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

Reflection and transmission of waves in surface-disordered waveguides

The reflection and transmission amplitudes of waves in disordered multimode waveguides are studied by means of numerical simulations based on the invariant embedding equations. In particular, we analyze the influence of surface-type disorder on the behavior of the ensemble average and fluctuations of the reflection and transmission coefficients, reflectance, transmittance, and conductance. Our results show anomalous effects stemming from the combination of mode dispersion and rough surface scattering: For a given waveguide length, the larger the mode transverse momentum is, the more strongly is the mode scattered. These effects manifest themselves in the mode selectivity of the transmission coefficients, anomalous backscattering enhancement, and speckle pattern both in reflection and transmission, reflectance and transmittance, and also in the conductance and its universal fluctuations. It is shown that, in contrast to volume impurities, surface scattering in quasi-one-dimensional structures (waveguides) gives rise to the coexistence of the ballistic, diffusive, and localized regimes within the same sample.Comment: LaTeX (REVTeX), 12 pages with 14 EPS figures (epsf macro), minor change

Estimation of PCBs content in agricultural soils associated with long-term fertilization with organic waste

Polychlorinated biphenyl (PCB) pollution related to the use of organic waste as fertilizers in agricultural soils is a cause of major concern. In the study presented herein, PCB concentration was studied through a field trial conducted in two agricultural soils in the province of Palencia (Spain) over a 4-year period, assessing the impact of irrigation and of different types of organic waste materials. The amounts of organic waste added to the soil were calculated according to the nitrogen needs of the crop, and the concentration of PCBs was determined before and after the application of the organic waste. The resulting persistence of the total PCB content in the agricultural soils, compared with the PCB concentration in the original soils, ranged from 27% to 90%, with the lowest value corresponding to irrigated soils treated with municipal solid waste compost (MSWC) and the highest value to non-irrigated soils treated with composted sewage sludge (CSS). An estimate of the PCB content in agricultural soils after the application of organic waste materials until year 2050 was obtained, resulting in a value below 5 ng·g-1, considered a background value for soils in sites far away from potential pollution sources

Wave scattering from self-affine surfaces

Electromagnetic wave scattering from a perfectly reflecting self-affine surface is considered. Within the framework of the Kirchhoff approximation, we show that the scattering cross section can be exactly written as a function of the scattering angle via a centered symmetric Levy distribution for general roughness amplitude, Hurst exponent and wavelength of the incident wave. The amplitude of the specular peak, its width and its position are discussed as well as the power law decrease (with scattering angle) of the scattering cross section.Comment: RevTeX, 4 pages including 2 figures. Submitted Phys. Rev. Let

Cyttaria hariotii E.Fisch. as a promising source of pullulan and Mn(II)-pullulan complexes for Mn-deficiency remediation in winter cereals

Pullulan, a water-soluble polysaccharide consisting of maltotriose units used in the preparation of edible films and drug delivery, is generally produced from starch by Aureobasidium pullulans (de Bary & Löwenthal) G.Arnaud fungus. In this article, the characterisation of an alternative pullulan source - the stromata of Cyttaria hariotii E.Fisch. fungus - by elemental analysis, infrared spectroscopy and thermal analysis techniques is reported. With a view to a possible valorisation of this pullulan and its derivatives as bioactive formulations in agriculture, low-molecular-weight pullulan (<7 kDa) complexes with Mn(II), suitable for the remediation of Mn-deficiencies in winter cereal by foliar application, were synthesised and characterised by mass spectrometry

Wildlife and Antibiotic Resistance

Antibiotic resistance is a major human health problem. While health care facilities are main contributors to the emergence, evolution and spread of antibiotic resistance, other ecosystems are involved in such dissemination. Wastewater, farm animals and pets have been considered important contributors to the development of antibiotic resistance. Herein, we review the impact of wildlife in such problem. Current evidence supports that the presence of antibiotic resistance genes and/or antibiotic resistant bacteria in wild animals is a sign of anthropic pollution more than of selection of resistance. However, once antibiotic resistance is present in the wild, wildlife can contribute to its transmission across different ecosystems. Further, the finding that antibiotic resistance genes, currently causing problems at hospitals, might spread through horizontal gene transfer among the bacteria present in the microbiomes of ubiquitous animals as cockroaches, fleas or rats, supports the possibility that these organisms might be bioreactors for the horizontal transfer of antibiotic resistance genes among human pathogens. The contribution of wildlife in the spread of antibiotic resistance among different hosts and ecosystems occurs at two levels. Firstly, in the case of non-migrating animals, the transfer will take place locally; a One Health problem. Paradigmatic examples are the above mentioned animals that cohabit with humans and can be reservoirs and vehicles for antibiotic resistance dissemination. Secondly, migrating animals, such as gulls, fishes or turtles may participate in the dissemination of antibiotic resistance across different geographic areas, even between different continents, which constitutes a Global Health issue. Copyright © 2022 Laborda, Sanz-García, Ochoa-Sánchez, Gil-Gil, Hernando-Amado and Martínez

Modelling, performance analysis and design of WPAN systems

This paper covers the main issues that must be solved in order to design and analyse the performance of Wireless Personal Area Networks (WPANs) with the aid of simulation tools. We review state-of-the-art channel models to account for small- and large-scale propagation conditions in waveform- and system-level simulations. When dealing with waveform simulations, we also look at Montecarlo and importance sampling techniques that allow efficient estimation of error probabilities. Additionally, discrete channel models are introduced to efficiently link both waveform- and system-level approaches and we point out some methods to obtain the model parameters that are suitable for the wireless environment. The discussion of these techniques is complemented with two application examples that show the use of the different simulation levels for system design and performance study. With the paradigm of Bluetooth piconets we illustrate the usefulness of discrete channel models and we consider the design of an OFDM-based WPAN system to exemplify simulation from a waveform-level point of view.This work has been partially funded by European Commission (IST-2001–34157), Spanish Government (TIC2002–03498) and Madrid Community (UC3M-TEC-05–027).Publicad

Research on nonlinear and quantum optics at the photonics and quantum information group of the University of Valladolid

We outline the main research lines in Nonlinear and Quantum Optics of the Group of Photonics and Quantum Information at the University of Valladolid. These works focus on Optical Solitons, Quantum Information using Photonic Technologies and the development of new materials for Nonlinar Optics. The investigations on optical solitons cover both temporal solitons in dispersion managed fiber links and nonparaxial spatial solitons as described by the Nonlinear Helmholtz Equation. Within the Quantum Information research lines of the group, the studies address new photonic schemes for quantum computation and the multiplexing of quantum data. The investigations of the group are, to a large extent, based on intensive and parallel computations. Some associated numerical techniques for the development of the activities described are briefly sketched