Simulation-based Strategies for Smart Demand Response

Demand Response can be seen as one effective way to harmonize demand and supply in order to achieve high self-coverage of energy consumption by means of renewable energy sources. This paper presents two different simulation-based concepts to integrate demand-response strategies into energy management systems in the customer domain of the Smart Grid. The first approach is a Model Predictive Control of the heating and cooling system of a low-energy office building. The second concept aims at industrial Demand Side Management by integrating energy use optimization into industrial automation systems. Both approaches are targeted at day-ahead planning. Furthermore, insights gained into the implications of the concepts onto the design of the model, simulation and optimization will be discussed. While both approaches share a similar architecture, different modelling and simulation approaches were required by the use cases

A community effort in SARS-CoV-2 drug discovery.

peer reviewedThe COVID-19 pandemic continues to pose a substantial threat to human lives and is likely to do so for years to come. Despite the availability of vaccines, searching for efficient small-molecule drugs that are widely available, including in low- and middle-income countries, is an ongoing challenge. In this work, we report the results of an open science community effort, the "Billion molecules against Covid-19 challenge", to identify small-molecule inhibitors against SARS-CoV-2 or relevant human receptors. Participating teams used a wide variety of computational methods to screen a minimum of 1 billion virtual molecules against 6 protein targets. Overall, 31 teams participated, and they suggested a total of 639,024 molecules, which were subsequently ranked to find 'consensus compounds'. The organizing team coordinated with various contract research organizations (CROs) and collaborating institutions to synthesize and test 878 compounds for biological activity against proteases (Nsp5, Nsp3, TMPRSS2), nucleocapsid N, RdRP (only the Nsp12 domain), and (alpha) spike protein S. Overall, 27 compounds with weak inhibition/binding were experimentally identified by binding-, cleavage-, and/or viral suppression assays and are presented here. Open science approaches such as the one presented here contribute to the knowledge base of future drug discovery efforts in finding better SARS-CoV-2 treatments.R-AGR-3826 - COVID19-14715687-CovScreen (01/06/2020 - 31/01/2021) - GLAAB Enric

Scalability analysis of a web-based IoT stack for automation systems

Zsfassung in dt. SpracheDas Internet of Things (IoT) (dt. -Internet der Dinge-) wird von der wissenschaftlichen Gemeinschaft als eine gegebene, unmittelbare Entwicklung angesehen. Neben anderen, ist eine naheliegende Anwendung die Integration von drahtlosen, eingeschränkten Geräten (z.B. Sensoren und Aktuatoren für die Gebäudeautomation) und deren drahtlose Netzwerke in das Internet, um sie so untereinander und mit Geräten in anderen Netzwerken/dem Internet zu verknüpfen. Basierend auf beachtlichen Fortschritten auf dem Gebiete der Standardisierung von passenden Netzwerkprotokollen wird ein gemeinsames Applikationsprotokoll benötigt, um Interoperabilität zu garantieren. Im Folgenden wird dafür die Verwendung von Constrained Application Protocol (CoAP) vorgeschlagen, das unlängst von der Internet Engineering Task Force (IETF) als Standard für die Kommunikation mit und zwischen eingeschränkten Geräten in den Request for Comments (RFC)-Status erhoben wurde. Desweiteren soll Open Building Information Exchange (OBIX) als Spezifikation für eine standardisierte Datenpunkt-Representation dienen. Das Etablieren dieses Protokollstapels auf eingeschränkten Geräten könnte zahlreiche Interoperabilitätsprobleme lösen, gegen die das IoT derzeit ankommen muss. Offen ist die Frage, ob diese Lösung mit allen ihren Bausteinen machbar ist und wie sich darin bestimmte Metriken (z.B. Energieverbrauch) verhalten. Im Besonderen stellen sich die Fragen, ob der Protokollstapel als solcher auf Grund des begrenzten Speichers auf einem eingeschränkten Gerät implementieren und einsetzen lässt, und wie sich damit effiziente Gruppenkommunikation bewerkstelligen lässt. Diese Arbeit weist die Machbarkeit der vorgeschlagenen Lösung mit einer praktischen Machbarkeitsstudie nach und versucht dabei Schwachstellen und ungeklärte Fragen aufzudecken. Zusätzlich wird die Lösung einer Reihe von Simulationen unterzogen, um weitere Details zum Verhalten in unterschiedlichen Szenarien und unter unterschiedlichen Bedingungen zu erforschen. Im Zuge dieser Arbeit wird eine Umsetzung des bereits erwähnten Protokollstapels auf eingeschränkten Geräten vorgestellt, die mit anderen CoAP-Geräten außerhalb des eigenen Netzwerks kommunizieren können. Um die Lösung eingehend auf ihre Skalierbarkeit hin zu untersuchen, wird zusätzlich eine automatisierte Simulationsumgebung präsentiert. Darüber hinaus werden Änderungen gezeigt, die Gruppenkommunikation auf CoAP-Geräten möglich machen, um somit die Bestandteile und Effekte effizienter Gruppenkommunikation untersuchen zu können. Die präsentierten Ergebnisse ermöglichen ein besseres Verständnis der praktischen Aspekte der vorgeschlagenen Lösung, wo deren Grenzen liegen und welche fortführenden Untersuchungen noch notwendig sind.The Internet of Things (IoT) is commonly anticipated to become an omnipresent reality in the near future. One self-evident application is the integration of wireless, constrained devices (e.g. sensors and actuators for building automation) and their respective Wireless Sensor and Actuator Networks (WSANs) into the Internet, and hence making them generally accessible for interaction with other WSANs and other Internet enabled devices. Based on considerable efforts taken to successfully establish standardized network layers for this purpose, a common application protocol is still required to guarantee interoperability. This work proposes the use of Constrained Application Protocol (CoAP) as a standard for interactions between and with constrained devices, which was recently promoted into Request for Comments (RFC) status by the Constrained RESTful Environments (CoRE) working group of the Internet Engineering Task Force (IETF). Further, the Open Building Information Exchange (OBIX) interface specification shall be used to represent interaction points provided by the respective devices in a standardized way. Establishing this stack on constrained devices might solve the interoperability issues the IoT is currently up against. The question remains if such a solution with its proposed components is generally feasible and if crucial metrics (e.g. energy consumption) are within acceptable ranges. In particular, questions regarding the binary footprint of the solution and its capability for efficient group communication are yet unsettled. This work verifies the feasibility of the proposed stack through a proof of concept implementation, and thus tries to uncover shortcomings and remaining practical limits. Further, simulations are run to analyze the stack and its behavior in detail, under certain scenarios and with different simulation parameters. This work presents an implementation of the aforementioned stack on constrained devices, which can interact with other CoAP-enabled devices outside its WSAN. Further, a simulation framework is proposed, which is used to run various simulations regarding scalability of the stack. A group communication facility is presented, to demonstrate and evaluate group communication with CoAP devices and multicast routing engines for the respective networks. The results lead to a better understanding of the practical aspects of the proposed solution, where its limits currently are and which questions are yet to be solved.10

Guidance for production of a Water Security Plan in drinking water supply

Although the European Directive 2008/114/EC on protection of critical infrastructures has not designated the water supply sector as a critical infrastructure, all governments recognise their water supply as vital to their national security. Water systems are vulnerable to unintentional and intentional threats, which can include physical acts of sabotage, cyber-attack on information or SCADA systems, and contamination. In the face of an anomalous situation of contamination of drinking water, it is essential to minimise the impact of potential health risks during and after the emergency. This document provides guidance to water utility operators on assessing the risks they face, and on the factors to consider for improving their detection capabilities. Guidance is also provided on the preparation of response and recovery plans in the case of a contamination event. Water security planning will help to identify security vulnerabilities and establish security measures in water supply systems to detect intentional contamination, including a communication strategy to facilitate a fast and effective response. Where a water safety plan already exists, the water security planning should be integrated with the safety plan approach. The first step in water security planning is for the water utility operator to assess its risks to threats of deliberate contamination of the drinking water, with the risk assessment providing the basis for the design and implementation of the Water Security Plan. Through this risk assessment process, a target protection level could be set, with utility operators identifying the benefits of installing sensors in the network together with an event detection software and/or procedure. Criteria such as time to detect contamination, and the volume of contaminated water supplied will help to identify sensor deployment options. The recommended structure for the creation and maintenance of a Water Security comprises four phases: Phase 1 – Planning and preparation Phase 2 – Protection: Event detection and confirmation Phase 3 – Response: Planning and management of the event Phase 4 – Remediation and recovery Planning and preparation will include creation and maintenance of the Water Security Plan, allocation of roles and responsibilities, undertaking risk assessments to identify the mitigation and security measures, and performing the relevant training and exercising. When an emergency occurs, it is vital not to waste time deciding how to act, and debating what to communicate to consumers. Advance planning for an emergency will help to mitigate the impacts by faster communication and implementation of mitigation measures. Event detection involves the monitoring of indicators, and immediate response in case of a potential contamination, leading up to confirmation of the nature of the event. For the identification of possible emergency situations, water utility operators rely on information from monitoring and control systems, which can quickly identify an anomalous situation, and from information from various external sources. Online contamination warning systems is one focus of water security planning, along with customer complaint monitoring, public health surveillance, and enhanced security. Online contamination monitoring offers the best opportunity to minimize the consequences of intentional contamination, although to ensure timely detection of contamination, it must be integrated with routine operational monitoring. The immediate response in the event of a confirmed contamination is critical, involving communication with the public and with local/national emergency authorities to ensure a safe drinking water supply. This phase is followed by the remedial activities that lead to a full return to normal service of uncontaminated drinking water. The remediation and rehabilitation plan forms the final section of the Water Security Plan, and will need to be developed after the contamination incident is confirmed, and the full extent is determined. Regular revision of the water security plan forms an essential part of its lifecycle. All drinking water systems have some degree of vulnerability to contamination, with experience indicating that the threat of deliberate contamination is real. While steps can be taken to prevent intentional contamination, it is impossible to completely eliminate this risk, and therefore water utility operators need to consider developing and implementing a Water Security Plan.JRC.E.2-Technology Innovation in Securit

Dorothea v. Schlegel geb. Mendelssohn, und deren söhne Johannes und Philipp Veit.

Mode of access: Internet

A community effort to discover small molecule SARS-CoV-2 inhibitors

The COVID-19 pandemic continues to pose a substantial threat to human lives and is likely to do so for years to come. Despite the availability of vaccines, searching for efficient small-molecule drugs that are widely available, including in low- and middle-income countries, is an ongoing challenge. In this work, we report the results of a community effort, the “Billion molecules against Covid-19 challenge”, to identify small-molecule inhibitors against SARS-CoV-2 or relevant human receptors. Participating teams used a wide variety of computational methods to screen a minimum of 1 billion virtual molecules against 6 protein targets. Overall, 31 teams participated, and they suggested a total of 639,024 potentially active molecules, which were subsequently ranked to find ‘consensus compounds’. The organizing team coordinated with various contract research organizations (CROs) and collaborating institutions to synthesize and test 878 compounds for activity against proteases (Nsp5, Nsp3, TMPRSS2), nucleocapsid N, RdRP (Nsp12 domain), and (alpha) spike protein S. Overall, 27 potential inhibitors were experimentally confirmed by binding-, cleavage-, and/or viral suppression assays and are presented here. All results are freely available and can be taken further downstream without IP restrictions. Overall, we show the effectiveness of computational techniques, community efforts, and communication across research fields (i.e., protein expression and crystallography, in silico modeling, synthesis and biological assays) to accelerate the early phases of drug discovery