Glazing daylighting performance and Trombe wall thermal performance of a modular façade system in four different Portuguese cities

This paper reports on a new façade system that uses passive solutions in the search for energy efficiency. The differentials are the versatility and flexibility of the modules, which are important advantages of the system. The thermal performance of Trombe walls and glazings and the daylighting performance of glazing were the key aspects analyzed in the results. Computational simulations were accomplished for the thermal performance of different arrangements of the modules with DesignBuilder software. The glazing daylighting performance was studied by means of Ecotect and Desktop Radiance programs and compared with the transmittance curves of glazings. Occupancy profile and internal gains were fixed according to the Portuguese reality for both studies. The main characteristics considered in this research were the use of two double glazings, four different climates in Portugal and one and two Trombe walls in the façade. The results show an important reduction in the energy consumption with the use of Trombe walls and double self-cleaning glazing in the façade, which also presented better daylighting performance.Author Helenice M Sacht benefited from a scholarship granted by Erasmus Mundus ISAC - Improving Skills Across Continents to perform her research work at University of Minho, from which resulted this article

Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors

We report the results of the COVID Moonshot, a fully open-science, crowdsourced, and structure-enabled drug discovery campaign targeting the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) main protease. We discovered a noncovalent, nonpeptidic inhibitor scaffold with lead-like properties that is differentiated from current main protease inhibitors. Our approach leveraged crowdsourcing, machine learning, exascale molecular simulations, and high-throughput structural biology and chemistry. We generated a detailed map of the structural plasticity of the SARS-CoV-2 main protease, extensive structure-activity relationships for multiple chemotypes, and a wealth of biochemical activity data. All compound designs (>18,000 designs), crystallographic data (>490 ligand-bound x-ray structures), assay data (>10,000 measurements), and synthesized molecules (>2400 compounds) for this campaign were shared rapidly and openly, creating a rich, open, and intellectual property-free knowledge base for future anticoronavirus drug discovery