Method for Calculating the Shape of Rolls for Helical Rolling

The paper is devoted to solving the problem of determining the shape of the rolls of helical rolling mills, depending on the specified profile of the deformation zone. A universal calculation method has been proposed, thanks to which it is possible to determine the shape of the working surface of a roll for all types of helical rolling mills (with mushroom-shaped, cup-shaped, barrel-shaped and disc rolls), any relative arrangement of the rolling axis and rolls axes, and various locations of the deformation zone on the rolling axis. The proposed method is implemented as a standalone exe-application with a simple intuitive interface. The application allows you to output the calculation results into txt-files, which can then be imported into CAD systems to create 3D roll models.

Plasmonic Circular Dichroism in Chiral Gold Nanowire Dimers

We report a computational study at the time-dependent density functional theory (TDDFT) level of the chiro-optical spectra of chiral gold nanowires coupled in dimers. Our goal is to explore whether it is possible to overcome destructive interference in single nanowires that damp chiral response in these systems and to achieve intense plasmonic circular dichroism (CD) through a coupling between the nanostructures. We predict a huge enhancement of circular dichroism at the plasmon resonance when two chiral nanowires are intimately coupled in an achiral relative arrangement. Such an effect is even more pronounced when two chiral nanowires are coupled in a chiral relative arrangement. Individual component maps of rotator strength, partial contributions according to the magnetic dipole component, and induced densities allow us to fully rationalize these findings, thus opening the way to the field of plasmonic CD and its rational design.

Postural Analysis of Male Football Athletes from Different Age Levels of Training

Introduction: The definition of body posture involves a relative arrangement of body parts. Football is the most popular sport in the world with an injury rate of 4.47 injuries per 1000 hours of play/training per athlete. Photogrammetry is a valid and reproductive method for evaluating postural differences with quantitative and accurate results. The aim of this study is to present a postural analysis of children and young football players, using photogrammetry. Method: The sample consisted of 263 athletes (ages between 4 and 18 years) where, through the photographic register and use of SAPO® software the main postural deviations of the children were calculated and subsequently analyzed descriptively in the IBM SPSS software. Results: The results obtained show deviations in point A1 - alignment of the acromion (21.4% to 50% of athletes on the right (R) and 16.7% to 40.5% of athletes on the left (L); A2 - alignment of the anterosuperior iliac spine (42.9% of athletes to (R) and 14.3% to 64.9% to the left (L); A3 alignment of tibia tuberosities (27.9% to 55% of athletes (R), 27% to 48.5% of athletes (L); A4 and A5 – angle Q (R and L) (50% to 91% of athletes with tendency to knee varus); A6 – horizontal alignment of the pelvis (tendency to hyperlordosis of 28% for juveniles with an average deviation of -15.4° ± 7.7). Conclusion: The postural analysis of the athletes allows a better knowledge about the most frequent deviations that, over time, can become painful, being important an intervention and specific planning at this level, trying to prevent future injuries.

Unconventional conservation reveals structure-function relationships in the synaptonemal complex

Functional requirements constrain protein evolution, commonly manifesting in conserved primary amino acid sequence. Here, we extend this idea to secondary structural features by tracking their conservation in essential meiotic proteins with highly diverged sequences. The synaptonemal complex (SC) aligns parental chromosome pairs and regulates exchanges between them. In electron micrographs of meiocytes from all eukaryotic clades, the SC appears as a ~100 nm-wide ladder-like structure with regular striations. Despite the conserved ultrastructure and functions, the proteins that make up the SC are highly divergent in sequence. Here we found that, within the Caenorhabditis genus, SC proteins are significantly more diverged than other proteins. However, SC proteins have highly conserved protein length and coiled-coil domain structure. The same unconventional conservation signature holds true for SC proteins in Drosophila and mammals, suggesting it could be a universal feature of SC proteins. We used this evolutionary signature to identify a novel SC protein in the nematode Pristionchus pacificus, Ppa-SYP-1, which has no significant homology to any protein outside of Pristionchus. Our work suggests that the length and relative arrangement of coiled-coils play a key role in the structure and function of the SC. Furthermore, our analysis implies that expanding sequence analysis beyond measures of per-site identity or similarity can enhance our understanding of protein evolution and function.

Incomplete Data Sets in the Model Free Analysis of Experimental Residual Dipolar Couplings in Small Organic Compounds

Residual dipolar couplings (RDCs) contain information on the relative arrangement and dynamics of internuclear spin vectors in chemical compounds. The recently introduced software TITANIA implements the MFA and extracts structure and dynamics parameters directly from experimental RDCs to facilitate <i>de novo</i> structure refinement for small organic compounds. Herein, we focus on the challenges faced with experimentally inaccessible data often encountered for small organic compounds leading to voids in the RDC matrix and the concomitant effects on the structure refinement. It is shown that RDC data sets obtained experimentally from currently available alignment media and measurement methods are of sufficient quality to allow relative configuration determination even when the relative configuration of the analyte is completely unknown.<br>

Incomplete Data Sets in the Model Free Analysis of Experimental Residual Dipolar Couplings in Small Organic Compounds

Residual dipolar couplings (RDCs) contain information on the relative arrangement and dynamics of internuclear spin vectors in chemical compounds. The recently introduced software TITANIA implements the MFA and extracts structure and dynamics parameters directly from experimental RDCs to facilitate <i>de novo</i> structure refinement for small organic compounds. Herein, we focus on the challenges faced with experimentally inaccessible data often encountered for small organic compounds leading to voids in the RDC matrix and the concomitant effects on the structure refinement. It is shown that RDC data sets obtained experimentally from currently available alignment media and measurement methods are of sufficient quality to allow relative configuration determination even when the relative configuration of the analyte is completely unknown.<br>

Model Free Analysis of Experimental Residual Dipolar Couplings in Small Organic Compounds

Residual dipolar couplings (RDCs) contain information on the relative arrangement and dynamics of internuclear spin vectors in chemical compounds. Classically, RDC data is analyzed by fitting to structure models, while...

The role of secondary interactions on the preferred conformers of the fenchone–ethanol complex

Three conformers of the complex formed between fenchone, a natural common odorant, and ethanol, a mimic of serine's side chain, have been identified using high resolution rotational spectroscopy. All conformers show a main O⋯H–O hydrogen bond and C–H⋯O secondary weak interactions, which drive the relative arrangement of the two moieties.