Ion-water cluster molecular dynamics using a semiempirical intermolecular potential

Classical Molecular Dynamics (MD) simulations have been performed to describe structural and dynamical properties of the water clusters forming around the Na + and K + . The dynamics of K + and Na + was investigated for small water clusters [K(H 2 O) n ] + and [Na(H 2 O) n ] + (n = 3 - 8), isolated in gas phase following the structure transformation through isomerizations between the accessible energy minima. The extent to which a classical molecular simulation accurately predicts properties depends on the quality of the force field used to model the interactions in the fluid. This has been explored by exploiting the flexibility of the Improved Lennard-Jones (ILJ) function in describing the long-range interaction of ionic water system

Atomic and molecular data for spacecraft re-entry plasmas

The modeling of atmospheric gas, interacting with the space vehicles in re-entry conditions in planetary exploration missions, requires a large set of scattering data for all those elementary processes occurring in the system. A fundamental aspect of re-entry problems is represented by the strong non-equilibrium conditions met in the atmospheric plasma close to the surface of the thermal shield, where numerous interconnected relaxation processes determine the evolution of the gaseous system towards equilibrium conditions. A central role is played by the vibrational exchanges of energy, so that collisional processes involving vibrationally excited molecules assume a particular importance. In the present paper, theoretical calculations of complete sets of vibrationally state-resolved cross sections and rate coefficients are reviewed, focusing on the relevant classes of collisional processes: resonant and non-resonant electron-impact excitation of molecules, atom-diatom and molecule-molecule collisions as well as gas-surface interaction. In particular, collisional processes involving atomic and molecular species, relevant to Earth (N2, O2, NO), Mars (CO2, CO, N2) and Jupiter (H2, He) atmospheres are considered

Preliminary results of a single-arm pilot study to assess the safety and efficacy of visnadine, prenylflavonoids and bovine colostrum in postmenopausal sexually active women affected by vulvovaginal atrophy

This single-arm pilot study enrolled 47 post-menopausal women affected by vulvovaginal atrophy (VVA). The Vaginal Health Index Score (VHIS) was evaluated for all women and all completed the Female Sexual Function Index (FSFI) questionnaire at baseline (T0) and after 15 days of vaginal cream treatment with one application per day (T1). Following treatment there was a significant improvement in all VHIS parameters and total score (p < 0.0001). Similarly, there was a significant improvement on four FSFI domains (lubrication, orgasm, satisfaction and pain) and total score (p = 0.001). None of the patients reported any local or systemic side-effects during treatment

The impact of COVID-19 quarantine on patients with dementia and family caregivers: a nation-wide survey.

Quarantine for COVID-19 is associated with an acute worsening of clinical symptoms in patients with dementia as well as increase of caregivers’ burden. These findings emphasize the importance to implement new strategies to mitigate the effects of quarantine in patients with dementia

How to survey displaced workers in Switzerland ? Sources of bias and ways around them

Studying career outcomes after job loss is challenging because individually displaced worker form a self-selected group. Indeed, the same factors causing the workers to lose their jobs, such as lack of motivation, may also reduce their re-employment prospects. Using data from plant closures where all workers were displaced irrespective of their individual characteristics offers a way around this selection bias. There is no systematic data collection on workers displaced by plant closure in Switzerland. Accordingly, we conducted our own survey on 1200 manufacturing workers who had lost their job 2 years earlier. The analysis of observational data gives rise to a set of methodological challenges, in particular nonresponse bias. Our survey addressed this issue by mixing data collection modes and repeating contact attempts. In addition, we combined the survey data with data from the public unemployment register to examine the extent of nonresponse bias. Our analysis suggests that some of our adjustments helped to reduce bias. Repeated contact attempts increased the response rate, but did not reduce nonresponse bias. In contrast, using telephone interviews in addition to paper questionnaires helped to substantially improve the participation of typically underrepresented subgroups. However, the survey respondents still differ from nonrespondents in terms of age, education and occupation. Interestingly, these differences have no significant impact on the substantial conclusion about displaced workers' re-employment prospects

Single cell dissection of plasma cell heterogeneity in symptomatic and asymptomatic myeloma

Multiple myeloma, a plasma cell malignancy, is the second most common blood cancer. Despite extensive research, disease heterogeneity is poorly characterized, hampering efforts for early diagnosis and improved treatments. Here, we apply single cell RNA sequencing to study the heterogeneity of 40 individuals along the multiple myeloma progression spectrum, including 11 healthy controls, demonstrating high interindividual variability that can be explained by expression of known multiple myeloma drivers and additional putative factors. We identify extensive subclonal structures for 10 of 29 individuals with multiple myeloma. In asymptomatic individuals with early disease and in those with minimal residual disease post-treatment, we detect rare tumor plasma cells with molecular characteristics similar to those of active myeloma, with possible implications for personalized therapies. Single cell analysis of rare circulating tumor cells allows for accurate liquid biopsy and detection of malignant plasma cells, which reflect bone marrow disease. Our work establishes single cell RNA sequencing for dissecting blood malignancies and devising detailed molecular characterization of tumor cells in symptomatic and asymptomatic patients

Open-access quantitative MRI data of the spinal cord and reproducibility across participants, sites and manufacturers

In a companion paper by Cohen-Adad et al. we introduce the spine generic quantitative MRI protocol that provides valuable metrics for assessing spinal cord macrostructural and microstructural integrity. This protocol was used to acquire a single subject dataset across 19 centers and a multi-subject dataset across 42 centers (for a total of 260 participants), spanning the three main MRI manufacturers: GE, Philips and Siemens. Both datasets are publicly available via git-annex. Data were analysed using the Spinal Cord Toolbox to produce normative values as well as inter/intra-site and inter/intra-manufacturer statistics. Reproducibility for the spine generic protocol was high across sites and manufacturers, with an average inter-site coefficient of variation of less than 5% for all the metrics. Full documentation and results can be found at https://spine-generic.rtfd.io/. The datasets and analysis pipeline will help pave the way towards accessible and reproducible quantitative MRI in the spinal cord

The validation of a new measure quantifying the social quality of life of ethnically diverse older women: two cross-sectional studies

<p>Abstract</p> <p>Background</p> <p>To our knowledge, the available psychometric literature does not include an instrument for the quantification of social quality of life among older women from diverse ethnic backgrounds. To address the need for a tool of this kind, we conducted two studies to assess the initial reliability and validity of a new instrument. The latter was created specifically to quantify the contribution of a) social networks and resources (e.g., family, friends, and community) as well as b) one's perceived power and respect within family and community to subjective well-being in non-clinical, ethnically diverse populations of older women.</p> <p>Methods</p> <p>In Study 1, we recruited a cross-sectional sample of primarily non-European-American older women (<it>N </it>= 220) at a variety of community locations. Participants were administered the following: a short screener for dementia; a demographic list; an initial pool of 50 items from which the final items of the new Older Women's Social Quality of Life Inventory (OWSQLI) were to be chosen (based on a statistical criterion to apply to the factor analysis findings); the Single Item Measure of Social Support (SIMSS); and the Medical Outcome Study 36-item Short-Form Health Survey (MOS SF-36). Study 2 was conducted on a second independent sample of ethnically diverse older women. The same recruitment strategies, procedures, and instruments as those of Study 1 were utilized in Study 2, whose sample was comprised of 241 older women with mostly non-European-American ethnic status.</p> <p>Results</p> <p>In Study 1, exploratory factor analysis of the OWSQLI obtained robust findings: the total variance explained by one single factor with the final selection of 22 items was over 44%. The OWSQLI demonstrated strong internal consistency (<it>α </it>= .92, <it>p </it>< .001), adequate criterion validity with the SIMSS (<it>r </it>= .33; <it>p </it>< .01), and (as expected) moderate concurrent validity with the MOS SF-36 for both physical (<it>r </it>= .21; <it>p </it>< .01) and mental (<it>r </it>= .26; <it>p </it>< .01) quality of life. In order to confirm the validity of the 22-item OWSQLI scale that emerged from Study 1 analyses, we replicated those analyses in Study 2, although using confirmatory factor analysis. The total variance accounted for by one factor was about 42%, again quite high and indicative of a strong single-factor solution. Study 2 data analyses yielded the same strong reliability findings (i.e., <it>α </it>= .92, <it>p </it>< .001). The 22-item OWSQLI was correlated with the SIMSS (<it>r </it>= .27, <it>p </it>< .001) in the expected direction. Finally, correlations with the MOS SF- 36 demonstrated moderate concurrent validity for physical (<it>r </it>= .14; <it>p </it>< .01) and mental (<it>r </it>= .18; <it>p </it>< .01) quality of life, as expected.</p> <p>Conclusions</p> <p>The findings of these two studies highlight the potential for our new tool to provide a valid measure of older women's social quality of life, yet they require duplication in longitudinal research. Interested clinicians should consider using the OWSQLI in their assessment battery to identify older women's areas of lower versus higher social quality of life, and should establish the maximization of patients' social quality of life as an important therapeutic goal, as this variable is significantly related to both physical and mental health.</p