Articles An Adjacent Thioester Provides Apical-Directed Stabilization to 3-Isothiazolidinone 1-Oxide Heterocycles

The structural and energetic features of the attractive intramolecular through-space S-X interaction [X being oxygen (O) or sulfur (S)] of thioester containing 3-isothiazolidinone 1-oxide heterocycles are described. Density functional theoretical and semiempirical calculations are used to explain the previous X-ray data on 3-isothiazolidinone 1-oxides 5 and 6 [Kanda, Y., Ashizawa, T., Kakita, S., Takahashi, Y., Kono, M., Yoshida, M., Saitoh, Y., and Okabe, M. (1999) J. Med. Chem. 42, 1330-1332 and implicate a mechanism where the adjacent thioester participates in an apical-directed stabilization of the sulfur heterocycle. A key factor that distinguishes the S-O interaction from the S-S interaction is the stronger through-space interaction of the former, which is a consequence of the greater electronegativity of apical O compared to apical S. Reaction field theory reveals that the conversion of the S-O interaction to the S-S interaction is more facile compared to gas phase computations, which suggest a reduced importance of the 1,5-S-X interactions in solution. The conversion of the S-O interaction to the S-S interaction gives an isothiazolidinone oxide that places the reacting sulfurs in proximity with an orientation presumably suitable for bond formation and access to the dithiolanone oxide surface. Factors that influence the through-space S-X interactions may represent important issues in identifying target 3-isothiazolidinone 1-oxide prodrugs capable of rearranging to 1,2-dithiolan-3-one 1-oxide drugs

Building visualization skills through investigating the Journal of the Medical Library Association coauthorship network from 2006–2017

Objective: The primary objective of this study was to explore different dimensions of Journal of the Medical Library Association (JMLA) authorship from 2006-2017. Dimensions that were evaluated using coauthorship networks and affiliation data included collaboration, geographical reach, and relationship between Medical Library Association (MLA) member and nonmember authors. A secondary objective was to analyze the practice and practical application of data science skills. Methods: A team of librarians who attended the 2017 Data Science and Visualization Institute used JMLA bibliographic metadata extracted from Scopus, together with select MLA membership data from 2006-2017. Data cleaning, anonymization, analysis, and visualization were done collaboratively by the team members to meet their learning objectives and to produce insights about the nature of collaborative authorship at JMLA. Results: Sixty-nine percent of the 1,351 JMLA authors from 2006-2017 were not MLA members. MLA members were more productive and collaborative, and tended to author articles together. The majority of the authoring institutions in JMLA are based in the United States. Global reach outside of the United States and Canada shows higher authorship in English-speaking countries (e.g., Australia, United Kingdom), as well as in Western Europe and Japan. Conclusions: MLA support of JMLA may benefit a wider network of health information specialists and medical professionals than is reflected in MLA membership. Conducting coauthorship network analyses can create opportunities for health sciences librarians to practice applying emerging data science and data visualization skills

Influence Of The Qd Luminescence Quantum Yield On Photocurrent In Qd/graphene Hybrid Structures

Photoinduced changes in luminescent and photoelectrical properties of the hybrid structure based on CdSe/ZnS QDs and multilayer graphene nanobelts were studied. It was shown that an irradiation of the structures by 365 nm mercury line in doses up to 23 J led to growth of QD luminescent quantum yield and photocurrent in the QD/graphene structures. This confirms the proximity of the rates of the QD luminescence decay and energy/charge transfer from QDs to graphene, and opens an opportunity to photoinduced control of the photoelectric response of the graphene based hybrid structures with semiconductor quantum dots.9884Conference on Nanophotonics VIAPR 03-07, 2016Brussels, BELGIU

Unconventional Hund Metal in a Weak Itinerant Ferromagnet

The physics of weak itinerant ferromagnets is challenging due to their small magnetic moments and the ambiguous role of local interactions governing their electronic properties, many of which violate Fermi liquid theory. While magnetic fluctuations play an important role in the materials' unusual electronic states, the nature of these fluctuations and the paradigms through which they arise remain debated. Here we use inelastic neutron scattering to study magnetic fluctuations in the canonical weak itinerant ferromagnet MnSi. Data reveal that short-wavelength magnons continue to propagate until a mode crossing predicted for strongly interacting quasiparticles is reached, and the local susceptibility peaks at a coherence energy predicted for a correlated Hund metal by first-principles many-body theory. Scattering between electrons and orbital and spin fluctuations in MnSi can be understood at the local level to generate non-Fermi liquid character. These results provide crucial insight into the role of interorbital Hund's exchange within the broader class of enigmatic multiband itinerant, weak ferromagnets.Comment: 17 pages, 4 figure

Метод оцінювання якості наукової діяльності вищих навчальних закладів на основі моделі представлення наукометричних суб’єктів

The study suggests a method of integral assessment of the scientific activity quality of higher educational establishments and other structural research units or organizations dealing in one way or another with scientific activities. This method involves the development of a model for representing scientometric subjects. According to the developed model, it is necessary to evaluate consistently the entire chain of subjects of scientometrics – published works, authors, and journals. Hence, it will produce estimates for each higher education institution.Taking into account that a number of requirements and criteria to be met by each institution of higher education are presented, the expedient task is to develop a method for converting qualitative indicators of scientific activity of institutions into quantitative ones. This can be achieved using a set of activities that underlies the method of assessing the quality of scientific work of HEIs. Having calculated the indicators of the quality of scientific activity for universities, it is possible to obtain prerequisites for the definition of similar indicators for subjects located at the lower levels of the scientific hierarchy. These include structural units of universities, published scientific works and scholars who are the authors of the published scientific works. It can be done by using the metric that is described in this study.The research observations on the assessment of the significance of higher education institutions and research units show that more often than not institutions must follow a certain template of requirements and criteria that is common to all institutions and organizations. It is obvious that such an approach should be considered inappropriate in the view that each higher education institution exists only within its category and institutions are compared as equivalent. Therefore, an urgent need is to categorize higher education institutions, which clearly outlines the boundaries to which one or another institution relies on a number of parameters. It is substantiated that the categorization of HEIs should be carried out using fuzzy logic methods, taking into account the similarity coefficients of the institutions. A sequence of actions is also identified in the study, which should be followed to ensure that the selected HEI categories have been correctly formed under a number of reporting settingsПредлагается разработать метод интегральной оценки качества научной деятельности высших учебных заведений и научно-исследовательских структурных подразделений этих высших учебных заведений. В основу метода положен комплекс разработанных метрик преобразования качественных показателей научной деятельности в количественные. Предполагается, что каждый числовой эквивалент качественного показателя отображает уровень удовлетворения некоторым критериям и требованиям, предъявляемым к соответствующим высшим учебным заведениямЗапропоновано метод інтегральної оцінки якості наукової діяльності вищих навальних закладів та науково-дослідних структурних підрозділів цих вищих навчальних закладів. В основу метода покладено комплекс розроблених метрик перетворення якісних показників наукової діяльності у кількісні. Передбачається, що кожен числовий еквівалент якісного показника відображає рівень задоволення деяким критеріям та вимогам, які пред’являються до відповідних вищих навчальних закладі

Covid-19 fear impact on Israeli and Maltese female “help” profession students

Background: The aim of this cross-sectional study was to examine the impact of COVID-19 fear on the well-being of Israeli and Maltese female “help” profession (e.g., social work and psychology) undergraduate students. This cross-national comparison includes factors of depression, anxiety, anger, loneliness, nervousness, substance use, eating behavior, burnout, and resilience. The study hypothesis is that country status, even with different social–cultural characteristics including religiosity, is not a significant factor associated with COVID-19 fear impact on select behavioral characteristics of female university students. Methods: A total of 453 female “help” profession students completed an online survey from January to July 2021. Various statistical methods of analysis including regression were used for this study. Results: The mean COVID-19 fear scores were the same among Israeli and Maltese students. Resilience was found to be higher among Israeli females; burnout was found to be higher among those from Malta. Substance use (i.e., tobacco, alcohol, cannabis, stimulants, or prescription drugs) in the last month was reported by 77.2% of the respondents. No significant differences were found for previous-month substance use based on country status. Regardless of country, respondents who reported more previous-month substance use had higher COVID-19 fear and burnout scores, as well as lower resilience. Due to COVID-19, most respondents (74.3%) reported deterioration of their psycho-emotional well-being in the last month; however, no significant differences were found based on country and religiosity statuses. Furthermore, no significant differences were found for eating behavior changes and weight increase based on country and religiosity statuses. Conclusion: Study findings showed the impact of COVID-19 fear on the well-being of Israeli and Maltese female “help” profession undergraduate students. This study examined only female students; however, additional research is needed to address male students and their experiences. Prevention and treatment intervention measures aimed to increase resilience and decrease burnout, including those that can be made available on campus, should be thought about by university administration personnel and student association leaders in consultation with mental health professionals.peer-reviewe

Establishing the precise evolutionary history of a gene improves prediction of disease-causing missense mutations

PURPOSE: Predicting the phenotypic effects of mutations has become an important application in clinical genetic diagnostics. Computational tools evaluate the behavior of the variant over evolutionary time and assume that variations seen during the course of evolution are probably benign in humans. However, current tools do not take into account orthologous/paralogous relationships. Paralogs have dramatically different roles in Mendelian diseases. For example, whereas inactivating mutations in the NPC1 gene cause the neurodegenerative disorder Niemann-Pick C, inactivating mutations in its paralog NPC1L1 are not disease-causing and, moreover, are implicated in protection from coronary heart disease. METHODS: We identified major events in NPC1 evolution and revealed and compared orthologs and paralogs of the human NPC1 gene through phylogenetic and protein sequence analyses. We predicted whether an amino acid substitution affects protein function by reducing the organism’s fitness. RESULTS: Removing the paralogs and distant homologs improved the overall performance of categorizing disease-causing and benign amino acid substitutions. CONCLUSION: The results show that a thorough evolutionary analysis followed by identification of orthologs improves the accuracy in predicting disease-causing missense mutations. We anticipate that this approach will be used as a reference in the interpretation of variants in other genetic diseases as well. Genet Med 18 10, 1029–1036

Restoration of quantum critical behavior by disorder in pressure-tuned (Mn,Fe)Si

In second-order quantum phase transitions from magnetically ordered to paramagnetic states at T = 0, tuned by pressure or chemical substitution, a quantum critical point is expected to appear with critical behavior manifesting in the slowing down of spin fluctuations in the paramagnetic state and a continuous development of the order parameter in the ordered state. Quantum criticality is discussed widely as a possible driving force for unconventional superconductivity and other exotic phenomena in correlated electron systems. In the real world, however, quantum critical points and quantum criticality are often masked by a preceding first-order transition and/or the development of competing states. Pressure tuning of the itinerant-electron helical magnet MnSi is a well-known example of the suppression of a quantum critical point due to a first-order phase transition and resulting destruction of the ordered state. Utilizing muon spin relaxation experiments, here we report that 15% Fe-substituted (Mn,Fe)Si exhibits completely different behavior with pressure tuning, including the restoration of second-order quantum critical behavior and a quantum critical point at p QPC  ~ 21–23 kbar, which coincides with the T = 0 crossing point of the extrapolated phase boundary line of pure MnSi. This result is quantitatively consistent with the recent theory of itinerant-electron ferromagnets by Sang, Belitz, and Kirkpatrick, who argued that disorder would restore a quantum critical point which is otherwise hidden by a first-order transition

Rotating Shallow Water Dynamics: Extra Invariant and the Formation of Zonal Jets

We show that rotating shallow water dynamics possesses an approximate (adiabatic-type) positive quadratic invariant, which exists not only at mid-latitudes (where its analogue in the quasigeostrophic equation has been previously investigated), but near the equator as well (where the quasigeostrophic equation is inapplicable). Deriving the extra invariant, we find "small denominators" of two kinds: (1) due to the triad resonances (as in the case of the quasigeostrophic equation) and (2) due to the equatorial limit, when the Rossby radius of deformation becomes infinite. We show that the "small denominators" of both kinds can be canceled. The presence of the extra invariant can lead to the generation of zonal jets. We find that this tendency should be especially pronounced near the equator. Similar invariant occurs in magnetically confined fusion plasmas and can lead to the emergence of zonal flows.Comment: 29 pages, 4 figure

Decorin is a novel antagonistic ligand of the Met receptor

Decorin, a member of the small leucine-rich proteoglycan gene family, impedes tumor cell growth by down-regulating the epidermal growth factor receptor. Decorin has a complex binding repertoire, thus, we predicted that decorin would modulate the bioactivity of other tyrosine kinase receptors. We discovered that decorin binds directly and with high affinity (Kd = ∼1.5 nM) to Met, the receptor for hepatocyte growth factor (HGF). Binding of decorin to Met is efficiently displaced by HGF and less efficiently by internalin B, a bacterial Met ligand. Interaction of decorin with Met induces transient receptor activation, recruitment of the E3 ubiquitin ligase c-Cbl, and rapid intracellular degradation of Met (half-life = ∼6 min). Decorin suppresses intracellular levels of β-catenin, a known downstream Met effector, and inhibits Met-mediated cell migration and growth. Thus, by antagonistically targeting multiple tyrosine kinase receptors, decorin contributes to reduction in primary tumor growth and metastastic spreading