Targeting SARS-CoV-2 RBD Interface: a Supervised Computational Data-Driven Approach to Identify Potential Modulators

Coronavirus disease 2019 (COVID-19) has spread out as a pandemic threat affecting over 2 million people. The infectious process initiates via binding of SARS-CoV-2 Spike (S) glycoprotein to host angiotensin-converting enzyme 2 (ACE2). The interaction is mediated by the receptor-binding domain (RBD) of S glycoprotein, promoting host receptor recognition and binding to ACE2 peptidase domain (PD), thus representing a promising target for therapeutic intervention. Herein, we present a computational study aimed at identifying small molecules potentially able to target RBD. Although targeting PPI remains a challenge in drug discovery, our investigation highlights that interaction between SARS-CoV-2 RBD and ACE2 PD might be prone to small molecule modulation, due to the hydrophilic nature of the bi-molecular recognition process and the presence of druggable hot spots. The fundamental objective is to identify, and provide to the international scientific community, hit molecules potentially suitable to enter the drug discovery process, preclinical validation and development.     

Extracting Low-Frequency Spatio-Temporal Patterns in Ambient Power System Data Using Blind Source Separation

Wide-area techniques provide a powerful tool to extract spatio-temporal patterns from high-dimensional datasets and can be used for event detection and visualization, data fusion, stability assessment, and coherency analysis. In this paper, a novel blind source separation-based approach for extracting low-frequency spatio-temporal patterns from measured ambient power system data is proposed and a spatio-temporal visualization index is also suggested. This methodology combines a nonlinear hierarchical neural network with a Blind Source Separation (BSS) technique. The neural network allows reducing noise and removing the nonlinear relations among data (preserve dynamic features of interest), while the BSS technique permits extracting spatial and temporal patterns. In addition, the proposed approach takes advantage of the latest techniques in nonlinear estimation of non-stationary time series. Finally, application examples of the proposed framework on real test cases recorded from an actual power system by Phasor Measurement Units (PMUs) are presented. The obtained results show that the temporal patterns can be used for extracting and identifying the low-frequency oscillation modes and the spatial patterns can be used for identifying modes with the most contribution in original data. Compared to other BSS approaches, the proposed method has shown to be better for the analysis of real ambient data.     

Vortex Matter in a Two-Band SQUID-Shaped Superconducting film

In the present work, we studied the magnetization, vorticity, Cooper pairs density, and the spatial distribution of the local magnetic field in a three-dimensional superconductor with a SQUID geometry (a square with a central hole connected to the outside vacuum through a very thin slit). Our investigation was carried out in both the Meissner-Ochsenfeld and the Abrikosov state solving the two-band Ginzburg-Landau equations considering a Josephson coupling between the bands. We found a non-monotonic vortex behavior and the respective generation of vortex clusters due to the Josephson coupling used between condensates.

     

GeoHbbTV: A framework for the development and evaluation of geographic interactive TV contents

Synchronizing TV contents with applications is a topic that has gained much interest during the last years. Reaching the viewers through various channels (TV, web, mobile devices, etc.) has shown to be a means for increasing the audience. Related to the above, the hybrid TV standard HbbTV (Hybrid Broadcast Broadband TV) synchronizes the broadcast of video and audio with applications that may be delivered through either the broadcast channel or a broadband network. Thus, HbbTV applications may be developed to provide contextual information for emitted TV shows and advertisements. This paper reports on the integration of the automatic generation of geographic focus of text content with interactive TV. In particular it describes a framework for the incorporation of geographic context to TV shows and its visualization through HbbTV. To achieve this, geographic named entities are first extracted from the available subtitles and next the spatial extension of those entities is used for the production of context maps. An evaluation strategy has been devised and used to test alternative prototype implementations for TV newscast in Spanish language. Finally, to go beyond the initial solution proposed, some challenges for future research are also discussed.     

Respirometric calibration and validation of a biological nitrite oxidation model including biomass growth and substrate inhibition

The modelling of the nitrification process of high-strength ammonium wastewater must be designed to consider it as a two-step reaction with substrate inhibition. Consequently, kinetic and stoichiometric parameters of both steps are required. In this work, the second step in the nitrification process was studied: a biological nitrite oxidation model was formulated, calibrated and validated using only oxygen uptake rate (OUR) measurements. The model included biomass growth and substrate inhibition. First, the biomass yield coefficient for nitrite-oxidising biomass was determined. Then, a respirometric experiment with one nitrite pulse of 500 mg N-NO₂⁻ L⁻¹ was performed to estimate the rest of the model parameters. The practical identifiability study showed that the parameters were strongly correlated. Hence, a new experimental design consisting of two consecutive pulses and a delayed third one was designed to improve the parameter identifiability. Both experimental designs were compared using contour plots of the objective function and optimal experimental design criteria for parameter estimation. It was concluded that the parameter identifiability was improved with the new experimental design. Finally, the estimated parameters were validated and the pH effect on the inhibition coefficient was evaluated.     

Optical Properties of Hybrid Organic‐Inorganic Materials and their Applications

Research on hybrid inorganic‐organic materials has experienced an explosive growth since the 1980s, with the expansion of soft inorganic chemistry based processes. Indeed, mild synthetic conditions, low processing temperatures provided by “chimie douce” and the versatility of the colloidal state allow for the mixing of the organic and inorganic components at the nanometer scale in virtually any ratio to produce the so called hybrid materials. Today a high degree of control over both composition and nanostructure of these hybrids can be achieved allowing tunable structure‐property relationships. This, in turn, makes it possible to tailor and fine‐tune many properties (mechanical, optical, electronic, thermal, chemical…) in very broad ranges, and to design specific multifunctional systems for applications. In particular, the field of “Hybrid‐Optics” has been very productive not only scientifically but also in terms of applications. Indeed, numerous optical devices based on hybrids are already in, or very close, to the market. This review describes most of the recent advances performed in this field. Emphasis will be given to luminescent, photochromic, NLO and plasmonic properties. As an outlook we show that the controlled coupling between plasmonics and luminescence is opening a land of opportunities in the field of “Hybrid‐Optics”.     

Relaxing the maximum dc input amplitude vs. consumption trade‐off in differential‐input band‐pass biquad filters

This paper shows that an important part of the power consumption of a biquad band‐pass filter is associated with the feedback loop that fixes the high‐pass frequency and blocks the direct current (dc) input signals. The dc input amplitude that can be blocked is related to the maximum output current that one of the transconductors can provide, hence impacting on the required consumption through this effect. Then, a technique that efficiently blocks the dc input signal and fixes the high‐pass frequency is introduced and analyzed in depth. Moreover, an architecture for ultra‐low‐power differential‐input biquads is fully presented. The proposed architecture enables lowering the power consumption or blocking higher levels of dc input without jeopardizing the power consumption. Results show that the proposed architecture, compared with a traditional one, presents a 30% reduction in power consumption and more than doubles the dc input that can be blocked. Copyright © 2016 John Wiley & Sons, Ltd.