAL. This approach of reducing the number of passes is similar to the initial attacks on MD4. We represent the first two passes of 3-pass HAVAL as HAVAL-12 and the last two passes of 3-pass HAVAL as HAVAL-23.

Effective study of operating parameters on the membrane distillation processes using various materials for seawater desalination

  • Sandid, Abdelfatah Marni;Neharia, Driss;Nehari, Taieb
    • Membrane and Water Treatment
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    • v.13 no.5
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    • pp.235-243
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    • 2022
  • The paper presents the effect of operating temperatures and flow rates on the distillate flux that can be obtained from a hydrophobic membrane having the characteristics: pore size of 0.15 ㎛; thickness of 130 ㎛; and 85% porosity. That membrane in the present investigation could be the direct contact (DCMD) or the air-gap membrane distillation (AGMD). To model numerically the membrane distillation processes, the two-dimensional computational fluid dynamic (CFD) is used for the DCMD and AGMD cases here. In this work, DCMD and AGMD models have been validated with the experimental data using different flows (Parallel and Counter-current flows) in non-steady-state situations. A good agreement is obtained between the present results and those of the experimental data in the literature. The new approach in the present numerical modeling has allowed examining effects of the nature of materials (Polyvinylidene fluoride (PVDF) polymers, copolymers, and blends) used on thermal properties. Moreover, the effect of the area surface of the membrane (0.021 to 3.15 ㎡) is investigated to explore both the laminar and the turbulent flow regimes. The obtained results found that copolymer P(VDF-TrFE) (80/20) is more effective than the other materials of membrane distillation (MD). The mass flux and thermal efficiency reach 193.5 (g/㎡s), and 83.29 % using turbulent flow and an effective area of 3.1 ㎡, respectively. The increase of feed inlet temperatures and its flow rate, with the reduction of cold temperatures and its flow rate are very effective for increasing distillate water flow in MD applications.