scholarly journals Identification of Three Clf-Sdr Subfamily Proteins in Staphylococcus warneri, and Comparative Genomics Analysis of a Locus Encoding CWA Proteins in Staphylococcus Species

2021 ◽  
Vol 12 ◽  
Author(s):  
Zhewei Sun ◽  
Xueya Zhang ◽  
Danying Zhou ◽  
Kexin Zhou ◽  
Qiaoling Li ◽  
...  
Keyword(s):  
Comparative Genomics ◽  
Phylogenetic Relationships ◽  
Large Scale ◽  
Opportunistic Pathogen ◽  
Structural Features ◽  
Intraspecific Diversity ◽  
Direct Repeats ◽  
Upper Respiratory Infection ◽  
Staphylococcus Warneri ◽  
R Region

Coagulase-negative Staphylococcus warneri is an opportunistic pathogen that is capable of causing several infections, especially in patients with indwelling medical devices. Here, we determined the complete genome sequence of a clinical S. warneri strain isolated from the blood culture of a 1-year-old nursling patient with acute upper respiratory infection. Genome-wide phylogenetic analysis confirmed the phylogenetic relationships between S. warneri and other Staphylococcus species. Using comparative genomics, we identified three cell wall-anchored (CWA) proteins at the same locus (sdr), named SdrJ, SdrK, and SdrL, on the chromosome sequences of different S. warneri strains. Structural predictions showed that SdrJ/K/L have structural features characteristic of Sdr proteins but exceptionally contained an unusual N-terminal repeat region. However, the C-terminal repetitive (R) region of SdrJ contains a significantly larger proportion of alanine (142/338, 42.01%) than the previously reported SdrI (37.00%). Investigation of the genetic organization revealed that the sdrJ/K/L genes were always followed by one or two glycosyltransferase genes, gtfA and gtfB and were present in an ∼56 kb region bordered by a pair of 8 bp identical direct repeats, named Sw-Sdr. This region was further found to be located on a 160-kb region subtended by a pair of 160-bp direct repeats along with other virulence genes and resistance genes. Sw-Sdr contained a putative integrase that was probably a remnant of a functional integrase. Evidence suggests that Sw-Sdr is improbably an efficient pathogenicity island. A large-scale investigation of Staphylococcus genomes showed that sdr loci were a potential hotspot of insertion sequences (ISs), which could lead to intraspecific diversity at these loci. Our work expanded the repository of Staphylococcus Sdr proteins, and for the first time, we established the connection between sdr loci and phylogenetic relationships and compared the sdr loci in different Staphylococcus species, which provided large insights into the genetic environment of CWA genes in Staphylococcus.

Accelerated Discovery of High-Refractive-Index Polyimides via First-Principles Molecular Modeling, Virtual High-Throughput Screening, and Data Mining

2019 ◽  
Author(s):  
Mohammad Atif Faiz Afzal ◽  
Mojtaba Haghighatlari ◽  
Sai Prasad Ganesh ◽  
Chong Cheng ◽  
Johannes Hachmann
Keyword(s):  
Data Mining ◽  
Refractive Index ◽  
High Throughput ◽  
First Principles ◽  
High Throughput Screening ◽  
Large Scale ◽  
Computational Study ◽  
High Refractive Index ◽  
Structural Features ◽  
Learning Program

<div>We present a high-throughput computational study to identify novel polyimides (PIs) with exceptional refractive index (RI) values for use as optic or optoelectronic materials. Our study utilizes an RI prediction protocol based on a combination of first-principles and data modeling developed in previous work, which we employ on a large-scale PI candidate library generated with the ChemLG code. We deploy the virtual screening software ChemHTPS to automate the assessment of this extensive pool of PI structures in order to determine the performance potential of each candidate. This rapid and efficient approach yields a number of highly promising leads compounds. Using the data mining and machine learning program package ChemML, we analyze the top candidates with respect to prevalent structural features and feature combinations that distinguish them from less promising ones. In particular, we explore the utility of various strategies that introduce highly polarizable moieties into the PI backbone to increase its RI yield. The derived insights provide a foundation for rational and targeted design that goes beyond traditional trial-and-error searches.</div>

scholarly journals Comparative genomics suggests a taxonomic revision of the Staphylococcus cohnii species complex

2021 ◽  
Author(s):  
Anna Lavecchia ◽  
Matteo Chiara ◽  
Caterina De Virgilio ◽  
Caterina Manzari ◽  
Carlo Pazzani ◽  
...  
Keyword(s):  
Comparative Genomics ◽  
Species Complex ◽  
Large Scale ◽  
Genomic Sequence ◽  
Bacterial Species ◽  
Taxonomic Revision ◽  
Distinct Species ◽  
The Novel ◽  
Staphylococcus Cohnii ◽  
Taxonomic Assignments

Abstract Staphylococcus cohnii (SC), a coagulase-negative bacterium, was first isolated in 1975 from human skin. Early phenotypic analyses led to the delineation of two subspecies (subsp.), Staphylococcus cohnii subsp. cohnii (SCC) and Staphylococcus cohnii subsp. urealyticus (SCU). SCC was considered to be specific to humans whereas SCU apparently demonstrated a wider host range, from lower primates to humans. The type strains ATCC 29974 and ATCC 49330 have been designated for SCC and SCU, respectively. Comparative analysis of 66 complete genome sequences—including a novel SC isolate—revealed unexpected patterns within the SC complex, both in terms of genomic sequence identity and gene content, highlighting the presence of 3 phylogenetically distinct groups. Based on our observations, and on the current guidelines for taxonomic classification for bacterial species, we propose a revision of the SC species complex. We suggest that SCC and SCU should be regarded as two distinct species: SC and SU (Staphylococcus urealyticus), and that two distinct subspecies, SCC and SCB (SC subsp. barensis, represented by the novel strain isolated in Bari) should be recognized within SC. Furthermore, since large scale comparative genomics studies recurrently suggest inconsistencies or conflicts in taxonomic assignments of bacterial species, we believe that the approach proposed here might be considered for more general application.

scholarly journals Meeting Highlights: Genome Sequencing and Biology 2001

2001 ◽  
Vol 2 (4) ◽  
pp. 243-251
Author(s):  
Jo Wixon
Keyword(s):  
Comparative Genomics ◽  
Functional Genomics ◽  
Genome Sequencing ◽  
Large Scale ◽  
Model Organism

We bring you a report from the CSHL Genome Sequencing and Biology Meeting, which has a long and prestigious history. This year there were sessions on large-scale sequencing and analysis, polymorphisms (covering discovery and technologies and mapping and analysis), comparative genomics of mammalian and model organism genomes, functional genomics and bioinformatics.

Phylogenetic relationships of ascomycetes and basidiomycetes based on comparative genomics analysis

2017 ◽  
Vol 39 (12) ◽  
pp. 1307-1316 ◽  
Author(s):  
Xunbiao Liu ◽  
Qianqian Zhang ◽  
Xinyao Xia ◽  
Xiuyuan Liu ◽  
Lei Ge ◽  
...  
Keyword(s):  
Comparative Genomics ◽  
Phylogenetic Relationships ◽  
Comparative Genomics Analysis

scholarly journals Comparative genomics and pangenome-oriented studies reveal high homogeneity of the agronomically relevant enterobacterial plant pathogen Dickeya solani

2020 ◽  
Author(s):  
Agata Motyka-Pomagruk ◽  
Sabina Zoledowska ◽  
Agnieszka Emilia Misztak ◽  
Wojciech Sledz ◽  
Alessio Mengoni ◽  
...  
Keyword(s):  
Comparative Genomics ◽  
Large Scale ◽  
De Novo ◽  
Genetic Material ◽  
Soft Rot ◽  
Potato Production ◽  
Core Gene ◽  
Ecological Niches ◽  
Dickeya Solani ◽  
High Level

Abstract Background: Dickeya solani is an important plant pathogenic bacterium causing severe losses in European potato production. This species draws a lot of attention due to its remarkable virulence, great devastating potential and easier spread in contrast to other Dickeya spp. In view of a high need for extensive studies on economically important soft rot Pectobacteriaceae , we performed a comparative genomics analysis on D. solani strains to search for genetic foundations that would explain the differences in the observed virulence levels within the D. solani population. Results: High quality assemblies of 8 de novo sequenced D. solani genomes have been obtained. Whole-sequence comparison, ANIb, ANIm, Tetra and pangenome-oriented analyses performed on these genomes and the sequences of 14 additional strains revealed an exceptionally high level of homogeneity among the studied genetic material of D. solani strains. With the use of 22 genomes, the pangenome of D. solani , comprising 84.7% core, 7.2% accessory and 8.1% unique genes, has been almost completely determined, suggesting the presence of a nearly closed pangenome structure. Attribution of the genes included in the D. solani pangenome fractions to functional COG categories showed that higher percentages of accessory and unique pangenome parts in contrast to the core section are encountered in phage/mobile elements- and transcription- associated groups with the genome of RNS 05.1.2A strain having the most significant impact. Also, the first D. solani large-scale genome-wide phylogeny computed on concatenated core gene alignments is herein reported. Conclusions: The almost closed status of D. solani pangenome achieved in this work points to the fact that the unique gene pool of this species should no longer expand. Such a feature is characteristic of taxa whose representatives either occupy isolated ecological niches or lack efficient mechanisms for gene exchange and recombination, which seems rational concerning a strictly pathogenic species with clonal population structure. Finally, no obvious correlations between the geographical origin of D. solani strains and their phylogeny were found, which might reflect the specificity of the international seed potato market.

scholarly journals Inductive Transfer Learning for Molecular Activity Prediction: Next-Gen QSAR Models with MolPMoFiT

2020 ◽  
Author(s):  
Xinhao Li ◽  
Denis Fourches
Keyword(s):  
Transfer Learning ◽  
High Throughput Screening ◽  
Structure Prediction ◽  
Large Scale ◽  
High Reliability ◽  
Structural Features ◽  
Fine Tuning ◽  
Qsar Modeling ◽  
Chemical Structures ◽  
Effective Transfer

<p>Deep neural networks can directly learn from chemical structures without extensive, user-driven selection of descriptors in order to predict molecular properties/activities with high reliability. But these approaches typically require large training sets to learn the endpoint-specific structural features and ensure reasonable prediction accuracy. Even though large datasets are becoming the new normal in drug discovery, especially when it comes to high-throughput screening or metabolomics datasets, one should also consider smaller datasets with challenging endpoints to model and forecast. Thus, it would be highly relevant to better utilize the tremendous compendium of unlabeled compounds from publicly-available datasets for improving the model performances for the user’s particular series of compounds. In this study, we propose the <b>Mol</b>ecular <b>P</b>rediction <b>Mo</b>del <b>Fi</b>ne-<b>T</b>uning (<b>MolPMoFiT</b>) approach, an effective transfer learning method based on self-supervised pre-training + task-specific fine-tuning for QSPR/QSAR modeling. A large-scale molecular structure prediction model is pre-trained using one million unlabeled molecules from ChEMBL in a self-supervised learning manner, and can then be fine-tuned on various QSPR/QSAR tasks for smaller chemical datasets with specific endpoints. Herein, the method is evaluated on four benchmark datasets (lipophilicity, FreeSolv, HIV, and blood-brain barrier penetration). The results showed the method can achieve strong performances for all four datasets compared to other state-of-the-art machine learning modeling techniques reported in the literature so far. <br></p>

Characterising RDF data sets

2017 ◽  
Vol 44 (2) ◽  
pp. 203-229 ◽  
Author(s):  
Javier D Fernández ◽  
Miguel A Martínez-Prieto ◽  
Pablo de la Fuente Redondo ◽  
Claudio Gutiérrez
Keyword(s):  
Data Structures ◽  
Large Scale ◽  
Open Data ◽  
Structural Features ◽  
Data Sets ◽  
Data Set ◽  
Wide Range ◽  
Rdf Data ◽  
Description Framework ◽  
Resource Description

The publication of semantic web data, commonly represented in Resource Description Framework (RDF), has experienced outstanding growth over the last few years. Data from all fields of knowledge are shared publicly and interconnected in active initiatives such as Linked Open Data. However, despite the increasing availability of applications managing large-scale RDF information such as RDF stores and reasoning tools, little attention has been given to the structural features emerging in real-world RDF data. Our work addresses this issue by proposing specific metrics to characterise RDF data. We specifically focus on revealing the redundancy of each data set, as well as common structural patterns. We evaluate the proposed metrics on several data sets, which cover a wide range of designs and models. Our findings provide a basis for more efficient RDF data structures, indexes and compressors.

scholarly journals The First Glimpse of Streptocarpus ionanthus (Gesneriaceae) Phylogenomics: Analysis of Five Subspecies’ Chloroplast Genomes

Plants ◽  
2020 ◽  
Vol 9 (4) ◽  
pp. 456 ◽  
Author(s):  
Cornelius M. Kyalo ◽  
Zhi-Zhong Li ◽  
Elijah M. Mkala ◽  
Itambo Malombe ◽  
Guang-Wan Hu ◽  
...  
Keyword(s):  
Phylogenetic Relationships ◽  
Sequence Data ◽  
Structural Features ◽  
Base Pairs ◽  
Protein Coding ◽  
Variable Regions ◽  
Morphological Heterogeneity ◽  
Chloroplast Genomes ◽  
Chloroplast Genome Sequence ◽  
Phylogenomic Analyses

Streptocarpus ionanthus (Gesneriaceae) comprise nine herbaceous subspecies, endemic to Kenya and Tanzania. The evolution of Str. ionanthus is perceived as complex due to morphological heterogeneity and unresolved phylogenetic relationships. Our study seeks to understand the molecular variation within Str. ionanthus using a phylogenomic approach. We sequence the chloroplast genomes of five subspecies of Str. ionanthus, compare their structural features and identify divergent regions. The five genomes are identical, with a conserved structure, a narrow size range (170 base pairs (bp)) and 115 unique genes (80 protein-coding, 31 tRNAs and 4 rRNAs). Genome alignment exhibits high synteny while the number of Simple Sequence Repeats (SSRs) are observed to be low (varying from 37 to 41), indicating high similarity. We identify ten divergent regions, including five variable regions (psbM, rps3, atpF-atpH, psbC-psbZ and psaA-ycf3) and five genes with a high number of polymorphic sites (rps16, rpoC2, rpoB, ycf1 and ndhA) which could be investigated further for phylogenetic utility in Str. ionanthus. Phylogenomic analyses here exhibit low polymorphism within Str. ionanthus and poor phylogenetic separation, which might be attributed to recent divergence. The complete chloroplast genome sequence data concerning the five subspecies provides genomic resources which can be expanded for future elucidation of Str. ionanthus phylogenetic relationships.

scholarly journals A Systematic Review of Metal Oxide Applications for Energy and Environmental Sustainability

Metals ◽  
2020 ◽  
Vol 10 (12) ◽  
pp. 1604
Author(s):  
Mir Sayed Shah Danish ◽  
Arnab Bhattacharya ◽  
Diana Stepanova ◽  
Alexey Mikhaylov ◽  
Maria Luisa Grilli ◽  
...  
Keyword(s):  
Metal Oxide ◽  
Environmental Sustainability ◽  
Environmental Remediation ◽  
Large Scale ◽  
Structural Features ◽  
Thermal Reactions ◽  
Footprint Analysis ◽  
Storage Methods ◽  
Photocatalytic Applications ◽  
Fundamental Requirement

Energy is the fundamental requirement of all physical, chemical, and biological processes which are utilized for better living standards. The toll that the process of development takes on the environment and economic activity is evident from the arising concerns about sustaining the industrialization that has happened in the last centuries. The increase in carbon footprint and the large-scale pollution caused by industrialization has led researchers to think of new ways to sustain the developmental activities, whilst simultaneously minimizing the harming effects on the enviroment. Therefore, decarbonization strategies have become an important factor in industrial expansion, along with the invention of new catalytic methods for carrying out non-thermal reactions, energy storage methods and environmental remediation through the removal or breakdown of harmful chemicals released during manufacturing processes. The present article discusses the structural features and photocatalytic applications of a variety of metal oxide-based materials. Moreover, the practical applicability of these materials is also discussed, as well as the transition of production to an industrial scale. Consequently, this study deals with a concise framework to link metal oxide application options within energy, environmental and economic sustainability, exploring the footprint analysis as well.

Research on Asymmetric and Negative Offset Mechanism of Large-Scale Steel Plate Rolling Shear

2008 ◽  
Vol 375-376 ◽  
pp. 700-704
Author(s):  
Yu Gui Li ◽  
Li Feng Ma ◽  
Qing Xue Huang ◽  
Si Qin Pang
Keyword(s):  
Shear Force ◽  
Large Scale ◽  
Steel Plate ◽  
Effective Means ◽  
Structural Features ◽  
Motion Path ◽  
Back Wall ◽  
Rolling Shear ◽  
Pure Rolling ◽  
Blade Clearance

According to revised Cailikefu’s rolling shear force formula, motion path equation of spatial seven-bar path is built, and mechanical model, with such new structural features as asymmetric and negative offset, is thus successfully established for 2800 mm heavy shear of some Iron&Steel Company. Shear force and bar force of steel plate, before and after adoption of asymmetric and negative offset structure, are analyzed, as well as horizontal force component of mechanism that influences pure rolling shear and back-wall push force that keeps blade clearance. The discovery is that back-wall push force could be kept large enough at rolling start-up (i.e. the time that the maximum rolling shear produces), meanwhile, back-wall push force is the most approximate to side forces with adoption of 60mm~100mm offset. Theoretical results and on-site shear quality both indicate that new structural features such as asymmetric and negative offset plays an important role in ensuring pure rolling shear and keeping blade clearance constant, which provide an effective means to improve quality of steel plate.

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