• Title/Summary/Keyword: Molecular Characteristics

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The Impact of Descriptor Characteristics on the Accuracy of Neural Network Potentials for Predicting Material Properties (Descriptor 특성이 신경망포텐셜의 소재 물성 예측 정확도에 미치는 영향에 관한 연구)

  • Jeeyoung Kim
    • The Journal of Korea Institute of Information, Electronics, and Communication Technology
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    • v.16 no.6
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    • pp.378-384
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    • 2023
  • In this study, we aim to derive the descriptor vector conditions that can simultaneously achieve the efficiency and accuracy of artificial Neural Network Potentials (NNP). The material system selected is silicon, a highly applicable material in various industries. Atomic structure-dependent energy data for training artificial neural networks were generated through density functional theory calculations. Behler-Parrinello type atomic-centered symmetric functions were employed as descriptors, and various length vector NNPs were generated. These NNPs were applied to reproduce the structure and mechanical properties of silicon materials in molecular dynamics simulations. In our findings, the minimum vector length for achieving both learning and computational efficiency while maintaining property reproducibility is approximately 50. It was also observed that, for the same conditions, incorporating more angle-dependent symmetric functions into the descriptor vector, could enhance the accuracy of NNP. Our results can provide guidelines for optimizing the conditions of descriptor vectors to achieve both efficiency and accuracy of NNP, simultaneously.

Ginseng root-derived exosome-like nanoparticles protect skin from UV irradiation and oxidative stress by suppressing activator protein-1 signaling and limiting the generation of reactive oxygen species

  • Wooram Choi;Jeong Hun Cho;Sang Hee Park;Dong Seon Kim;Hwa Pyoung Lee;Donghyun Kim;Hyun Soo Kim;Ji Hye Kim;Jae Youl Cho
    • Journal of Ginseng Research
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    • v.48 no.2
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    • pp.211-219
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    • 2024
  • Background: Recently, plant-derived exosome-like nanoparticles (PDENs) have been isolated, and active research was focusing on understanding their properties and functions. In this study, the characteristics and molecular properties of ginseng root-derived exosome-like nanoparticles (GrDENs) were examined in terms of skin protection. Methods: HPLC-MS protocols were used to analyze the ginsenoside contents in GrDENs. To investigate the beneficial effect of GrDENs on skin, HaCaT cells were pre-treated with GrDENs (0-2 × 109 particles/mL), and followed by UVB irradiation or H2O2 exposure. In addition, the antioxidant activity of GrDENs was measured using a fluorescence microscope or flow cytometry. Finally, molecular mechanisms were examined with immunoblotting analysis. Results: GrDENs contained detectable levels of ginsenosides (Re, Rg1, Rb1, Rf, Rg2 (S), Gyp17, Rd, C-Mc1, C-O, and F2). In UVB-irradiated HaCaT cells, GrDENs protected cells from death and reduced ROS production. GrDENs downregulated the mRNA expression of proapoptotic genes, including BAX, caspase-1, -3, -6, -7, and -8 and the ratio of cleaved caspase-8, -9, and -3 in a dose-dependent manner. In addition, GrDENs reduced the mRNA levels of aging-related genes (MMP2 and 3), proinflammatory genes (COX-2 and IL-6), and cellular senescence biomarker p21, possibly by suppressing activator protein-1 signaling. Conclusions: This study demonstrates the protective effects of GrDENs against skin damage caused by UV and oxidative stress, providing new insights into beneficial uses of ginseng. In particular, our results suggest GrDENs as a potential active ingredient in cosmeceuticals to promote skin health.

Analysis of Molecular Diversity in Castanopsis sieboldii with Felt Disease Caused by Septobasidium sp. (Septobasidium sp.에 의한 구실잣밤나무 고약병의 분자학적 다양성 분석)

  • Geon-Woo Lee;Sang-Tae Seo;Byeongjin Cha;Sang-Sub Han
    • Research in Plant Disease
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    • v.29 no.4
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    • pp.420-424
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    • 2023
  • In 2020, within the Dongbaekdongsan area in Jeju Island, a Septobasidium sp. associated with a felt disease in Castanopsis sieboldii (Makino) Hatus. ex T. Yamaz. & Mashiba was identified. The symptom included the presence of brown, thin, and silk-like mycelial mats attached to the tree's bark, displaying variations in size from large to small. To induce hyphal growth, the samples collected were incubated in a moist chamber, and the newly formed hyphae were subjected to genomic DNA extractions. The nucleotide sequences of the internal transcribed spacer and small subunit rDNA genes were determined, and molecular characteristics among the isolates were investigated through polymerase chain reaction-based restriction fragment length polymorphism analysis. This Septobasidium sp. exhibited distinct morphological and phylogenetic features compared to those that were previously reported in South Korea. Consequently, this strain is taxonomically classified as a provisionally novel species of Septobasidium. Furthermore, the observed felt disease exhibited a high degree of host specificity, as it was exclusively identified in C. sieboldii without occurrence in other tree species at the time of observation.

Alternative and Rapid Detection Methods for Wastewater Surveillance of SARS-CoV-2 (SARS-CoV-2의 하수조사를 위한 대체 및 신속 검출 방법)

  • Jesmin Akter;Bokjin Lee;Jai-Yeop Lee;Chang Hyuk Ahn;Nishimura Fumitake;ILHO KIM
    • Journal of Korean Society on Water Environment
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    • v.40 no.1
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    • pp.19-35
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    • 2024
  • The global pandemic, coronavirus disease caused by Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), has led to the implementation of wastewater surveillance as a means to monitor the spread of SARS-CoV-2 prevalence in the community. The challenging aspect of establishing wastewater surveillance requires a well-equipped laboratory for wastewater sample analysis. According to previous studies, RT-PCR-based molecular tests are the most widely used and popular detection method worldwide. However, this approach for the detection or quantification of SARS-CoV-2 from wastewater demands a specialized laboratory, skilled personnel, expensive instruments, and a workflow that typically takes 6 to 8 hours to provide results for a few samples. Rapid and reliable alternative detection methods are needed to enable less-well-qualified practitioners to set up and provide sensitive detection of SARS-CoV-2 within wastewater at regional laboratories. In some cases, the structural and molecular characteristics of SARS-CoV-2 are unknown, and various strategies for the correct diagnosis of COVID-19 have been proposed by research laboratories. The ongoing research and development of alternative and rapid technologies, namely RT-LAMP, ELISA, Biosensors, and GeneXpert, offer a wide range of potential options not only for SARS-CoV-2 detection but also for other viruses. This study aims to discuss the effective regional rapid detection and quantification methods in community wastewater.

Network pharmacology-based prediction of efficacy and mechanism of Myrrha acting on Allergic Rhinitis (네트워크 약리학을 활용한 알레르기 비염에서의 몰약의 치료 효능 및 기전 예측)

  • Yebin Lim;Bitna Kweon;Dong-Uk Kim;Gi-Sang Bae
    • The Journal of Korean Medicine
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    • v.45 no.1
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    • pp.114-125
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    • 2024
  • Objectives: Network pharmacology is an analysis method that explores drug-centered efficacy and mechanism by constructing a compound-target-disease network based on system biology, and is attracting attention as a methodology for studying herbal medicine that has the characteristics for multi-compound therapeutics. Thus, we investigated the potential functions and pathways of Myrrha on Allergic Rhinitis (AR) via network pharmacology analysis and molecular docking. Methods: Using public databases and PubChem database, compounds of Myrrha and their target genes were collected. The putative target genes of Myrrha and known target genes of AR were compared and found the correlation. Then, the network was constructed using STRING database, and functional enrichment analysis was conducted based on the Gene Ontology (GO) Biological process and Kyoto Encyclopedia of Genes and Genomes (KEGG) Pathways. Binding-Docking stimulation was performed using CB-Dock. Results: The result showed that total 3 compounds and 55 related genes were gathered from Myrrha. 33 genes were interacted with AR gene set, suggesting that the effects of Myrrha are closely related to AR. Target genes of Myrrha are considerably associated with various pathways including 'Fc epsilon RI signaling pathway' and 'JAK-STAT signaling pathway'. As a result of blinding docking, AKT1, which is involved in both mechanisms, had high binding energies for abietic acid and dehydroabietic acid, which are components of Myrrha. Conclusion: Through a network pharmacological method, Myrrha was predicted to have high relevance with AR by regulating AKT1. This study could be used as a basis for studying therapeutic effects of Myrrha on AR.

Unrecorded Fungi Isolated from Rhizosphere Soil of Fallopia sachalinensis in Dokdo Islands (독도 왕호장근 근권 토양에서 분리된 미기록 균류)

  • Young-Hyun You;Han Jung Sung;Manh Ha Nguyen;Jong Myong Park;Ji Won Hong;Won-Jae Chi;Kim Bomi;Dae Ho Kim
    • The Korean Journal of Mycology
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    • v.51 no.3
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    • pp.251-257
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    • 2023
  • We isolated fungi from the rhizosphere of Fallopia sachalinensis in Dokdo islands. Morphological and molecular characters, based on the internal transcribed spacer (ITS), and partial large subunit (LSU) or partial beta-tubulin genes, were used to identify the isolated fungi. The results revealed the fungi isolated from the Fallopia rhizosphere to be Penicillium striatisporum and Gongronella sichuanensis. Given that these species have never previously been recorded in Korea, we have described the morphological and molecular characteristics of these fungi in this study.

A Study on the Deposition of Chitosan for Enhancing the Adsorption Ability of Activated Carbon (활성탄의 흡착력 향상을 위한 키토산 첨착에 관한 연구)

  • Ju, Han-Shin;Kim, Byung-Hoon;Jung, Sang-Chul;Ra, Deog-Gwan;Chung, Min-Chul;Ahn, Ho-Geun
    • Journal of Korean Society of Environmental Engineers
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    • v.22 no.2
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    • pp.203-210
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    • 2000
  • The preparative methods of a chitosan-deposited activated carbon and its characteristics were studied by using three kinds of chitosan with different degree of deacetylation and average molecular weight. The procedure was consisted of the dissolution of chitosan into acid solution, impregnation of activated carbon, agitation, evaporation, and drying. When the chitosan-dissolved acid and its concentration, amounts of chitosan deposited, and agitation conditions were changed, the specific surface area, deposition state on surface, and stability were investigated, and amounts of Cr(VI) adsorbed was measured. In the preparation process, it was proper to agitate the chitosan-dissolved acetic acid solution at room temperature for 1hr. In the deposition of chitosan with low molecular weight, the specific surface area of activated carbon was greatly decreased even at low chitosan loading, but in the case of high molecular weight it was not nearly changed to 10wt% loading. It was known that chitosan was uniformly and physically deposited on activated carbon. The chitosan-deposited activated carbon was stable into the solution over about pH 6. The removal of Cr(VI) was remarkably enhanced by adding the adsorption function of chitosan to the surface of activated carbon with about 5wt% chitosan. It may be therefore used as an adsorbent for removing the pollutants in air and wastewater.

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Molecular Subtyping of Methicillin-Resistant Staphylococcus aureus Isolated from Patients' Nasal Cavity (환자의 비강으로부터 분리된 메티실린 내성 황색 포도알균의 분자 아형 분석)

  • Kim, Sang-Ha;Park, Sung-Bae;Park, Heechul;Kim, Jun Seong;Kim, Jungho;Lee, Jiyoung;Lim, Jaewon;Kim, Young Kwon;Kim, Sunghyun
    • Korean Journal of Clinical Laboratory Science
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    • v.52 no.2
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    • pp.128-135
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    • 2020
  • Methicillin-resistant Staphylococcus aureus (MRSA) is a bacterium that causes infections in different parts of the body and causes skin and soft tissue infections (SSTI). The present study examined the antimicrobial resistance patterns and molecular epidemiological characteristics of MRSA isolated from nasal swabs in clinical patients. SCCmec type of MRSA isolates from clinical patients were analyzed: 24 cases were SCCmec type-II; two cases were type-II/IVa; one case was type-II/V; one case was type-IVa; 11 cases were not-typeable. The mec complex type of MRSA isolates from clinical patients were analyzed: 29 cases were mec complex type A, and 10 cases were not-typeable, but type B was not found in the present study. In conclusion, SCCmec type-II and mec complex type A were the most dominant MRSA subtypes among the MRSA isolates from a nasal swab of patients, and the results were similar to other studies on hospital-acquired MRSA (HA-MRSA). These results can not only provide basic data for hospital infection management but also be a good guideline for MRSA infections in the Republic of Korea.

Cloning and Nucleotide Sequence Analysis of the M Protein of a Korean Isolate of Infectious Hematopoietic Necrosis Virus (한국에서 분리된 전염성 조혈괴저바이러스의 M 단백질의 유전자 클로닝과 염기서열 분석)

  • Park, Jeong-Min;Kim, Hyun-Ju;Mun, Chang-Hoon;Cho, Wha-Ja;Cha, Seung-Ju;Yoon, Won-Joon;Park, Jeoug-Jae;Lee, Eun-Hee;Park, Myoung-Ae;Sohn, Sang-Gyu;Park, Jeong-Woo
    • Korean Journal of Microbiology
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    • v.34 no.1_2
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    • pp.64-68
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    • 1998
  • In order to identify the characteristics of a Korean isol ate of infectious hematopoietic necrosis virus(IHNV), IHNV-PRT, we have cloned and analyzed cDNAs coding for matrix protein M1 and M2 of the IHNV-PRT. The Ml gene contained 693 bp open reading frame and encoded a protein of 230 amino acids with a molecular weight of 25.9 kDa. The M2 gene had 588 bp open reading frame, encoding a protein of 195 amino acids with a molecular weight of 21.9 kDa. On the deduced amino-acid sequences, M1 and M2 of the IHNV-PRT were found to be 92-93% (M1) and 97% (M2) identical to those of foreign isolates of IHNV. These results indicate that M genes of the IHNV are highly conserved among different strains of IHNV.

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Quality Properties of Enteric-Coated Soft Capsule Using PEG as a Plasticizer (PEG를 가소제로 사용한 장용성 연질캡슐의 코팅 품질 특성)

  • Yang, Joo Hwan;Han, Joon Taek;Oh, In Ho;Park, Geum Duck
    • Journal of the Korean Society of Food Science and Nutrition
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    • v.44 no.2
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    • pp.260-267
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    • 2015
  • We investigated the applicability of polyethylene glycol (PEG) as a plasticizer in enteric-coated soft capsules based on determination of quality characteristics according to molecular weight and concentration of enteric-coating PEG solution. There was no difference according to molecular weight of PEG, whereas a low PEG concentration in the enteric-coating solution was associated with higher whiteness index and slower disintegration time in pH 6.8 media. Brittleness was observed in the coating film at seam areas in 5% PEG enteric-coating solution after 2 weeks of storage at room temperature. The enteric-coating properties of PEG were compared with those of acetylated monoglyceride (AMG) and triacetin, which are enteric-coating plasticizers. Enteric-coated soft capsule containing PEG as a plasticizer showed a lower whiteness index and faster dissolution profile than AMG and triacetin. Moreover, enteric-coated soft capsule containing AMG and triacetin as plasticizers showed coating film brittleness at seam areas after 2 months of accelerated storage [$40^{\circ}C$, relative humidity (RH) 75%] but no difference at room temperature storage ($25^{\circ}C$, RH 60%). The present study suggests that concentration of PEG is important to determine enteric-coating quality, regardless of the molecular weight of PEG. In conclusion, PEG has potential as a plasticizer due to its transparency and storage stability in enteric-coated soft capsules.