Influence of conventional hydrogen bonds in the intercalation of phenanthroline derivatives with DNA: the important role of the sugar and phosphate backbone

The influence of hydrogen bonds in model intercalated systems between guanine-cytosine and adenine-thymine DNA base pairs (bps) was analyzed with the popular intercalator 1, 10-phenanthroline (phen) and derivatives obtained by substitution with -OH and -NH2 groups in positions 4 and 7. Semiempirical and Density Functional Theory (DFT) methods were used both including dispersion effects: PM6-DH2, M06-2X and B3LYP-D3 along with the recently developed near linear-scaling coupled cluster method DLPNO-CCSD(T) for benchmark calculations. Our results given by QTAIM and non-covalent interaction analysis confirmed the existence of hydrogen bonds created by -OH and -NH2. The trends in the energy decomposition analysis for the interaction energy, ¿Eint, showed that the ¿Eelstat contributions are equal or even a little bit higher than the values for ¿Edisp. Such important ¿Eelstat attractive contribution comes mainly from the conventional hydrogen bonds formed by -OH and -NH2 functional groups with DNA not only with bps but specially with the sugar and phosphate backbone. This behavior is very different from that of phen and other classical intercalators that cannot form conventional hydrogen bonds, where the ¿Edisp is the most important attractive contribution to the ¿Eint. The inclusion of explicit water molecules in molecular dynamics simulations showed, as a general trend, that the hydrogen bonds with the bps disappear during the simulations but those with the sugar and phosphate backbone remain in time, which highlights the important role of the sugar and phosphate backbone in the stabilization of these systems

Air conditioning in the region of Madrid, Spain: an approach to electricity consumption, economics and CO₂emissions

An understanding of electricity consumption due to residential air conditioning (AC) may improve production and environmental impact strategy design. This article reports on a study of peak and seasonal electricity consumption for residential air conditioning in the region of Madrid, Spain. Consumption was assessed by simulating the operation of AC units at the outdoor summer temperature characteristics of central Spain. AC unit performance when operating under part load conditions in keeping with weather conditions was also studied to find cooling demand and energy efficiency. Like wise final electricity consumption was computed and used to calculate energy costs and greenhouse gas emissions (GHGs). Cooling demand, when family holidays outside the region were factored into the calculations, came to 1.46x10⁹ kWh. Associated seasonal electricity demand was 617x10⁶ kWh and seasonal performance of AC units around 2.4. Electricity consumption in the whole region was observed to peak on 30 June 2008 at 5.44x10⁶ kW, being the load attributable to residential AC 1.79x10⁶ kW, resulting about 33% of the total peak consumption. The seasonal cost per household was about €156 and the total equivalent warming impact was 572x10³t CO₂. The method proposed can be adapted for use in other regionsThis study was funded by the Spanish Ministry of Science and Innovation under Projects INVISO, sub-project SP3 “Sustainable power generation in housing” and ENE2010-20650-C02-01. Author A. Gonzalez-Gil is grateful to the Spanish National Research Council (CSIC) for its support while he worked toward his PhD. The authors also wish to thank J. Cabetas from Iberdrola de Distribución Eléctrica S.A.U. for the information furnishedPublicad

Effects of hydrogen and primary air in a commercial partially-premixed atmospheric gas burner by means of optical and supervised machine learning techniques

In order to ascertain the effects of the hydrogen addition and the primary air-fuel ratio on burner performance and emissions, we conduct tests on a commercial atmospheric gas burner using pure methane and a blend of hydrogen/methane. Relevant statistical image features are extracted from a UV–VIS camera equipped with narrow-band optical filters. Radical image results agrees with spectrometric data, showing the relevance of the OH* intensity radiation coming from the outer non-premixed zone. The double-cone flame structure is evident, showing a growing secondary non-premixed cone as the primary air-fuel ratio is decreased. In addition, the direct relationship found between flame radical imaging features and NOx emissions has been used to develop a predictive model by integrating classification techniques and neural networks. The research confirms UV–VIS chemiluminescence imaging techniques as powerful tools aimed at combustion monitoring, with huge prospects of being integrated within advanced emission control techniques for commercial burners

Polarized laser light scattering applied to surface morphology characterization of epitaxial III–V semiconductor layers

11 pages.-- PACS: 68.35.Bs; 81.05.Ea; 81.15.Hi; 78.35.+c; 78.66.FdIn this paper, we analyze typical morphologies of epitaxial III–V semiconductor layers by using a polarized laser light scattering technique. Crosshatched topographies, which are developed during heteroepitaxial growth, are studied. A sample with an intentionally high density of oval defects is also explored to establish how the laser light scattering pattern is affected by the presence of these defects, which are unavoidable in the epitaxial layers grown by molecular beam epitaxy. The former topographies produce a scattered light pattern that is highly anisotropic, with the intensity concentrated along two preferential directions; the latter defects give rise to a fairly isotropic pattern. Employing a perturbation-theoretical model, whose applicability and consistency are explicitly demonstrated by our results, the surface power spectral density is retrieved from the angle-resolved light scattering experimental data. For the samples exhibiting crosshatched topography, the scattering measurements provide information that allows us to model the roughness of the surface in terms of two quasi-one-dimensional, anisotropic components, and one two-dimensional, isotropic, long-range background. The root mean square heights and the typical lateral distances between ridges are obtained in quantitative agreement with the values extracted from the atomic force microscopy measurements. For the sample presenting oval defects, we consider their contribution to the surface power spectral density by means of a simple model of randomly distributed particles on a surface, and we compare the resulting power spectral density with typical behavior found in the literature for good-morphology GaAs layers. With the help of the ex situ information thus obtained, we also discuss the implementation of the light scattering technique for in situ monitoring during epitaxial growth.The authors wish to acknowledge the Spanish CICYT for financial support under Project No. TIC96-1020-C02. M.U.G. thanks the Consejería de Educación y Cultura de la Comunidad de Madrid for financial support. J.A.S.-G. acknowledges financial support from the Spanish DGESIC Grant No. PB97-1221.Spanish CICYTConsejería de Educación y Cultura de la Comunidad de MadridPeer reviewe

Atazanavir-Based Therapy Is Associated with Higher Hepatitis C Viral Load in HIV Type 1-Infected Subjects with Untreated Hepatitis C

Comunicación cortaWe assessed the relationship between atazanavir (ATV)-based antiretroviral treatment (ART) and plasma hepatitis C virus (HCV) viral load in a population of HIV/HCV-coinfected patients. HIV/HCV-coinfected patients who received ART based on a protease inhibitor (PI) or nonnucleoside reverse transcriptase inhibitor (NNRTI) were included. Patients were stratified by ART drug [ATV/rtv, lopinavir (LPV/rtv), efavirenz (EFV), nevirapine (NVP), and other PIs], HCV genotype (1/4 and 2/3), and IL28B genotype (CC and non-CC). The Kruskal-Wallis test and chi-squared test were used to compare continuous and categorical variables, respectively. Multivariate analysis consisted of a stepwise linear regression analysis. Six hundred and forty-nine HIV/HCV-coinfected patients were included. HCV genotype 1/4 patients who received ATV had higher HCV RNA levels [6.57 (5.9-6.8) log IU/ml] than those who received LPV [6.1 (5.5-6.5) log IU/ml], EFV [6.1 (5.6-6.4) log IU/ml], NVP [5.8 (5.5-5.9) log IU/ml], or other PIs [6.1 (5.7-6.4) log IU/ml] (p=0.014). This association held for the IL28B genotype (CC versus non-CC). The association was not found in patients carrying HCV genotypes 2/3. The linear regression model identified the IL28B genotype and ATV use as independent factors associated with HCV RNA levels. ATV-based therapy may be associated with a higher HCV RNA viral load in HIV/HCV-coinfected patients

Air quality in London: evidence of persistence, seasonality and trends.

The poor air quality in the London metropolis has sparked our interest in studying the time series dynamics of air pollutants in the city. The dataset consists of roadside and background air quality for seven standard pollutants: nitric oxide (NO), nitrogen dioxide (NO2), oxides of nitrogen (NOx), ozone (O3), particulate matter (PM10 and PM2.5) and sulphur dioxide (SO2), using fractional integration to investigate issues such as persistence, seasonality and time trends in the data. Though we notice a large degree of heterogeneity across pollutants and a persistent behaviour based on a long memory pattern is observed practically in all cases. Seasonality and decreasing linear trends are also found in some cases. The findings in the paper may serve as a guide to air pollution management and European Union (EU) policymakers.pre-print455 K

Effectiveness of a video-feedback and questioning programme to develop cognitive expertise in sport

The importance within sport expertise of cognitive factors has been emphasised in many research studies. Adaptations that take place in athletes’ long-term memories are going to condition their decision-making and performance, and training programmes must be developed that improve these adaptations. In our study, we provide a tactical-cognitive training programme based on video-feedback and questioning in order to improve tactical knowledge in tennis players and verify its effect when transferred to athletes’ decision-making. 11 intermediate tennis players participated in this study (12.960.7 years old), distributed into two groups (experimental, n = 5; control, n = 6). Tactical knowledge was measured by problem representation and strategy planning with a verbal protocol. Decision-making was measured by a systematic observation instrument. Results confirm the effectiveness of a combination of video-feedback and questioning on cognitive expertise, developing adaptations in long-term memory that produce an improvement in the quality of tactical knowledge (content, sophistication and structure). This, in turn, is transferred to the athletes’ decision-making capacity, leading to a higher percentage of successful decisions made during game play. Finally, we emphasise the need to develop effective programmes to develop cognitive expertise and improve athletes’ performance, and include it in athletes’ formative stages

Fractional persistence in income poverty in Africa.

This paper examines income poverty in Africa by looking at the time series properties of the series corresponding to the household consumer expenditures in 53 African countries. Using fractional integration the results indicate that the series are highly persistent, displaying orders of integration in the interval (0, 1) in some countries or values equal to or higher than 1 in some others. The main implication of the empirical findings is that long term policies aimed at addressing income poverty in the continent such as the policies on expansion of infrastructure and social amenities will have have long-lasting effects on poverty reduction.pre-print986 K