Molecular dynamics, density functional, ADMET predictions, virtual screening, and molecular interaction field studies for identification and evaluation of novel potential CDK2 inhibitors in cancer therapy

In this work, we have used molecular dynamics, density functional theory, virtual screening, ADMET predictions, and molecular interaction field studies to design and propose eight novel potential inhibitors of CDK2. The eight molecules proposed showed interesting structural characteristics that are required for inhibiting the CDK2 activity and show potential as drug candidates for the treatment of cancer. The parameters related to the Rule of Five were calculated, and only one of the molecules violated more than one parameter. One of the proposals and one of the drug-like compounds selected by virtual screening indicated to be promising candidates for CDK2-based cancer therapy.

Remuneration and tariffs in the context of virtual power players

Power systems have been through deep changes in recent years, namely with the operation of competitive electricity markets in the scope and the increasingly intensive use of renewable energy sources and distributed generation. This requires new business models able to cope with the new opportunities that have emerged. Virtual Power Players (VPPs) are a new player type which allows aggregating a diversity of players (Distributed Generation (DG), Storage Agents (SA), Electrical Vehicles, (V2G) and consumers), to facilitate their participation in the electricity markets and to provide a set of new services promoting generation and consumption efficiency, while improving players` benefits. A major task of VPPs is the remuneration of generation and services (maintenance, market operation costs and energy reserves), as well as charging energy consumption. This paper proposes a model to implement fair and strategic remuneration and tariff methodologies, able to allow efficient VPP operation and VPP goals accomplishment in the scope of electricity markets.

Virtual power producers market strategies

This paper presents MASCEM - a multi-agent based electricity market simulator. MASCEM uses game theory, machine learning techniques, scenario analysis and optimisation techniques to model market agents and to provide them with decision-support. This paper mainly focus on the MASCEM ability to provide the means to model and simulate Virtual Power Producers (VPP). VPPs are represented as a coalition of agents, with specific characteristics and goals. The paper detail some of the most important aspects considered in VPP formation and in the aggregation of new producers and includes a case study.

Multi-agent electricity market simulation with dynamic strategies & virtual power producers

Distributed energy resources will provide a significant amount of the electricity generation and will be a normal profitable business. In the new decentralized grid, customers will be among the many decentralized players and may even help to co-produce the required energy services such as demand-side management and load shedding. So, they will gain the opportunity to be more active market players. The aggregation of DG plants gives place to a new concept: the Virtual Power Producer (VPP). VPPs can reinforce the importance of these generation technologies making them valuable in electricity markets. In this paper we propose the improvement of MASCEM, a multi-agent simulation tool to study negotiations in electricity spot markets based on different market mechanisms and behavior strategies, in order to take account of decentralized players such as VPP.

MV producers and consumers agents characterization with DSM techniques

This paper consist in the establishment of a Virtual Producer/Consumer Agent (VPCA) in order to optimize the integrated management of distributed energy resources and to improve and control Demand Side Management DSM) and its aggregated loads. The paper presents the VPCA architecture and the proposed function-based organization to be used in order to coordinate the several generation technologies, the different load types and storage systems. This VPCA organization uses a frame work based on data mining techniques to characterize the costumers. The paper includes results of several experimental tests cases, using real data and taking into account electricity generation resources as well as consumption data.

MASCEM - an electricity market simulator providing coalition support for virtual power players

This paper presents MASCEM - a multi-agent based electricity market simulator. MASCEM uses game theory, machine learning techniques, scenario analysis and optimization techniques to model market agents and to provide them with decision-support. This paper mainly focus on the MASCEM ability to provide the means to model and simulate Virtual Power Players (VPP). VPPs are represented as a coalition of agents, with specific characteristics and goals. The paper details some of the most important aspects considered in VPP formation and in the aggregation of new producers and includes a case study based on real data.

Intelligent Remuneration and Tariffs for Virtual Power Players

Power systems have been through deep changes in recent years, namely due to the operation of competitive electricity markets in the scope the increasingly intensive use of renewable energy sources and distributed generation. This requires new business models able to cope with the new opportunities that have emerged. Virtual Power Players (VPPs) are a new type of player that allows aggregating a diversity of players (Distributed Generation (DG), Storage Agents (SA), Electrical Vehicles (V2G) and consumers) to facilitate their participation in the electricity markets and to provide a set of new services promoting generation and consumption efficiency, while improving players’ benefits. A major task of VPPs is the remuneration of generation and services (maintenance, market operation costs and energy reserves), as well as charging energy consumption. This paper proposes a model to implement fair and strategic remuneration and tariff methodologies, able to allow efficient VPP operation and VPP goals accomplishment in the scope of electricity markets.

Virtual Power Players Internal Negotiation and Management in MASCEM

Electricity Markets are not only a new reality but an evolving one as the involved players and rules change at a relatively high rate. Multi-agent simulation combined with Artificial Intelligence techniques may result in very helpful sophisticated tools. This paper presents a new methodology for the management of coalitions in electricity markets. This approach is tested using the multi-agent market simulator MASCEM (Multi-Agent Simulator of Competitive Electricity Markets), taking advantage of its ability to provide the means to model and simulate Virtual Power Players (VPP). VPPs are represented as coalitions of agents, with the capability of negotiating both in the market and internally, with their members in order to combine and manage their individual specific characteristics and goals, with the strategy and objectives of the VPP itself. A case study using real data from the Iberian Electricity Market is performed to validate and illustrate the proposed approach.

Coalition of distributed generation units to Virtual Power Players - a game theory approach

Smart Grids (SGs) have emerged as the new paradigm for power system operation and management, being designed to include large amounts of distributed energy resources. This new paradigm requires new Energy Resource Management (ERM) methodologies considering different operation strategies and the existence of new management players such as several types of aggregators. This paper proposes a methodology to facilitate the coalition between distributed generation units originating Virtual Power Players (VPP) considering a game theory approach. The proposed approach consists in the analysis of the classifications that were attributed by each VPP to the distributed generation units, as well as in the analysis of the previous established contracts by each player. The proposed classification model is based in fourteen parameters including technical, economical and behavioural ones. Depending of the VPP strategies, size and goals, each parameter has different importance. VPP can also manage other type of energy resources, like storage units, electric vehicles, demand response programs or even parts of the MV and LV distribution network. A case study with twelve VPPs with different characteristics and one hundred and fifty real distributed generation units is included in the paper.

Virtual library, a real library?

Les possibilitats ofertes per la virtualitat tenen una gran importància en l'esfera educativa i en tots els aspectes referents a ella. Evidentment, les biblioteques i els centres de documentació no són estranys a aquest nou ambient virtual facilitat pel canvi social, econòmic i, sobretot, tecnològic que ha permès que els bibliotecaris-documentalistes accedeixin a gran quantitat d'informació i de documentació, permetent que actuïn com a agents intermediaris entre aquesta nova situació i l'ús que se'n poden fer pels diversos tipus d'usuaris.

Automatic self-configuration of the logical network using distributed software agents

We present a system for dynamic network resource configuration in environments with bandwidth reservation. The proposed system is completely distributed and automates the mechanisms for adapting the logical network to the offered load. The system is able to manage dynamically a logical network such as a virtual path network in ATM or a label switched path network in MPLS or GMPLS. The system design and implementation is based on a multi-agent system (MAS) which make the decisions of when and how to change a logical path. Despite the lack of a centralised global network view, results show that MAS manages the network resources effectively, reducing the connection blocking probability and, therefore, achieving better utilisation of network resources. We also include details of its architecture and implementation

Dynamic bandwidth management as part of an integrated network management system based on distributed agents

We present a system for dynamic network resource configuration in environments with bandwidth reservation and path restoration mechanisms. Our focus is on the dynamic bandwidth management results, although the main goal of the system is the integration of the different mechanisms that manage the reserved paths (bandwidth, restoration, and spare capacity planning). The objective is to avoid conflicts between these mechanisms. The system is able to dynamically manage a logical network such as a virtual path network in ATM or a label switch path network in MPLS. This system has been designed to be modular in the sense that in can be activated or deactivated, and it can be applied only in a sub-network. The system design and implementation is based on a multi-agent system (MAS). We also included details of its architecture and implementation

Design and evaluation of learning algorithms for dynamic resource management in virtual networks

Network virtualisation is considerably gaining attentionas a solution to ossification of the Internet. However, thesuccess of network virtualisation will depend in part on how efficientlythe virtual networks utilise substrate network resources.In this paper, we propose a machine learning-based approachto virtual network resource management. We propose to modelthe substrate network as a decentralised system and introducea learning algorithm in each substrate node and substrate link,providing self-organization capabilities. We propose a multiagentlearning algorithm that carries out the substrate network resourcemanagement in a coordinated and decentralised way. The taskof these agents is to use evaluative feedback to learn an optimalpolicy so as to dynamically allocate network resources to virtualnodes and links. The agents ensure that while the virtual networkshave the resources they need at any given time, only the requiredresources are reserved for this purpose. Simulations show thatour dynamic approach significantly improves the virtual networkacceptance ratio and the maximum number of accepted virtualnetwork requests at any time while ensuring that virtual networkquality of service requirements such as packet drop rate andvirtual link delay are not affected.

Automatic self-configuration of the logical network using distributed software agents

We present a system for dynamic network resource configuration in environments with bandwidth reservation. The proposed system is completely distributed and automates the mechanisms for adapting the logical network to the offered load. The system is able to manage dynamically a logical network such as a virtual path network in ATM or a label switched path network in MPLS or GMPLS. The system design and implementation is based on a multi-agent system (MAS) which make the decisions of when and how to change a logical path. Despite the lack of a centralised global network view, results show that MAS manages the network resources effectively, reducing the connection blocking probability and, therefore, achieving better utilisation of network resources. We also include details of its architecture and implementation

Dynamic bandwidth management as part of an integrated network management system based on distributed agents

We present a system for dynamic network resource configuration in environments with bandwidth reservation and path restoration mechanisms. Our focus is on the dynamic bandwidth management results, although the main goal of the system is the integration of the different mechanisms that manage the reserved paths (bandwidth, restoration, and spare capacity planning). The objective is to avoid conflicts between these mechanisms. The system is able to dynamically manage a logical network such as a virtual path network in ATM or a label switch path network in MPLS. This system has been designed to be modular in the sense that in can be activated or deactivated, and it can be applied only in a sub-network. The system design and implementation is based on a multi-agent system (MAS). We also included details of its architecture and implementation