Cis/trans energetics in epoxide, thiirane, aziridine and phosphirane containing cyclopentanols: Effects of intramolecular OH···O,S,N and P contacts

c 2019 by the authors A recent computational analysis of the stabilizing intramolecular OH···O contact in 1,2-dialkyl-2,3-epoxycyclopentanol diastereomers has been extended to thiiriane, aziridine and phosphirane analogues. Density functional theory (DFT), second-order Møller-Plesset perturbation theory (MP2) and CCSD(T) coupled-cluster computations with simple methyl and ethyl substituents indicate that electronic energies of the cis isomers are lowered by roughly 3 to 4 kcal mol−1 when the OH group of these cyclopentanol systems forms an intramolecular contact with the O, S, N or P atom on the adjacent carbon. The results also suggest that S and P can participate in these stabilizing intramolecular interactions as effectively as O and N in constrained molecular environments. The stabilizing intramolecular OH···O, OH···S, OH···N and OH···P contacts also increase the covalent OH bond length and significantly decrease the OH stretching vibrational frequency in every system with shifts typically on the order of −41 cm−

Co-Localization of DNA i-Motif-Forming Sequences and 5-Hydroxymethyl-cytosines in Human Embryonic Stem Cells

G-quadruplexes (G4s) and i-motifs (iMs) are tetraplex DNA structures. Sequences capable of forming G4/iMs are abundant near the transcription start sites (TSS) of several genes. G4/iMs affect gene expression in vitro. Depending on the gene, the presence of G4/iMs can enhance or suppress expression, making it challenging to discern the underlying mechanism by which they operate. Factors affecting G4/iM structures can provide additional insight into their mechanism of regulation. One such factor is epigenetic modification. The 5-hydroxymethylated cytosines (5hmCs) are epigenetic modifications that occur abundantly in human embryonic stem cells (hESC). The 5hmCs, like G4/iMs, are known to participate in gene regulation and are also enriched near the TSS. We investigated genomic co-localization to assess the possibility that these two elements may play an interdependent role in regulating genes in hESC. Our results indicate that amongst 15,760 G4/iM-forming locations, only 15% have 5hmCs associated with them. A detailed analysis of G4/iM-forming locations enriched in 5hmC indicates that most of these locations are in genes that are associated with cell differentiation, proliferation, apoptosis and embryogenesis. The library generated from our analysis is an important resource for investigators exploring the interdependence of these DNA features in regulating expression of selected genes in hESC

Observation of the Low-Frequency Spectrum of the Water Trimer as a Sensitive Test of the Water-Trimer Potential and the Dipole-Moment Surface

© 2020 The Authors. Published by Wiley-VCH Verlag GmbH & Co. KGaA. Intermolecular interactions in bulk water are dominated by pairwise and non-pairwise cooperative interactions. While accurate descriptions of the pairwise interactions are available and can be tested by precise low-frequency spectra of the water dimer up to 550 cm−1, the same does not hold for the three-body interactions. Here, we report the first comprehensive spectrum of the water trimer in the frequency region from 70 to 620 cm−1 using helium-nanodroplet isolation and free-electron lasers. By comparison to accompanying high-level quantum calculations, the experimentally observed intermolecular bands can be assigned. The transition frequencies of the degenerate translation, the degenerate in-plane and the non-degenerate out-of-plane libration, as well as additional bands of the out-of-plane librational mode are reported for the first time. These provide a benchmark for state-of-the-art water potentials and dipole-moment surfaces, especially with respect to three-body interactions

Gesundheit und Lebensstil 16- bis 20 Jaehriger in der Schweiz (2002) : SMASH 2002 : Swiss multicenter adolescent survey on health 2002

[Table des matières] Zusammenfassung. 1. Einleitung: Rahmen und Zielsetzungen der Studie. 2. Stichprobe und Methode. 3. Resultate. 3.1. Stichprobenbeschreibung. 3.2. Psychosoziales Umfeld und persönliche Beziehungen. 3.3. Allgemeine und Psychische Gesundheit. 3.4. Gesundheitsverhalten. 3.5. Sexualität. 3.6. Beabsichtigte und nicht Beabsichtigte Gewalt. 3.7. Behandlung und Nutzung der Gesundheitsdienste. 4. Illustrationsverzeichnisse. 5. Index. 6. Anhang: Fragebogen SMASH 2002

A Raman spectroscopic and computational study of new aromatic pyrimidine-based halogen bond acceptors

© 2019 by the authors. Two new aromatic pyrimidine-based derivatives designed specifically for halogen bond directed self-assembly are investigated through a combination of high-resolution Raman spectroscopy, X-ray crystallography, and computational quantum chemistry. The vibrational frequencies of these new molecular building blocks, pyrimidine capped with furan (PrmF) and thiophene (PrmT), are compared to those previously assigned for pyrimidine (Prm). The modifications affect only a select few of the normal modes of Prm, most noticeably its signature ring breathing mode, ν1. Structural analyses afforded by X-ray crystallography, and computed interaction energies from density functional theory computations indicate that, although weak hydrogen bonding (C-H...O or C-H...N interactions) is present in these pyrimidine-based solid-state co-crystals, halogen bonding and π-stacking interactions play more dominant roles in driving their molecular-assembly

Salute e stile di vita degli adolescenti dai 16 ai 20 anni in Svizzera (2002) : SMASH 2002 : Swiss multicenter adolescent survey on health 2002

Questo studio si basa su due approcci complementari inerenti alla salute : il primo mette l'accento sugli aspetti sociologici dei comportainenti riguardanti la salute e cerca di evidenziare il determinismo psicosociale e la percezione dei modi di comportarsi ("lifestyle"). I1 secondo, di natura epidemiologica, mette l'accento sulla prevalenza dei comportamenti e procede &amp;'analisi nei diversi sottogruppi o nel tempo. Le scelte che sono fatte in questa inchiesta si riferiscono alla concezione della salute vista come uno stato d'equilibrio, un processo dinamico costantemente influenzato da elementi e comportamenti personali come pure da variabili ambientali di prossimità (livello socioeconomico) e distali (il clima, i mezzi di trasporto, ecc.). Lo studio SMASH 2002 fornisce una panoramica della situazione degli adolescenti e del loro stato di salute : bisogni e comportamenti legati alla salute, fattori associati e una valutazione dei grandi cambiamenti insorti da una decina d'anni. Questi dati dovrebbero permettere una riflessione sulla pianificazione ottimale dei servizi di cure e dei programmi di prevenzione e di promozione della salute rivolti agli adolescenti. [P. 6]]]> Health Surveys ; Adolescent ; Health Status ; Life Style ; Sexual Behavior ; Substance-Related Disorders ; Health Behavior ; Mental Health ; Adolescent Health Services ; Violence ; Questionnaires ; Switzerland ita https://serval.unil.ch/resource/serval:BIB_6A9892B282F8.P001/REF.pdf http://nbn-resolving.org/urn/resolver.pl?urn=urn:nbn:ch:serval-BIB_6A9892B282F82 info:eu-repo/semantics/altIdentifier/urn/urn:nbn:ch:serval-BIB_6A9892B282F82 info:eu-repo/semantics/submittedVersion info:eu-repo/semantics/openAccess Copying allowed only for non-profit organizations https://serval.unil.ch/disclaimer application/pdf oai:serval.unil.ch:BIB_6A99073857AE 2022-05-07T01:19:47Z openaire documents urnserval <oai_dc:dc xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:xs="http://www.w3.org/2001/XMLSchema" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns:oai_dc="http://www.openarchives.org/OAI/2.0/oai_dc/" xsi:schemaLocation="http://www.openarchives.org/OAI/2.0/oai_dc/ http://www.openarchives.org/OAI/2.0/oai_dc.xsd"> https://serval.unil.ch/notice/serval:BIB_6A99073857AE Ceftazidime in severe infections: a Swiss multicentre study. info:doi:10.1093/jac/12.suppl_A.139 info:eu-repo/semantics/altIdentifier/doi/10.1093/jac/12.suppl_A.139 info:eu-repo/semantics/altIdentifier/pmid/6225761 Francioli, P. Clément, M. Geroulanos, S. von Graevenitz, A. Luthy, R. Regamey, C. Stalder, H. Vogt, M. Waldvogel, F.A. info:eu-repo/semantics/article article 1983-07 The Journal of Antimicrobial Chemotherapy, vol. 12 Suppl A, pp. 139-146 info:eu-repo/semantics/altIdentifier/pissn/0305-7453 <![CDATA[A total of 105 patients (mean age 57, range 15 to 90) with serious infections were treated with intravenous ceftazidime, usually 2 g 8-hourly. Most patients had complicating factors such as major surgery, cancer, chronic obstructive lung disease, catheters or anatomical abnormalities. Eighty-seven infectious episodes in 77 patients could be assessed for efficacy. Bacteraemia was diagnosed in 26% of these episodes. Seventy-five per cent of infections were due to Gram-negative bacteria, Pseudomonas aeruginosa being the most frequent. The major sites of infections were the lower respiratory tract (30), the urinary tract (28), the soft tissues (9), the biliary tract (4), bones (4) and the ears (4). Overall, 67% of the patients were cured, 20% improved, 7% relapsed and 6% failed to respond. Among the 27 infections due to Ps aeruginosa, only two failures (in the same patient) and four relapses were recorded. However, in the two failures and in three other cases with persistent Ps. aeruginosa colonisation, the organism had become resistant to ceftazidime. Three failures were recorded in the seven Staphylococcus aureus infections included in this study. Superinfection occurred in four patients. Adverse events included rash (6), Clostridium difficile toxin-induced diarrhoea (3), transaminase elevation (3), weakly positive Coombs test (10). Ceftazidime appears to be safe and effective for the treatment of severe Gram-negative infections, including those caused by Ps. aeruginosa

Self-reported health needs and use of primary health care services by adolescents enrolled in post-mandatory schools or vocational training programmes in Switzerland.

BACKGROUND: The second Swiss Multicenter Adolescent Survey on Health (SMASH02) was conducted among a representative sample (n = 7428) of students and apprentices aged 16 to 20 from the three language areas of Switzerland during the year 2002. This paper reports on health needs expressed by adolescents and their use of health care services over the 12 months preceding the survey. METHODS: Nineteen cantons representing 80% of the resident population agreed to participate. A complex iterative random cluster sample of 600 classes was drawn with classes as primary sampling unit. The participation rate was 97.7% for the classes and 99.8% for the youths in attendance. The self-administered questionnaire included 565 items. The median rate of item non-response was 1.8%. Ethical and legal requirements applying to surveys of adolescent populations were respected. RESULTS: Overall more than 90% of adolescents felt in good to excellent health. Suffering often or very often from different physical complaints or pain was also reported such as headache (boys: 15.9%, girls: 37.4%), stomach-ache (boys: 9.7%, girls: 30.0%), joint pain (boys: 24.7%, girls: 29.5%) or back pain (boys: 24.3%, girls: 34.7%). Many adolescents reported a need for help on psychosocial and lifestyle issues, such as stress (boys: 28.5%, girls: 47.7%) or depression (boys: 18.9%, girls: 34.4%). Although about 75% of adolescents reported having consulted a general practitioner and about one-third having seen another specialist, reported reasons for visits do not correspond to the expressed needs. Less than 10% of adolescents had visited a psychiatrist, a family planning centre or a social worker. CONCLUSIONS: The reported rates of health services utilisation by adolescents does not match the substantial reported needs for help in various areas. This may indicate that the corresponding problems are not adequately detected and/or addressed by professionals from the health and social sectors

Assessment of B Cell Repertoire in Humans

The B cell receptor (BCR) repertoire is highly diverse. Repertoire diversity is achieved centrally by somatic recombination of immunoglobulin (Ig) genes and peripherally by somatic hypermutation and Ig heavy chain class-switching. Throughout these processes, there is selection for functional gene rearrangements, selection against gene combinations resulting in self-reactive BCRs, and selection for BCRs with high affinity for exogenous antigens after challenge. Hence, investigation of BCR repertoires from different groups of B cells can provide information on stages of B cell development and shed light on the etiology of B cell pathologies. In most instances, the third complementarity determining region of the Ig heavy chain (CDR-H3) contributes the majority of amino acids to the antibody/antigen binding interface. Although CDR-H3 spectratype analysis provides information on the overall diversity of BCR repertoires, this fairly simple technique analyzes the relative quantities of CDR-H3 regions of each size, within a range of approximately 10–80 bp, without sequence detail and thus is limited in scope. High-throughput sequencing (HTS) techniques on the Roche 454 GS FLX Titanium system, however, can generate a wide coverage of Ig sequences to provide more qualitative data such as V, D, and J usage as well as detailed CDR3 sequence information. Here we present protocols in detail for CDR-H3 spectratype analysis and HTS of human BCR repertoires