Simulations of the infrared, Raman, and 2D-IR photon echo spectra of water in nanoscale silica pores

Vibrational spectroscopy is frequently used to characterize nanoconfined liquids and probe the effect of the confining framework on the liquid structure and dynamics relative to the corresponding bulk fluid. However, it is still unclear what molecular-level information can be obtained from such measurements. In this paper, we address this question by using molecular dynamics (MD) simulations to reproduce the linear infrared (IR), Raman, and two-dimensional IR (2D-IR) photon echo spectra for water confined within hydrophilic (hydroxyl-terminated) silica mesopores. To simplify the spectra the OH stretching region of isotopically dilute HOD in D2O is considered. An empirical mapping approach is used to obtain the OH vibrational frequencies, transition dipoles, and transition polarizabilities from the MD simulations. The simulated linear IR and Raman spectra are in good general agreement with measured spectra of water in mesoporous silica reported in the literature. The key effect of confinement on the water spectrum is a vibrational blueshift for OH groups that are closest to the pore interface. The blueshift can be attributed to the weaker hydrogen bonds (H-bonds) formed between the OH groups and silica oxygen acceptors. Non-Condon effects greatly diminish the contribution of these OH moieties to the linear IR spectrum, but these weaker H-bonds are readily apparent in the Raman spectrum. The 2D-IR spectra have not yet been measured and thus the present results represent a prediction. The simulated spectra indicates that it should be possible to probe the slower spectral diffusion of confined water compared to the bulk liquid by analysis of the 2D-IR spectra

Seed coating with environmentally acceptable polymers as an alternative to fungicide treatment of corn and soybeans

In the United States alone, more than fifty-five million acres of crop land are planted annually with corn seed that has been treated with Captan® (Mercaptan, a powder fungicide). This means that more that 1,230,000 pounds of Captan® are applied to the soil each year

The Potential of Systems Biology to Discover Antibacterial Mechanisms of Plant Phenolics

Drug resistance of bacterial pathogens is a growing problem that can be addressed through the discovery of compounds with novel mechanisms of antibacterial activity. Natural products, including plant phenolic compounds, are one source of diverse chemical structures that could inhibit bacteria through novel mechanisms. However, evaluating novel antibacterial mechanisms of action can be difficult and is uncommon in assessments of plant phenolic compounds. With systems biology approaches, though, antibacterial mechanisms can be assessed without the bias of target-directed bioassays to enable the discovery of novel mechanism(s) of action against drug resistant microorganisms. This review article summarizes the current knowledge of antibacterial mechanisms of action of plant phenolic compounds and discusses relevant methodology

Cabozantinib in hepatocellular carcinoma: results of a phase 2 placebo-controlled randomized discontinuation study.

BackgroundCabozantinib, an orally bioavailable inhibitor of tyrosine kinases including MET, AXL, and VEGF receptors, was assessed in patients with hepatocellular carcinoma (HCC) as part of a phase 2 randomized discontinuation trial with nine tumor-type cohorts.Patients and methodsEligible patients had Child-Pugh A liver function and ≤1 prior systemic anticancer regimen, completed ≥4 weeks before study entry. The cabozantinib starting dose was 100 mg daily. After an initial 12-week cabozantinib treatment period, patients with stable disease (SD) per Response Evaluation Criteria in Solid Tumors (RECIST) version 1.0 were randomized to cabozantinib or placebo. The primary endpoint of the lead-in stage was objective response rate (ORR) at week 12, and the primary endpoint of the randomized stage was progression-free survival (PFS).ResultsAmong the 41 HCC patients enrolled, the week 12 ORR was 5%, with 2 patients achieving a confirmed partial response (PR). The week 12 disease control rate (PR or SD) was 66% (Asian subgroup: 73%). Of patients with ≥1 post-baseline scan, 78% had tumor regression, with no apparent relationship to prior sorafenib therapy. Alpha-fetoprotein (AFP) response (>50% reduction from baseline) occurred in 9 of the 26 (35%) patients with elevated baseline AFP and ≥1 post-baseline measurement. Twenty-two patients with SD at week 12 were randomized. Median PFS after randomization was 2.5 months with cabozantinib and 1.4 months with placebo, although this difference was not statistically significant. Median PFS and overall survival from Day 1 in all patients were 5.2 and 11.5 months, respectively. The most common grade 3/4 adverse events, regardless of attribution, were diarrhea (20%), hand-foot syndrome (15%), and thrombocytopenia (15%). Dose reductions were utilized in 59% of patients.ConclusionsCabozantinib has clinical activity in HCC patients, including objective tumor responses, disease stabilization, and reductions in AFP. Adverse events were managed with dose reductions.Trial registration numberNCT00940225

Statistical tools for transgene copy number estimation based on real-time PCR

Background As compared with traditional transgene copy number detection technologies such as Southern blot analysis, real-time PCR provides a fast, inexpensive and high-throughput alternative. However, the real-time PCR based transgene copy number estimation tends to be ambiguous and subjective stemming from the lack of proper statistical analysis and data quality control to render a reliable estimation of copy number with a prediction value. Despite the recent progresses in statistical analysis of real-time PCR, few publications have integrated these advancements in real-time PCR based transgene copy number determination. Results Three experimental designs and four data quality control integrated statistical models are presented. For the first method, external calibration curves are established for the transgene based on serially-diluted templates. The Ct number from a control transgenic event and putative transgenic event are compared to derive the transgene copy number or zygosity estimation. Simple linear regression and two group T-test procedures were combined to model the data from this design. For the second experimental design, standard curves were generated for both an internal reference gene and the transgene, and the copy number of transgene was compared with that of internal reference gene. Multiple regression models and ANOVA models can be employed to analyze the data and perform quality control for this approach. In the third experimental design, transgene copy number is compared with reference gene without a standard curve, but rather, is based directly on fluorescence data. Two different multiple regression models were proposed to analyze the data based on two different approaches of amplification efficiency integration. Our results highlight the importance of proper statistical treatment and quality control integration in real-time PCR-based transgene copy number determination. Conclusion These statistical methods allow the real-time PCR-based transgene copy number estimation to be more reliable and precise with a proper statistical estimation. Proper confidence intervals are necessary for unambiguous prediction of trangene copy number. The four different statistical methods are compared for their advantages and disadvantages. Moreover, the statistical methods can also be applied for other real-time PCR-based quantification assays including transfection efficiency analysis and pathogen quantification

Emerging Strategies for Healthy Urban Governance

Urban health promotion is not simply a matter of the right interventions, or even the necessary resources. Urban (and indeed global) health depends to an important extent on governance, the institutions and processes through which societies manage the course of events. This paper describes the concept of governance, distinguishing between reforms aimed at improving how government works and innovations that more fundamentally reinvent governance by developing new institutions and processes of local stakeholder control. The paper highlights strategies urban governors can use to maximize their influence on the national and international decisions that structure urban life. It concludes with some observations on the limitations of local governance strategies and the importance of establishing a “virtuous circuit” of governance through which urban dwellers play a greater role in the formation and implementation of policy at the national and global levels

Hot dense capsule implosion cores produced by z-pinch dynamic hohlraum radiation

Hot dense capsule implosions driven by z-pinch x-rays have been measured for the first time. A ~220 eV dynamic hohlraum imploded 1.7-2.1 mm diameter gas-filled CH capsules which absorbed up to ~20 kJ of x-rays. Argon tracer atom spectra were used to measure the Te~ 1keV electron temperature and the ne ~ 1-4 x10^23 cm-3 electron density. Spectra from multiple directions provide core symmetry estimates. Computer simulations agree well with the peak compression values of Te, ne, and symmetry, indicating reasonable understanding of the hohlraum and implosion physics.Comment: submitted to Phys. Rev. Let

Comparative analysis between condom use clusters and risk behaviours among portuguese university students

The research on condom use has been focused on high-risk individuals, paying less attention to those who have moderate risk or safe sexual conducts. In order to design accurate interventions, potential differences among the condom use behavior groups must be considered. The goal was to assess possible differences in individuals presenting different types of risk behavior. 140 heterosexual university students answered a self-reported questionnaire about their sexual history, condom use habits, sexual self-esteem, sexual satisfaction, sexual control, attitudes towards condoms, self-efficacy to condom use, and emotions and feelings during sexual intercourse. A cluster analysis was conducted using the results about condom use and risk behaviors. Three groups with different risk levels emerged, presenting differences over sexual self-efficacy, attitudes towards condoms, socio-demographic variables, and sexual history. The results suggest the condom use inconsistency is highly associated with other risk behaviors but the contrary does not necessarily happens. Condom use consistent users also presented risk behaviors as smoking and drinking. The group differences suggest the risks were more affected by the combination of lack of skills with a negative attitude toward condoms than by contextual or personal variables. These differences sustain the need of an intervention adjusted to the individual's risk levels, since they differ on skills and beliefs that may hinder or promote the adoption of health behaviors.Foundation for Science and Technology/Fundacao para a Ciencia e Tecnologia (Portugal)info:eu-repo/semantics/publishedVersio

Temperature-dependent Inhibition of Hypocotyl Elongation in Some Soybean Cultivars: I. Localization of Ethylene Evolution and Role of Cotyledons 1 Downloaded from

Apical 2-cm hypocotyl segments from seedlings of a "short-hypocotyl" cultivar Amsoy 71, like whole seedlings, evolve about twice as much ethylene at 25°C as at 30°C. Segments consisting of two cotyledons and an attached epicotyl evolve ethylene at low rates at both 25°C and 30°C. Hypocotyl segments from seedlings of Cutler 71 also show enhanced ethylene evolution at 25°C. Hypocotyl segments from Corsoy, a "longhypocotyl" cultivar, however, evolve ethylene at low rates at both 25°C and 30°C. Wounding of Amsoy 71 hypocotyl segments does not increase their ethylene evolution. Ethylene evolution at 25°C is reduced and the short-hypocotyl phenomenon is reversed by partial (50%) removal of Amsoy 71 cotyledons at planting time. Key words: Cotyledons -Ethylene -Hypocotyl elongation -Temperature sensitivity. Certain soybean cultivars exhibit poor emergence when planted at a depth of 10 cm and grown at 25°C. The poor emergence is a consequence of reduced hypocotyl elongation (Burris and Fehr 1971 Abbreviations: H, apical 2-cm hypocotyl segment; HW, wounded hypocotyl segment; C + E, cotyledons+ epicotyl; C + E+H, cotyledons+epicotyl + hypocotyl segment left attached to each other; pt, plant part; PVC, polyvinyl chloride; SD, standard deviation