Molecular dynamics simulations of vibrational infrared and Raman spectra of H5O2+

We report infrared (IR) and Raman vibrational spectra of H5O2+ protonated water dimer using computational chemistry methods, the normal mode analysis (NMA), and molecular dynamics (MD) simulations. Various computational methods and basis sets were used. We also located the H5O2+ stationary points on the potential energy surface using the Gaussian 16 program. The H5O2+ Zundel complex serves as a benchmark system to study the proton transfer process. We also investigated IR and Raman intensities of other deuterated analogs, such as D5O2+, D4HO2+, and H4D+O2. Proton transfer frequencies estimated using the NMA method at the MP2/aug-cc-pVTZ level of theory for H5O2+, D5O2+, D4HO2+, and H4D+O2 were 911.3 cm-1, 660.2 cm-1, 831.2 cm-1, and 719.6 cm-1, respectively. Corresponding CCSD(T)/aug-cc-pVTZ values using the analytical potential energy surface were 861 cm-1, 627 cm-1, 786 cm-1, and 692 cm-1. Proton motion in H5O2+ yields high IR activities, while OH-stretch vibrations show strong Raman activities. Currently, we are running MD simulations at 100 K and 300 K to obtain IR and Raman spectra. This computational work will provide the baseline information to assess the anharmonic effects in the vibrational spectra

Pengaplikasian modul ‘ATUMICS’ pada bidang desain industri furnitur rotan

In 1996, Adhi Nugraha, who graduated with his doctorate study from Aalto University Helsinki, Finland, created a module to make adjustments (updates) to traditional products so that they can be accepted in a contemporary context. This module is called ATUMICS (Artefact, Technique, Utility, Material, Icon, Concept, and Shape). Designers and engineers can use the module in creating a breakthrough product or system that is traditional products so that it can continue to be accepted by the modern market while maintaining the intangible values contained therein. A module can be used and practised by the RDD (Research Design Development) team in a company, especially in the product industry. This study uses interpretive qualitative analysis intending to identify ATUMICS in traditional products. The objective analysis aims to understand the elements and motivations in the ATUMICS module. With this module (ATUMICS), the author, who is also involved in the design and industry of rattan furniture products, found opportunities from the functions and benefits of the ATUMICS module. The module can help solve some actual cases in the design and industry of rattan furniture products, especially Cirebon. Especially in the area of interpretation of visual and conceptual presentations that are applicable and measurable without losing the traditional values that have been the lifeblood of rattan made products

Silence as a way of niche adaptation: mecC-MRSA with variations in the accessory gene regulator (agr) functionality express kaleidoscopic phenotypes

Functionality of the accessory gene regulator (agr) quorum sensing system is an important factor promoting either acute or chronic infections by the notorious opportunistic human and veterinary pathogen Staphylococcus aureus. Spontaneous alterations of the agr system are known to frequently occur in human healthcare-associated S. aureus lineages. However, data on agr integrity and function are sparse regarding other major clonal lineages. Here we report on the agr system functionality and activity level in mecC-carrying methicillin resistant S. aureus (MRSA) of various animal origins (n = 33) obtained in Europe as well as in closely related human isolates (n = 12). Whole genome analysis assigned all isolates to four clonal complexes (CC) with distinct agr types (CC599 agr I, CC49 agr II, CC130 agr III and CC1943 agr IV). Agr functionality was assessed by a combination of phenotypic assays and proteome analysis. In each CC, isolates with varying agr activity levels were detected, including the presence of completely non-functional variants. Genomic comparison of the agr I-IV encoding regions associated these phenotypic differences with variations in the agrA and agrC genes. The genomic changes were detected independently in divergent lineages, suggesting that agr variation might foster viability and adaptation of emerging MRSA lineages to distinct ecological niches

Silence as a way of niche adaptation: mecC-MRSA with variations in the accessory gene regulator (agr) functionality express kaleidoscopic phenotypes

Functionality of the accessory gene regulator (agr) quorum sensing system is an important factor promoting either acute or chronic infections by the notorious opportunistic human and veterinary pathogen Staphylococcus aureus. Spontaneous alterations of the agr system are known to frequently occur in human healthcare-associated S. aureus lineages. However, data on agr integrity and function are sparse regarding other major clonal lineages. Here we report on the agr system functionality and activity level in mecC-carrying methicillin resistant S. aureus (MRSA) of various animal origins (n = 33) obtained in Europe as well as in closely related human isolates (n = 12). Whole genome analysis assigned all isolates to four clonal complexes (CC) with distinct agr types (CC599 agr I, CC49 agr II, CC130 agr III and CC1943 agr IV). Agr functionality was assessed by a combination of phenotypic assays and proteome analysis. In each CC, isolates with varying agr activity levels were detected, including the presence of completely non-functional variants. Genomic comparison of the agr I–IV encoding regions associated these phenotypic differences with variations in the agrA and agrC genes. The genomic changes were detected independently in divergent lineages, suggesting that agr variation might foster viability and adaptation of emerging MRSA lineages to distinct ecological niches.Peer Reviewe

Impact of infection on proteome-wide glycosylation revealed by distinct signatures for bacterial and viral pathogens

Mechanisms of infection and pathogenesis have predominantly been studied based on differential gene or protein expression. Less is known about posttranslational modifications, which are essential for protein functional diversity. We applied an innovative glycoproteomics method to study the systemic proteome-wide glycosylation in response to infection. The protein site-specific glycosylation was characterized in plasma derived from well-defined controls and patients. We found 3862 unique features, of which we identified 463 distinct intact glycopeptides, that could be mapped to more than 30 different proteins. Statistical analyses were used to derive a glycopeptide signature that enabled significant differentiation between patients with a bacterial or viral infection. Furthermore, supported by a machine learning algorithm, we demonstrated the ability to identify the causative pathogens based on the distinctive host blood plasma glycopeptide signatures. These results illustrate that glycoproteomics holds enormous potential as an innovative approach to improve the interpretation of relevant biological changes in response to infection

Relationship between molecular pathogen detection and clinical disease in febrile children across Europe: a multicentre, prospective observational study

BackgroundThe PERFORM study aimed to understand causes of febrile childhood illness by comparing molecular pathogen detection with current clinical practice.MethodsFebrile children and controls were recruited on presentation to hospital in 9 European countries 2016-2020. Each child was assigned a standardized diagnostic category based on retrospective review of local clinical and microbiological data. Subsequently, centralised molecular tests (CMTs) for 19 respiratory and 27 blood pathogens were performed.FindingsOf 4611 febrile children, 643 (14%) were classified as definite bacterial infection (DB), 491 (11%) as definite viral infection (DV), and 3477 (75%) had uncertain aetiology. 1061 controls without infection were recruited. CMTs detected blood bacteria more frequently in DB than DV cases for N. meningitidis (OR: 3.37, 95% CI: 1.92-5.99), S. pneumoniae (OR: 3.89, 95% CI: 2.07-7.59), Group A streptococcus (OR 2.73, 95% CI 1.13-6.09) and E. coli (OR 2.7, 95% CI 1.02-6.71). Respiratory viruses were more common in febrile children than controls, but only influenza A (OR 0.24, 95% CI 0.11-0.46), influenza B (OR 0.12, 95% CI 0.02-0.37) and RSV (OR 0.16, 95% CI: 0.06-0.36) were less common in DB than DV cases. Of 16 blood viruses, enterovirus (OR 0.43, 95% CI 0.23-0.72) and EBV (OR 0.71, 95% CI 0.56-0.90) were detected less often in DB than DV cases. Combined local diagnostics and CMTs respectively detected blood viruses and respiratory viruses in 360 (56%) and 161 (25%) of DB cases, and virus detection ruled-out bacterial infection poorly, with predictive values of 0.64 and 0.68 respectively.InterpretationMost febrile children cannot be conclusively defined as having bacterial or viral infection when molecular tests supplement conventional approaches. Viruses are detected in most patients with bacterial infections, and the clinical value of individual pathogen detection in determining treatment is low. New approaches are needed to help determine which febrile children require antibiotics.FundingEU Horizon 2020 grant 668303

Genomic investigations of unexplained acute hepatitis in children

Since its first identification in Scotland, over 1,000 cases of unexplained paediatric hepatitis in children have been reported worldwide, including 278 cases in the UK1. Here we report an investigation of 38 cases, 66 age-matched immunocompetent controls and 21 immunocompromised comparator participants, using a combination of genomic, transcriptomic, proteomic and immunohistochemical methods. We detected high levels of adeno-associated virus 2 (AAV2) DNA in the liver, blood, plasma or stool from 27 of 28 cases. We found low levels of adenovirus (HAdV) and human herpesvirus 6B (HHV-6B) in 23 of 31 and 16 of 23, respectively, of the cases tested. By contrast, AAV2 was infrequently detected and at low titre in the blood or the liver from control children with HAdV, even when profoundly immunosuppressed. AAV2, HAdV and HHV-6 phylogeny excluded the emergence of novel strains in cases. Histological analyses of explanted livers showed enrichment for T cells and B lineage cells. Proteomic comparison of liver tissue from cases and healthy controls identified increased expression of HLA class 2, immunoglobulin variable regions and complement proteins. HAdV and AAV2 proteins were not detected in the livers. Instead, we identified AAV2 DNA complexes reflecting both HAdV-mediated and HHV-6B-mediated replication. We hypothesize that high levels of abnormal AAV2 replication products aided by HAdV and, in severe cases, HHV-6B may have triggered immune-mediated hepatic disease in genetically and immunologically predisposed children

La scena terapeutica del Teatro

Therapeutic Theatre Scene Abstract In the article we propose, we point out the characteristics of theatre as treat-ment tool to “contaminate professionalism” and promote health, starting from the experience of Bologna’s company Arte e Salute [Art and Health] which, in the very lively panorama of theatre companies promoting health and cultural quality, stands out for its historical and methodological characteristics. Three privileged observation angles are highlighted by the dissertation: an intra-psychic, an inter-subjective and an external viewpoint, meaning with this latter the sense of social and cultural penetration these experiences carry out in the community through a contamination of lived experiences and metaphor of overcoming the stigma (“public” metaphoric -and not- which looks at actors, always more “outside” health services and thus “inside” their community). A special relevance is given to the exploration of the factor group – company to promote change. Keywords

Perencanaan pengolahan es krim cokelat dan vanilla dalam kemasan cup dengan kapasitas produk 2200 liter/hari di Pandaan Jawa Timur

Es krim adalah salah satu produk pangan beku semi padat atau padat yang dibuat melalui kombinasi proses pembekuan dan agitasi pada campuran bahan-bahan yang terdiri atas susu dan produk susu, lemak hewani atau nabati, bahan pemanis, bahan penstabil, bahan pengemulsi, serta penambahan cita rasa. Tingginya konsumsi es krim di Indonesia menyebabkan industri es krim mempunyai potensi besar untuk berkembang dan karena itu akan menyebabkan semakin ketatnya persaingan dalam industri produk es krim sehingga produsen es krim harus mampu berproduksi sebaik mungkin agar dapat memenuhi keinginan konsumen terhadap es krim yang berkualitas baik dan menghasilkan produk yang mampu bersaing di pasaran. Setiap tahunnya, jumlah konsumsi es krim di Indonesia selalu meningkat. Hal inilah yang mendorong berdirinya pabrik pengolahan es krim dalam kemasan cup yang berlokasi di Pandaan, Jawa Timur. Selain itu, pendirian pabrik ini juga berpeluang dalam membuka lapangan kerja bagi masyarakat sekitar, serta harga jual produk yang relatif lebih rendah dibanding produk saingan. Bentuk usaha pabrik ini adalah Perseroan Terbatas (PT), dengan jumlah tenaga kerja sebanyak 43 orang. Waktu kerja pabrik dibagi berdasarkan status pekerja (produksi dan non produksi). Berdasarkan perhitungan analisa ekonomi, pabrik es krim ini layak untuk didirikan dan dioperasikan karena memiliki titik impas sebesar 34,82%, dengan laju pengembalian modal sesudah pajak (ROR) sebesar 17,28% dan waktu pengembalian modal sesudah pajak (POT) 4 tahun 7 bulan 24 hari

Perencanaan pengolahan es krim cokelat dan vanilla dalam kemasan cup dengan kapasitas produk 2200 liter/hari di Pandaan Jawa Timur

Es krim adalah salah satu produk pangan beku semi padat atau padat yang dibuat melalui kombinasi proses pembekuan dan agitasi pada campuran bahan-bahan yang terdiri atas susu dan produk susu, lemak hewani atau nabati, bahan pemanis, bahan penstabil, bahan pengemulsi, serta penambahan cita rasa. Tingginya konsumsi es krim di Indonesia menyebabkan industri es krim mempunyai potensi besar untuk berkembang dan karena itu akan menyebabkan semakin ketatnya persaingan dalam industri produk es krim sehingga produsen es krim harus mampu berproduksi sebaik mungkin agar dapat memenuhi keinginan konsumen terhadap es krim yang berkualitas baik dan menghasilkan produk yang mampu bersaing di pasaran. Setiap tahunnya, jumlah konsumsi es krim di Indonesia selalu meningkat. Hal inilah yang mendorong berdirinya pabrik pengolahan es krim dalam kemasan cup yang berlokasi di Pandaan, Jawa Timur. Selain itu, pendirian pabrik ini juga berpeluang dalam membuka lapangan kerja bagi masyarakat sekitar, serta harga jual produk yang relatif lebih rendah dibanding produk saingan. Bentuk usaha pabrik ini adalah Perseroan Terbatas (PT), dengan jumlah tenaga kerja sebanyak 43 orang. Waktu kerja pabrik dibagi berdasarkan status pekerja (produksi dan non produksi). Berdasarkan perhitungan analisa ekonomi, pabrik es krim ini layak untuk didirikan dan dioperasikan karena memiliki titik impas sebesar 34,82%, dengan laju pengembalian modal sesudah pajak (ROR) sebesar 17,28% dan waktu pengembalian modal sesudah pajak (POT) 4 tahun 7 bulan 24 hari