Ligand-Induced structural changes in TEM‑1 probed by molecular dynamics and relative binding free energy calculations

The TEM family of enzymes has had a crucial impact on the pharmaceutical industry due to their important role in antibiotic resistance. Even with the latest technologies in structural biology and genomics, no 3D structure of a TEM- 1/antibiotic complex is known previous to acylation. Therefore, the comprehension of their capability in acylate antibiotics is based on the protein macromolecular structure uncomplexed. In this work, molecular docking, molecular dynamic simulations, and relative free energy calculations were applied in order to get a comprehensive and thorough analysis of TEM-1/ampicillin and TEM-1/amoxicillin complexes. We described the complexes and analyzed the effect of ligand binding on the overall structure. We clearly demonstrate that the key residues involved in the stability of the ligand (hot-spots) vary with the nature of the ligand. Structural effects such as (i) the distances between interfacial residues (Ser70−Oγ and Lys73−Nζ, Lys73−Nζ and Ser130−Oγ, and Ser70−Oγ−Ser130−Oγ), (ii) side chain rotamer variation (Tyr105 and Glu240), and (iii) the presence of conserved waters can be also influenced by ligand binding. This study supports the hypothesis that TEM-1 suffers structural modifications upon ligand binding.

Wind energy technology

Electricity is regarded as one of the indispensable means to growth of any country’s economy. This source of power is the heartbeat of everything from the huge metropolitans, industries, worldwide computer networks and our global communication systems down to our homes. Electrical energy is the lifeline for any economic and societal development of a region or country. It is central to develop countries for maintaining acquired life styles and essential to developing countries for industrialisation and escaping poverty.

Fractional dynamics of a system with particles subjected to impacts

This paper studies the dynamics of a system composed of a collection of particles that exhibit collisions between them. Several entropy measures and different impact conditions of the particles are tested. The results reveal a Power Law evolution both of the system energy and the entropy measures, typical in systems having fractional dynamics.

Entropy analysis of DNA code dynamics in human chromosomes

Deoxyribonucleic acid, or DNA, is the most fundamental aspect of life but present day scientific knowledge has merely scratched the surface of the problem posed by its decoding. While experimental methods provide insightful clues, the adoption of analysis tools supported by the formalism of mathematics will lead to a systematic and solid build-up of knowledge. This paper studies human DNA from the perspective of system dynamics. By associating entropy and the Fourier transform, several global properties of the code are revealed. The fractional order characteristics emerge as a natural consequence of the information content. These properties constitute a small piece of scientific knowledge that will support further efforts towards the final aim of establishing a comprehensive theory of the phenomena involved in life.

Short-term wind forecasting for energy resources scheduling

This paper proposes a wind power forecasting methodology based on two methods: direct wind power forecasting and wind speed forecasting in the first phase followed by wind power forecasting using turbines characteristics and the aforementioned wind speed forecast. The proposed forecasting methodology aims to support the operation in the scope of the intraday resources scheduling model, namely with a time horizon of 5 minutes. This intraday model supports distribution network operators in the short-term scheduling problem, in the smart grid context. A case study using a real database of 12 months recorded from a Portuguese wind power farm was used. The results show that the straightforward methodology can be applied in the intraday model with high wind speed and wind power accuracy. The wind power forecast direct method shows better performance than wind power forecast using turbine characteristics and wind speed forecast obtained in first phase.

Real-time energy resources scheduling considering intensive wind penetration

The use of distributed energy resources, based on natural intermittent power sources, like wind generation, in power systems imposes the development of new adequate operation management and control methodologies. A short-term Energy Resource Management (ERM) methodology performed in two phases is proposed in this paper. The first one addresses the day-ahead ERM scheduling and the second one deals with the five-minute ahead ERM scheduling. The ERM scheduling is a complex optimization problem due to the high quantity of variables and constraints. In this paper the main goal is to minimize the operation costs from the point of view of a virtual power player that manages the network and the existing resources. The optimization problem is solved by a deterministic mixedinteger non-linear programming approach. A case study considering a distribution network with 33 bus, 66 distributed generation, 32 loads with demand response contracts and 7 storage units and 1000 electric vehicles has been implemented in a simulator developed in the field of the presented work, in order to validate the proposed short-term ERM methodology considering the dynamic power system behavior.

Energy resource scheduling in a real distribution network managed by several virtual power players

Smart Grids (SGs) appeared as the new paradigm for power system management and operation, being designed to integrate large amounts of distributed energy resources. This new paradigm requires a more efficient Energy Resource Management (ERM) and, simultaneously, makes this a more complex problem, due to the intensive use of distributed energy resources (DER), such as distributed generation, active consumers with demand response contracts, and storage units. This paper presents a methodology to address the energy resource scheduling, considering an intensive use of distributed generation and demand response contracts. A case study of a 30 kV real distribution network, including a substation with 6 feeders and 937 buses, is used to demonstrate the effectiveness of the proposed methodology. This network is managed by six virtual power players (VPP) with capability to manage the DER and the distribution network.

Energy resource scheduling considering reactive power management

The reactive power management is an important task in future power systems. The control of reactive power allows the increase of distributed energy resources penetration as well as the optimal operation of distribution networks. Currently, the control of reactive power is only controlled in large power units and in high and very high voltage substations. In this paper a reactive power control in smart grids paradigm is proposed, considering the management of distributed energy resources and of the distribution network by an aggregator namely Virtual Power Player (VPP).

Short-term scheduling considering five-minute and hour-ahead energy resource management

The introduction of new distributed energy resources, based on natural intermittent power sources, in power systems imposes the development of new adequate operation management and control methods. This paper proposes a short-term Energy Resource Management (ERM) methodology performed in two phases. The first one addresses the hour-ahead ERM scheduling and the second one deals with the five-minute ahead ERM scheduling. Both phases consider the day-ahead resource scheduling solution. The ERM scheduling is formulated as an optimization problem that aims to minimize the operation costs from the point of view of a virtual power player that manages the network and the existing resources. The optimization problem is solved by a deterministic mixed-integer non-linear programming approach and by a heuristic approach based on genetic algorithms. A case study considering a distribution network with 33 bus, 66 distributed generation, 32 loads with demand response contracts and 7 storage units has been implemented in a PSCADbased simulator developed in the field of the presented work, in order to validate the proposed short-term ERM methodology considering the dynamic power system behavior.

Residential energy resources management by a SCADA system in case of excess wind generation

The end consumers in a smart grid context are seen as active players. The distributed generation resources applied in smart home system as a micro and small-scale systems can be wind generation, photovoltaic and combine heat and power facility. The paper addresses the management of domestic consumer resources, i.e. wind generation, solar photovoltaic, combined heat and power, electric vehicle with gridable capability and loads, in a SCADA system with intelligent methodology to support the user decision in real time. The main goal is to obtain the better management of excess wind generation that may arise in consumer’s distributed generation resources. The optimization methodology is performed in a SCADA House Intelligent Management context and the results are analyzed to validate the SCADA system.

Energy efficiency analysis considering the use of an intelligent systems management in a smart home

In this abstract is presented an energy management system included in a SCADA system existent in a intelligent home. The system control the home energy resources according to the players definitions (electricity consumption and comfort levels), the electricity prices variation in real time mode and the DR events proposed by the aggregators.

Energy and reserve provision dispatch considering distributed generation and demand response

In competitive electricity markets with deep concerns at the efficiency level, demand response programs gain considerable significance. In the same way, distributed generation has gained increasing importance in the operation and planning of power systems. Grid operators and utilities are taking new initiatives, recognizing the value of demand response and of distributed generation for grid reliability and for the enhancement of organized spot market´s efficiency. Grid operators and utilities become able to act in both energy and reserve components of electricity markets. This paper proposes a methodology for a joint dispatch of demand response and distributed generation to provide energy and reserve by a virtual power player that operates a distribution network. The proposed method has been computationally implemented and its application is illustrated in this paper using a 32 bus distribution network with 32 medium voltage consumers.

Increase of the delivered energy probability in DES using a fuzzy probabilistic modeling

The paper proposes a methodology to increase the probability of delivering power to any load point by identifying new investments in distribution energy systems. The proposed methodology is based on statistical failure and repair data of distribution components and it uses a fuzzy-probabilistic modeling for the components outage parameters. The fuzzy membership functions of the outage parameters of each component are based on statistical records. A mixed integer nonlinear programming optimization model is developed in order to identify the adequate investments in distribution energy system components which allow increasing the probability of delivering power to any customer in the distribution system at the minimum possible cost for the system operator. To illustrate the application of the proposed methodology, the paper includes a case study that considers a 180 bus distribution network.

Intelligent electric vehicle heuristic for energy resource management using simulated annealing

The smart grid concept appears as a suitable solution to guarantee the power system operation in the new electricity paradigm with electricity markets and integration of large amounts of Distributed Energy Resources (DERs). Virtual Power Player (VPP) will have a significant importance in the management of a smart grid. In the context of this new paradigm, Electric Vehicles (EVs) rise as a good available resource to be used as a DER by a VPP. This paper presents the application of the Simulated Annealing (SA) technique to solve the Energy Resource Management (ERM) of a VPP. It is also presented a new heuristic approach to intelligently handle the charge and discharge of the EVs. This heuristic process is incorporated in the SA technique, in order to improve the results of the ERM. The case study shows the results of the ERM for a 33-bus distribution network with three different EVs penetration levels, i. e., with 1000, 2000 and 3000 EVs. The results of the proposed adaptation of the SA technique are compared with a previous SA version and a deterministic technique.

Real-time energy resources scheduling considering short-term and very short-term wind forecast

This paper proposes an energy resources management methodology based on three distinct time horizons: day-ahead scheduling, hour-ahead scheduling, and real-time scheduling. In each scheduling process it is necessary the update of generation and consumption operation and of the storage and electric vehicles storage status. Besides the new operation condition, it is important more accurate forecast values of wind generation and of consumption using results of in short-term and very short-term methods. A case study considering a distribution network with intensive use of distributed generation and electric vehicles is presented.