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Sensitivity of the health-related data and the focus on compliance and security has traditionally emphasized the need for centralized approach while implementing Electronic Health Records (EHR) systems. These one-institutional architectural designs are leading to fragmented and scattered pieces of valuable data across various data warehouses and silos. Interoperability challenges arise due to the absence of unified data management and exchange mechanisms making the social need for fundamental design changes bigger. The capability of a distributed ledger technology and blockchain to offer immutable, decentralized and cryptographically secured record of transactions throughout a peer-to-peer network can facilitate better collaboration and increased interoperability in the field of health and insurance information exchange processes. The paper examines different approaches and application of blockchain technology and identifies which implementations of components are more suitable and beneficial for the specific eco-system analyzed in the paper. This paper presents alternative way of dealing with information exchange across multiple stakeholders by justifying the use of decentralized approach, distributed access and solution how to comprehensively track and assemble health related data. We propose an architectural design and overview of a specific use case with focus on information exchange processes between health insurance providers and health care organizations, by using blockchain as an underlying technology. The architectural overview and data flows, backed up by sequence diagrams from specific use cases offered in this paper, can serve as a guide to the blockchain technology adoption and initial setup.

Combining a computationally efficient and affordable molecular dynamics approach, based on atom-centered density matrix propagation scheme, with the density functional tight binding semiempirical quantum mechanics, we study the vibrational dynamics of a single molecule at series of finite temperatures, spanning quite wide range. Data generated by molecular dynamics simulations are further analyzed and processed using time series analytic methods, based on correlation functions formalism, leading to both vibrational density of states spectra and infrared absorption spectra at finite temperatures. The temperature-induced dynamics in structural intramolecular parameters is correlated to the observed changes in the spectral regions relevant to molecular detection. In particular, we consider a case when an intramolecular X-H stretching vibrational states are notably dependent on the intramolecular torsional degree of freedom, the dynamics of which is, on the other hand, strongly temperature-dependent.

The Internet of Vehicles requires high bandwidth and low latency services to unleash the potential of fully connected vehicles. Thus, the offloading proposals that successfully manage massive real-time service requests from vehicle nodes are needed. In this paper, we analyse the dynamic resource management for intelligent vehicular networks based on Multi-access Edge Computing architecture services. Using a combination of CloudSim and SUMO simulators, we present a case study of infotainment services in the city centre of Alicante, in Spain, that shows a high degree of optimality both in service allocation and migration when considering dense urban environments.

Efficient resource management is crucial for balancing performance and energy consumption in large-scale data centres. In the case of additional requirements such as guaranteed resources and low communication latency, it is of great importance to implement not only an efficient initial placement algorithm, but also maximise consolidation by migration techniques, making sure that network performance is not sacrificed. In this paper, we introduce a hierarchical approach to migrations based on a combination of efficient packing algorithms and network communities. Results analysis shows the benefits of using a two-level approach where the combination of localised consolidation and network awareness improves both performance and energy efficiency, while maintaining low network hop distance.

Emerging models such as mobile edge computing provide the necessary characteristics for the deployment of Internet of Things applications by supplying the connected devices with local computing facilities essential for latency sensitive applications. One of the major issues of the underlying edge computing architecture is to cope with the device mobility that imposes dynamically changing network requirements. In this paper, we propose a resource management approach that aims to improve the location transparency and provide high quality of experience for end users by optimising latencies perceived when nodes are accessing services hosted on the edge of the network. By managing the virtualised computing resources based on the node location area information, the main objective of the approach is to minimise the network latency perceived by mobile nodes for both the initial allocation and the dynamic resource migration during the service lifetime while the requester node is changing location areas. The system is trying to achieve the most accurate 'follow me' service where the assigned resources closely follow the current mobile node location. The presented results show the effectiveness of the proposed solution in comparison to traditional resource management techniques on the macro and micro scale.

Virtual research environments provide an easy access to e-Infrastructures for researchers by creating an abstracted service-oriented layer on top of the available resources. Using the portal, researchers can focus on the research workflow and data analysis while being provided with a consolidated unified view of all tools necessary for their activities. The sustainable lifecycle of a virtual research environment can only be achieved if it is going to be used with high quality of experience by a large body of users. Aiming for this goal, in this paper we analyse the requirements and implementation of a cross-community virtual research environment that brings together researchers from three different domains. Promoting interdisciplinary research and cooperation, the federated virtual research environment is based on the service orientation paradigm, offering anything as a service solutions. Thus, the main pillar for a successful implementation of this solution is the careful design and management of the underlying elementary services and service compositions. The rest of the paper discusses the challenges of the service management implementation focusing on interoperability by design and service management standards.

Ever since the start of the green HPC initiative, a new design constriction has appeared on the horizon for the top supercomputer designers. Today?s top HPCs must not only boast with their exascale performances, but must take into account reaching the new exaflops frontiers with as minimum power consumption as possible. The goals of this paper are to present the current status of the top supercomputers from both performance and power consumption points of view. Using the current and available historical information from the Top and Green HPC lists, we identify the most promising design options and how they perform when combined together. The presented results reveal the main challenges that should become the focus of future research.

The ongoing trends in cloud computing demonstrate increasing need for efficient, yet economical data centers. Thus, recently the research community has focused its efforts on frameworks for optimised usage of the available resources that will result with energy-efficient and highly effective data centers. Toward this goal, in this paper we present a community-based framework for virtual machine placement inside a cloud data center. The framework is based on the complex network structural property of grouping tightly coupled nodes, and a matching process that maps virtual to physical communities while employing different optimisation functions on different hierarchy levels. The presented simulation results of the framework application reflect its high usage potential achieved by improvement in communication efficiency and reduced power consumption compared to the traditional heuristics.

This paper presents a novel quality model, which provides a quantitative assessment of the attributes evaluated at each stage of development of scientific applications. This model is defined by selecting a set of attributes and metrics that affect the quality of applications. It is based on the established quality standards. The practical application and verification of the quality model is confirmed by two case studies. The first is an application for solving one-dimensional and two-dimensional Schrödinger equations, using the discrete variables representation method. The second is an application for calculating an ECG-derived heart rate and respiratory rate. The first application follows a development model for scientific applications, which includes some software engineering practices. The second application does not use a specific development model, rather, it is developed ad hoc. The quality of the applications is evaluated through comparative analyses using the proposed model. Based on software quality metrics, the results of this study indicate that the application for solving one-dimensional and two-dimensional Schrödinger equations produces more desirable results.

Vibrational spectra of the two conformers of the free formic acid molecule are computed by two approaches, with a special emphasis on the region of O-H stretching modes. The first approach (referred to as a static one) is based on sequential computation of anharmonic O-H stretching vibrational potential and numerical solution of the vibrational Schr\"{o}dinger equation by the Numerov method. The second approach (referred to as a dynamic one) is based on molecular dynamics (MD) simulations performed within the atom-centered density matrix propagation scheme (ADMP) followed by spectral analysis of the velocity-velocity and dipole moment autocorrelation functions computed from the ADMP MD trajectories. All calculations are carried out within the density functional tight binding (DFTB) formalism. The computed properties are compared to the available experimental data and the advantages of the dynamic versus the static approach are outlined and analyzed in the context of detection of individual and non-covalently bonded molecular species relevant to climate science and atmospheric chemistry.

It is our pleasure to present this special issue of scientific journal Scalable Computing: Practice and Experience. In this issue (Volume 19, No 2 – June 2018), we selected 14 papers which have gone through review and revision, and represent novel results in Life Sciences, Digital Cultural Heritage, Climatology using state-of-the-art e-infrastructures. E-Infrastructures are currently addressing the challenging needs of researchers for digital services in terms of networking, computing and data management. Virtual research environments (VRE) integrate resources across all layers of the e-infrastructure (networking, computing, data, software, user interfaces) to foster cross-disciplinary data interoperability. VRE are supporting innovation in research via an integrated access to potentially unlimited digital research resources, tools and services across disciplines and user communities. In the content of this special issue the papers are ordered in 4 groups: Climatology (5 papers), Life Sciences (3 papers), Digital Cultural Heritage (2 papers) and Tools and Services (4 papers). Inside the groups, the papers are ordered by alphabetical order (the family name of the first author). Climatology. The first paper presents an online interactive platform that aims to provide weather information about Armenia by integrating observations, model and satellite data. The topic is interesting from the practical point of view and might be very useful, especially for meteorologists. The second paper studies the effect of the dust on climate in the Caucasus region, with a specific focus on Georgia, using the Regional Climate Model RegCM interactively coupled to a dust model. The simulations cover the period 1985-2014 encompassing most of the Sahara, the Middle East, the Great Caucasus with adjacent regions. The third paper provides insight in the performances of wind simulations for high resolution models of the terrain. The presented results rationalize the possibility to run in reasonable time high resolution models, while showing that the impact of turbulence does not have significantly increases the computing requirement. The fourth paper presents adaptation and tuning of the RegCM model for the Balkan Peninsula and Bulgaria and development of a methodology able to predict possible changes of the regional climate for different global climate change scenarios and their impact on spatial/temporal distribution of precipitation, hence the global water budgets, to changes of the characteristics and spatial/temporal distribution of extreme, unfavorable and catastrophic events. The fifth paper presents comparison of two approaches (static and dynamical) used to compute the vibrational spectra of two conformers of the free formic acid molecule. The topic is interesting within the context of the atmospheric chemistry research field and it is of sufficient importance regarding the vibrational spectroscopic data and induced temperature effects of intramolecular motions. Life Sciences. The manuscript from Astsatryan et al. describes a platform, which consists of data repository and workflow management services for Molecular Dynamics simulations. The platform focuses on an interactive data visualization workflow service as a key to perform more in-depth analyzing of research data outputs. The manuscript from Bigovic et al. describes the organic synthesis of three enol carbonate derivatives and the analysis of their interactions with T4 lysozyme L99A/M102Q using molecular dynamics (MD) simulations. The results obtained by different software packages are discussed. The manuscript from Koteska et al. describes a semi-empirical Molecular Dynamics study of irinotecan, a colon cancer drug, using the atom-centered density matrix propagation approach. The described methodology was used to study the structure, dynamics, and rovibrational spectrum of irinotecan. DCH. The paper of Charalambous and Artopoulos presents the deployment of the Clowder CMS system and the development of extraction services to handle, manage and automatically process Digital Cultural Heritage data in order to enable virtual collaboration for research in the South East and Eastern Mediterranean region. Technical descriptions of the system are given and some results are provided. In the paper of Elfarargy and Rizq a software system called Virtual Museum Framework (VirMuF), which is a set of tools that can be used by non-developers to easily create and publish 3D virtual museums in a very short time is presented. VirMuF is an open-source and teams including software developers can further extend VirMuF to fit their needs. Software Tools and Services. Dimitrov and Stoyanov present the Data Discovery Service supporting the VI-SEEM project Virtual Research Environment - VRE. The solution is based on an open source platform with special customization regarding the data harvesting methods from diverse data sources and updating the available content so that the users will seamlessly access all the data from a single point. The paper of Golubev et al. addresses the problems of optimization of medical image storing and secure access, using the DICOM system. Based on the Moldova DICOM Network architecture, the system enables distributed search, and transportation of DICOM images. Additionally, several optimization problems are addressed by the authors, along with the integration challenges within the VI-SEEM VRE. In the paper of Mishev et al. the design, requirements and implementation of a federated virtual research environment, based on the service orientation paradigm, offering anything as a service solutions, have been considered. The challenges of the service management implementation focusing on interoperability by design and service management standards have been discussed. The manuscript of Vudragovic et al. gives an extensive insight of the development and implementation of the DREAM dust model (DREAMCLIMATE service). Additionally, a use-case study of the premature mortality due to the desert dust in the North Africa - Europe - Middle East region for the 2005 obtained by the application of this model is presented, justifying the model and the applicability of the service itself. We would like to thank all those who kindly contributed to this Special Issue: the authors who submitted their papers, reviewers for their kind help and cooperation, especially to Dr. Zoe Curnia, Dr. Theodoros Christoudias and Dr. George Artopoulos for their valuable remarks and suggestions. Our special gratitude is for the Editor-in-Chief, Professor Dana Petcu, for her constant support.

A hybrid, sequential statistical physics-quantum mechanical electronic-quantum mechanical nuclei approach has been applied to study the C-H stretching frequencies of bare fluoroform dissolved in liquid krypton under cryogenic conditions (at ~130 K), as well as upon blue shifting hydrogen bonding interactions with dimethylether in the same solvent. The structure of the liquid at 130 K was generated by Monte Carlo simulations of cryogenic Kr solutions containing either fluoroform or fluoroform and dimethylether molecules. Statistically uncorrelated configurations were appropriately chosen from the equilibrated MC runs and supermolecular clusters containing solute and solvent molecules (either standalone or embedded in the "bulk" part of the solvent treated as a polarizable continuum) were subjected to quantum mechanical electronic (QMel) and subsequent quantum mechanical nuclei (QMnuc) calculations. QMel calculations were implemented to generate the in-liquid 1D intramolecular C-H stretching vibrational potential of the fluoroform moiety and subsequently in the QMnuc phase the corresponding anharmonic C-H stretching frequency was computed by diagonalization techniques. Finally, the constructed vibrational density of states histograms were compared to the experimental Raman bands. The calculated anharmonic vibrational frequency shifts of the fluoroform C-H stretching mode upon interaction with dimethylether in liquid Kr are in very good agreement with the experimental data (20.3 at MP2 level vs. 16.6 cm(-1) experimentally). Most of this relatively large frequency blue shift is governed by configurations characterized by a direct C-H···O contact between monomers. The second population detected during MC simulations, characterized by reversed orientation of the monomers, has a minor contribution to the spectral appearance. The experimentally observed trend in the corresponding bandwidths is also correctly reproduced by our theoretical approach. Solvation of the fluoroform monomer, according to experiment, results in small C-H stretching frequency red shift (~-2 cm(-1)), while our approach predicts a blue shift of about 10 cm(-1). By a detailed analysis of the anharmonic C-H stretching frequency dependence on the position of the nearest solvent krypton atom and also by analyzing the vibrational Stark effect induced by the local fluctuating field component parallel to the C-H axis, we have derived several conclusions related to these observations. The frequency vs. C···Kr distance dependence shows appreciable fluctuations and even changes in sign at R values close to the maximum of the C···Kr radial distribution function, so that most of the first-shell Kr atoms are located at positions at which the CH frequency shifts acquire either small negative or small positive values. It so happens, therefore, that even the actual sign of the frequency shift is strongly dependent on the correct description of the first solvation shell around CF3H by the Monte Carlo method, much more than the other in-liquid properties calculated by similar approaches.