3D structure prediction
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This study revealed that the major contributing descriptors of 2D QSAR studies are DeltaEpsilonB and DeltaPsiA and 3D QSAR model proves the steric as well as electrostatic effects determine the binding affinity for the drug development. The results of the current computational studies are useful for further designing novel chemical entities of anti-microbial agent.
19p dianmotminh02 03-05-2024 5 2 Download
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Part 2 book "Applied chemistry and chemical engineering (Vol 2 - Principles, methodology and evaluation methods)" includes content: Protein structure prediction, 3D simulation of electrospun nanofiber jet, fructose and its impact on the diffusion of electrolytes in aqueous systems, application of evolutionary multiobjective optimization in designing chemical engineering and petroleum engineering systems and its wide technological vision - A critical overview and a broad scientific perspective
214p muasambanhan09 16-03-2024 3 1 Download
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Ebook "3D, 4D and predictive modelling of major mineral belts in Europe" presents the results of the major EU project Promine. For the first time there is now a European database available on mineral deposits, as well as 3D, 4D and predictive models of major mineral belts in Europe: Fennoscandia (Skellefteå and Vihanti-Pyhäsalmi), the Fore-Sudetic basin (Kupferschiefer deposits in Poland and Germany), the Hellenic belt in northern Greece, and the Iberian Pyrite belt and Ossa Morena zone in Spain and Portugal.
330p duongthandue0501 28-02-2024 4 1 Download
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In ebook "Inorganic 3D structures (Structure and bonding, Volume 138)" the reader will find a topical account of examples illustrating WMS’s conjecture (Fe5Si3/Ca5P3) which when taken together define a General Principle which has considerable predictive utility. In Chap. 1, Santamarı´a-Pe´rez and Liebau report the elegant relationships between intermetallic clathrates, porous tectosilicates, and clathrate hydrates, thus completing the huge task of putting the structures of the whole silicate family under a common basis, which was initiated some years ago.
215p manmanthanhla0201 26-02-2024 4 1 Download
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Bioinspired structures are remarkable porous structures with great strengthto-weight ratios. Hence, they have been applied in various fields including biomedical, transportation, and aerospace materials, etc. Recent studies have shown the significant impact of the plastic 3D printed triply periodic minimal surfaces (TPMS) structure on the cement beam including increasing the peak load, reducing the deflection, and improving the ductility.
47p viwolverine 11-07-2023 3 2 Download
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This study proposes an alternative approach based on the deep learning paradigm working in a complementary way with conventional methods such as the finite element method for quickly forecasting the responses of structures under random wind loads with reasonable accuracy. The approach works in a sequenceto-sequence fashion, providing a good trade-off between the prediction performance and required computation resources.
11p haoasakura 30-05-2022 32 2 Download
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Muscle-invasive bladder cancers are characterized by their distinct expression of luminal and basal genes, which could be used to predict key clinical features such as disease progression and overall survival.
20p viarchimedes 26-01-2022 13 0 Download
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Non-coding variants have been shown to be related to disease by alteration of 3D genome structures. We propose a deep learning method, DeepMILO, to predict the effects of variants on CTCF/cohesin-mediated insulator loops. Application of DeepMILO on variants from whole-genome sequences of 1834 patients of twelve cancer types revealed 672 insulator loops disrupted in at least 10% of patients.
11p viarchimedes 26-01-2022 9 0 Download
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Saintpaulia ionantha H. Wendl (synonym Streptocarpus ionanthus) has been considered an ornamental plant. The PHANTASTICA (PHAN) gene has a significant role in the formation of plant organs adaxial–abaxial polarity. In the present study the PHAN gene was identified in Saintpaulia for the first time using PCR. To determine the expression pattern of the PHAN gene, gene expression was compared at 3 developmental stages using real time PCR.
14p tudichquannguyet 29-11-2021 3 0 Download
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Plant oils are very important for domestic and industrial use. Biodiesel can be obtained from plant seed oil. Biodiesel is currently popular and in demand due to the high cost of petroleum and to avoid pollution. It is time to increase plant seed oil production and conduct research to find ways of enhancing its production. We studied two species of oil seed plants, i.e. Ricinus communis and Glycine max, with varying amounts of oil content. Proteins from six categories of enzymes involved in fatty acid biosynthesis were selected for study.
26p tudichquannguyet 29-11-2021 9 1 Download
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The molecular features characteristics provided by the 3D-QSAR contour plots were quite useful for designing and improving the activity of acetylcholinesterase of this class. Based on these findings, a new series of 1,2,3-triazole based derivatives were designed, among which compound A1 with the highest predictive activity was subjected to detailed molecular docking and compared to the most active compound.
14p tudichquannguyet 29-11-2021 10 1 Download
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In this study, a new approach for ML-based miRNA prediction is proposed. Thousands of models are generated through classification of known human miRNAs and pseudohairpins with 3 classifiers: decision tree, naïve Bayes, and random forest. Although the method is based on human data, the best model was able to correctly assign 96% of nonhuman hairpins from MirGeneDB, suggesting that this approach might be useful for the analysis of miRNAs from other species.
13p thiencuuchu 27-11-2021 15 1 Download
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With the developments of DNA sequencing technology, large amounts of sequencing data have been produced that provides unprecedented opportunities for advanced association studies between somatic mutations and cancer types/subtypes which further contributes to more accurate somatic mutation based cancer typing (SMCT). In existing SMCT methods however, the absence of high-level feature extraction is a major obstacle in improving the classification performance.
8p vitzuyu2711 29-09-2021 9 1 Download
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RNA-protein 3D complex structure prediction is still challenging. Recently, a template-based approach PRIME is proposed in our team to build RNA-protein 3D complex structure models with a higher success rate than computational docking software.
10p visilicon2711 20-08-2021 8 1 Download
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The three-dimensional (3D) structure of chromatins plays significant roles during cell differentiation and development. Hi-C and other 3C-based technologies allow us to look deep into the chromatin architectures.
12p vijeeni2711 24-07-2021 9 0 Download
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The comparative modeling approach to protein structure prediction inherently relies on a template structure. Before building a model such a template protein has to be found and aligned with the query sequence. Any error made on this stage may dramatically affects the quality of result.
8p vikentucky2711 26-11-2020 10 0 Download
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Bacteroides spp. form a significant part of our gut microbiome and are well known for optimized metabolism of diverse polysaccharides. Initial analysis of the archetypal Bacteroides thetaiotaomicron genome identified 172 glycosyl hydrolases and a large number of uncharacterized proteins associated with polysaccharide metabolism.
10p vikentucky2711 26-11-2020 11 1 Download
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Meiotic recombination between homologous chromosomes provides natural combinations of genetic variations and is a main driving force of evolution. It is initiated via programmed DNA double-strand breaks (DSB) and involves a specific axial chromosomal structure.
14p vikentucky2711 26-11-2020 11 1 Download
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Epidermal growth factor receptor (EGFR) mutation-induced drug resistance has caused great difficulties in the treatment of non-small-cell lung cancer (NSCLC). However, structural information is available for just a few EGFR mutants.
10p vikentucky2711 24-11-2020 12 1 Download
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A standard procedure in many areas of bioinformatics is to use a multiple sequence alignment (MSA) as the basis for various types of homology-based inference. Applications include 3D structure modelling, protein functional annotation, prediction of molecular interactions, etc.
10p vioklahoma2711 19-11-2020 10 1 Download