DNA and its counterions: A molecular dynamics study

The behaviour of mobile counterions, Na+ and K+, was analysed around a B-DNA double helix with the sequence CCATGCGCTGAC in aqueous solution during two 50 ns long molecular dynamics trajectories. The movement of both monovalent ions remains diffusive in the presence of DNA. Ions sample the complete space available during the simulation time, although individual ions sample only about one-third of the simulation box. Ions preferentially sample electronegative sites around DNA, but direct binding to DNA bases remains a rather rare event, with highest site occupancy values of <13%. The location of direct binding sites depends greatly on the nature of the counterion. While Na+ binding in both grooves is strongly sequence-dependent with the preferred binding site in the minor groove, K+ mainly visits the major groove and binds close to the centre of the oligomer. The electrostatic potential of an average DNA structure therefore cannot account for the ability of a site to bind a given cation; other factors must also play a role. An extensive analysis of the influence of counterions on DNA conformation showed no evidence of minor groove narrowing upon ion binding. A significant difference between the conformations of the double helix in the different simulations can be attributed to extensive (/ transitions in the phosphate backbone during the simulation with Na+. These transitions, with lifetimes over tens of nanoseconds, however, appear to be correlated with ion binding to phosphates. The ion-specific conformational properties of DNA, hitherto largely overlooked, may play an important role in DNA recognition and binding

Grading the intensity of nondental orofacial pain: Identification of cutoff points for mild, moderate, and severe pain

Background: When assessing pain in clinical practice, clinicians often label pain as mild, moderate, and severe. However, these categories are not distinctly defined, and are often used arbitrarily. Instruments for pain assessment use more sophisticated scales, such as a 0–10 numerical rating scale, and apart from pain intensity assess pain-related interference and disability. The aim of the study was to identify cutoff points for mild, moderate, and severe nondental orofacial pain using a numerical rating scale, a pain-related interference scale, and a disability measurement. Materials and methods: A total of 245 patients referred to the Facial Pain Unit in London were included in the study. Intensity and pain-related interference were assessed by the Brief Pain Inventory. Pain-related disability was assessed by the Chronic Graded Pain Scale. Average pain intensity (0–10) was classified into nine schemes with varying cutoff points of mild, moderate, and severe pain. The scheme with the most significant intergroup difference, expressed by multivariate analysis of variance, provided the cutoffs between mild, moderate, and severe pain. Results: The combination that showed the greatest intergroup differences for all patients was scheme 47 (mild 1–4, moderate 5–7, severe 8–10). The same combination provided the greatest intergroup differences in subgroups of patients with temporomandibular disorder and chronic idiopathic facial pain, respectively. Among the trigeminal neuralgia patients alone, the combination with the highest intergroup differences was scheme 48 (mild 1–4, moderate 5–8, severe 9–10). Conclusion: The cutoff points established in this study can discriminate in pain intensity categories reasonably well, and showed a significant difference in most of the outcome measures used

Wychowanie obywatelskie w percepcji katolickiej doktryny wychowawczej Drugiej Rzeczypospolitej prezentowane na łamach „Miesięcznika Katechetycznego i Wychowawczego” (1918–1939)

Zamierzeniem niniejszego opracowania jest próba zaprezentowania, w jakich kategoriach i wymiarach teoretycy i praktycy wychowania katolickiego dwudziestolecia międzywojennego postrzegali wychowanie obywatelskie. Ograniczono się przy tym do charakterystyki ich stanowiska przedstawionego na łamach „Miesięcznika Katechetycznego i Wychowawczego”, uznawanego współcześnie za główne czasopismo pedagogiki katolickiej tamtego okresu.Udostępnienie publikacji Wydawnictwa Uniwersytetu Łódzkiego finansowane w ramach projektu „Doskonałość naukowa kluczem do doskonałości kształcenia”. Projekt realizowany jest ze środków Europejskiego Funduszu Społecznego w ramach Programu Operacyjnego Wiedza Edukacja Rozwój; nr umowy: POWER.03.05.00-00-Z092/17-00

Nonstoichiometry in TiO

This paper treats a problem of nonstoichiometry in TiO2−y thin films deposited by reactive sputtering at controlled sputtering rates. Ion beam techniques, Rutherford backscattering (RBS), and nuclear reaction analysis (NRA) along with X-ray photoelectron spectroscopy have been applied to determine a deviation from stoichiometry y in the bulk and at the surface of TiO2−y layers. The critical review of these experimental methods is given. Defect structure responsible for the electrical resistivity of rutile TiO2 is discussed

The jump of the Milnor number of quasihomogeneous singularities for linear deformations

The jump of the Milnor number of an isolated singularity $f_0$ is the minimal non-zero difference between the Milnor numbers of $f_0$ and one of its deformations $f_s$. We determinate the jump of quasihomogeneous singularities in the class of linear deformations

Towards carbon dioxide utilisation: dense phase carbon dioxide and its mixtures with ionic liquids

Compressed carbon dioxide, either by itself or in combination with an ionic liquid, can serve as a promising reaction/separation medium for many potential applications. This work addresses the subject of solubility of carbon dioxide in relatively new, or less explored, families of ionic liquids, and its influence on particular properties, i.e. volume expansion or melting point depression. For the purpose of measuring carbon dioxide solubility at high pressures, a new, especially designed apparatus, was custom-built and its detailed description is provided here. The application of carbon dioxide as a solvent for a process and subsequent separation of product is discussed, giving a perfect example of the currently developing field of carbon dioxide utilisation. Ionic liquids based on tris(pentafluoroethyl)trifluorophosphate and tetracyanoborate anions coupled to 1-alkyl-3-methylimidazoilum cations presented one of the greatest capacities for carbon dioxide capture by physisorption mechanism among ionic liquids investigated in the literature. Exceptional volume expansions of the liquid phase upon carbon dioxide dissolution, reaching values of approximately 55 and 60 % for ionic liquids bearing fluoroalkylphosphate or tetracyanoborate anion, respectively, have been found. Results seem to confirm that the high carbon dioxide solubility is a consequence of the weak coordination between anion and cation, which allows for easy creation of cavities and more CO2 molecule accommodation. Although still much smaller than commonly observed for mixtures of carbon dioxide and organic solvents, this notably high volume expansion of IL-CO2 systems validates the free volume effect and the interspace filling mechanism of dissolution. The solubility of carbon dioxide in ammonium-based ionic liquids, which display abnormally high carbon dioxide-induced melting point depressions was carried out. These solubilities do not show any positive correlation with previously measured melting temperature depressions. Finally, a successful example of an application of carbon dioxide as both reaction and extraction medium in the process of C-H insertion of diazoacetamides is given. The process produces the expected lactam in yields over 97 %. Recycling experiments proves that carbon dioxide is capable of selectively extracting the product, leaving the catalyst behind for its reutilisation

Z dziejów polskiego świeckiego ruchu śpiewaczego w Wielkim Księstwie Poznańskim w latach 1870 - 1892 [The history of the Polish secular singing movement in the Great Duchy ofPoznan 1870-1892], in: Muzyka Nr. 2, 1979, S. 95-112 [Zusammenfassung]

Following the article on church choires in Greater Poland the author publishes another work on secular choral ensembles in the Great Duchy of Poznan (at that time occupied by Prussia). The article brings comprehensive information on the development of secular choirs, the changing number of their members, the character of their activities, the repertoire