Experimental Methods for Measuring Optical Rotatory Dispersion:Survey and Outlook

The measurement of optical rotation (OR) and optical rotatory dispersion has been finding renewed interest for some years, because of advancement in computational methods and in the performance of new experiments. Here, we shortly review the traditional and most-used experimental methods. We define and discuss the two main types of approaches in measuring OR: the intensity method and the optical null method. We report on some new results obtained by redesigning experiments based on the first approach, by adapting nonsophisticated hardware to current circular dichroism instrumentation

La vegetazione dell\u2019istituenda Riserva Naturale \u201cOasi di Lacchiarella\u201d (Parco Agricolo Sud Milano).

\uc8 stata studiata dal punto di vista fitosociologico la vegetazione della Riserva naturale Oasi di Lacchiarella. Sono state individuate 34 cenosi vegetali, ascrivibili a 12 classi fitosociologiche: Lemnetea, Potametea, Phragmiti-Magnocaricetea, Bidentetea tripartiti, Stellarietea mediae, Oryzetea sativae, Molinio- Arrhenatheretea,Galio-Urticetea, Alnetea glutinosae, Salicetea purpureae, Rhamno-Prunetea e Querco-Fagetea. Il grado di naturalit\ue0 e il valore floristico-vegetazionale \ue8 nel complesso basso, anche nelle formazioni boschive. Le cenosi si dispongono secondo un gradiente ecologico di umidit\ue0, caratterizzato da un progressivo svincolamento dalla falda. Le cenosi di piante infestanti o ruderali seguono una propria linea dinamico-evolutiva, pressoch\ue9 indipendente da quella di interramento dei corsi d\u2019acqua; entrambe comunque convergono verso le formazioni boschive

Alterations of cardiovascular complexity during acute exposure to high altitude: A multiscale entropy approach

Stays at high altitude induce alterations in cardiovascular control and are a model of specific pathological cardiovascular derangements at sea level. However, high-altitude alterations of the complex cardiovascular dynamics remain an almost unexplored issue. Therefore, our aim is to describe the altered cardiovascular complexity at high altitude with a multiscale entropy (MSE) approach. We recorded the beat-by-beat series of systolic and diastolic blood pressure and heart rate in 20 participants for 15 min twice, at sea level and after arrival at 4554 m a.s.l. We estimated Sample Entropy and MSE at scales of up to 64 beats, deriving average MSE values over the scales corresponding to the high-frequency (MSEHF) and low-frequency (MSELF) bands of heart-rate variability. We found a significant loss of complexity at heart-rate and blood-pressure scales complementary to each other, with the decrease with high altitude being concentrated at Sample Entropy and at MSEHF for heart rate and at MSELF for blood pressure. These changes can be ascribed to the acutely increased chemoreflex sensitivity in hypoxia that causes sympathetic activation and hyperventilation. Considering high altitude as a model of pathological states like heart failure, our results suggest new ways for monitoring treatments and rehabilitation protocols

Corrected Mulliken Charges for Small Molecules

A quantum mechanical correction is applied to the Mulliken atomic charges in order to fit them to the calculated dipole moment. This correction is obtained from the Charge - Charge flux - Overlap model (CCFO) for the interpretation of infrared intensities. Values of corrected Mulliken charges are calculated using different basis sets for the HF, H20, NH3, CH4, LiF, LiCI and NaCI molecules. The corrected charges are compared with atomic charges obtained from other partitioning schemes. Our results reveal that the corrected Mulliken charge shows an excellent numerical stability when the basis set becomes more extended. It also gives a better description of the charge separation in predominantly ionic molecules. Finally, the Mulliken charge seems to reflect more adequately intramolecular interactions when corrected as above

Analysis of 22 mutations within milk protein genes in Italian Friesian cattle

The bovine milk protein caseins, αS1-CN, β-CN, αS2-CN, and κ-CN are codified by four well characterized genes, named CSN1S1, CSN2, CSN1S2, and CSN3 respectively and clustered in a region of 250-kb of chromosome 6. A recent revision of milk protein nomenclature considering only protein polymorphisms indicates 8 αS1-CN, 4 αS2-CN, 12 β-CN, and 11 κ-CN variants within the genus Bos. Other mutations were found in the non-coding regions of the cluster, such as the promoter regions or the 3'UTR. Many of these polymorphisms, together with others in various genes, such as the one coding for β-lactoglobulin (LGB), show important associations with different milk quality traits. Analyzing all these polymorphisms could help clarify the role of both the casein haplotype and the other polymorphisms in milk composition and cheese-making properties, and could explain which polymorphisms are really or mostly involved. The mPCR-LDR-UA approach recently developed to test simultaneously 22 SNPs in DNA regions responsible for milk protein expression was used to type 250 Italian Friesian cattle. In perfect agreement with literature, the most frequent alleles were CSN1S1*B, CSN2*A2, CSN3*A, variant 2 of CSN1S1 promoter, and variant A of Bov-A2 element. A quite balanced frequency was observed for the LGB*A and LGB*B. No CSN2*C, CSN3*C, and CSN3*H alleles were found. The CSN1S1*C, CSN2*A3, CSN2*I alleles were detected only at the heterozygous condition and at a frequency lower than 2%. The method allowed also finding some unusual intragenic haplotype, such as the Bov-A2 element-CSN3 haplotypes A-B and B-E. As to LGB one of the four SNPs tested was always homozygous for the same mutation, as already noticed. This finding confirms that this synonymous SNP is probably a sequencing mistake or a rare mutation not decisive for the LGB typing in the Italian Friesian. Reducing cost and time for typing simultaneously many SNPs, the method will be applied to a greater number of individuals and to other breeds, aiming to find out a number of animals for each haplotype sufficient for accurate statistical analysis to give a better understanding of the significance of milk protein polymorphism

NIR-VCD, vibrational circular dichroism in the near-infrared: Experiments, theory and calculations

The first well documented experiments of Near Infrared Vibrational Circular Dichroism (NIR-VCD) were performed around 1975. We review the thirty year history of NIR-VCD, encompassing both instrumental development and theoretical/computational methods that allow interpretation of experimental spectra, harvesting useful structural information therefrom. We hope to stimulate interest in this still scarcely explored spectroscopy of chiral molecule

In silico approach for the definition of radiomirnomic signatures for breast cancer differential diagnosis

Personalized medicine relies on the integration and consideration of specific characteristics of the patient, such as tumor phenotypic and genotypic profiling. BACKGROUND: Radiogenomics aim to integrate phenotypes from tumor imaging data with genomic data to discover genetic mechanisms underlying tumor development and phenotype. METHODS: We describe a computational approach that correlates phenotype from magnetic resonance imaging (MRI) of breast cancer (BC) lesions with microRNAs (miRNAs), mRNAs, and regulatory networks, developing a radiomiRNomic map. We validated our approach to the relationships between MRI and miRNA expression data derived from BC patients. We obtained 16 radiomic features quantifying the tumor phenotype. We integrated the features with miRNAs regulating a network of pathways specific for a distinct BC subtype. RESULTS: We found six miRNAs correlated with imaging features in Luminal A (miR-1537, -205, -335, -337, -452, and -99a), seven miRNAs (miR-142, -155, -190, -190b, -1910, -3617, and -429) in HER2+, and two miRNAs (miR-135b and -365-2) in Basal subtype. We demonstrate that the combination of correlated miRNAs and imaging features have better classification power of Luminal A versus the different BC subtypes than using miRNAs or imaging alone. CONCLUSION: Our computational approach could be used to identify new radiomiRNomic profiles of multi-omics biomarkers for BC differential diagnosis and prognosis

Smooth regional estimation of low-flow indices: physiographical space based interpolation and top-kriging

Recent studies highlight that spatial interpolation techniques of point data can be effectively applied to the problem of regionalization of hydrometric information. This study compares two innovative interpolation techniques for the prediction of low-flows in ungauged basins. The first one, named Physiographical-Space Based Interpolation (PSBI), performs the spatial interpolation of the desired streamflow index (e.g., annual streamflow, low-flow index, flood quantile, etc.) in the space of catchment descriptors. The second technique, named Topological kriging or Top-kriging, predicts the variable of interest along river networks taking both the area and nested nature of catchments into account. PSBI and Top-kriging are applied for the regionalization of <i>Q</i><sub>355</sub> (i.e., a low-flow index that indicates the streamflow that is equalled or exceeded 355 days in a year, on average) over a broad geographical region in central Italy, which contains 51 gauged catchments. The two techniques are cross-validated through a leave-one-out procedure at all available gauges and applied to a subregion to produce a continuous estimation of <i>Q</i><sub>355</sub> along the river network extracted from a 90m elevation model. The results of the study show that Top-kriging and PSBI present complementary features. Top-kriging outperforms PSBI at larger river branches while PSBI outperforms Top-kriging for headwater catchments. Overall, they have comparable performances (Nash-Sutcliffe efficiencies in cross-validation of 0.89 and 0.83, respectively). Both techniques provide plausible and accurate predictions of <i>Q</i><sub>355</sub> in ungauged basins and represent promising opportunities for regionalization of low-flows