OGSA first impressions: a case study re-engineering a scientific applicationwith the open grid services architecture

We present a case study of our experience re-engineeringa scientific application using the Open Grid Services Architecture(OGSA), a new specification for developing Gridapplications using web service technologies such as WSDLand SOAP. During the last decade, UCL?s Chemistry departmenthas developed a computational approach for predictingthe crystal structures of small molecules. However,each search involves running large iterations of computationallyexpensive calculations and currently takes a fewmonths to perform. Making use of early implementationsof the OGSA specification we have wrapped the Fortranbinaries into OGSI-compliant service interfaces to exposethe existing scientific application as a set of loosely coupledweb services. We show how the OGSA implementationfacilitates the distribution of such applications across alarge network, radically improving performance of the systemthrough parallel CPU capacity, coordinated resourcemanagement and automation of the computational process.We discuss the difficulties that we encountered turning Fortranexecutables into OGSA services and delivering a robust,scalable system. One unusual aspect of our approachis the way we transfer input and output data for the Fortrancodes. Instead of employing a file transfer service wetransform the XML encoded data in the SOAP message tonative file format, where possible using XSLT stylesheets.We also discuss a computational workflow service that enablesusers to distribute and manage parts of the computationalprocess across different clusters and administrativedomains. We examine how our experience re-engineeringthe polymorph prediction application led to this approachand to what extent our efforts have succeeded

Improving Digital Decision Making Through Situational Awareness

Technical advances in Information and Communication Technology have enabled the collection and storage of large amounts of data, rising hopes of digitalising and thus potentially improving decision making and related support systems. Unfortunately however, the pre-existing gap between required decision making knowledge and the useful information provided by current technologies appears to increase rather than contract. Thus, the multitude of patterns presently provided by current data analytics techniques do not deliver an adequate set of scenarios to enable effective decision making by humans. This paper advocates a digital decision analytics solution featuring the use of Situated Logic to create ‘narratives’ describing the meaning of data analytics results and the use of Channel Theory in order to support adequate situational awareness. This approach is explained in the context of a System-of-Systems paradigm highly relevant to today’s typically complex clusters of distributed collaborative decision making centres and their associated decision support systems

Introducing Cloud Computing Topics in Curricula

The demand for graduates with exposure in Cloud Computing is on the rise. For many educational institutions, the challenge is to decide on how to incorporate appropriate cloud-based technologies into their curricula. In this paper, we describe our design and experiences of integrating Cloud Computing components into seven third/fourth-year undergraduate-level information system, computer science, and general science courses that are related to large-scale data processing and analysis at the University of Queensland, Australia. For each course, we aimed at finding the best-available and cost-effective cloud technologies that fit well in the existing curriculum. The cloud related technologies discussed in this paper include open-source distributed computing tools such as Hadoop, Mahout, and Hive, as well as cloud services such as Windows Azure and Amazon Elastic Computing Cloud (EC2). We anticipate that our experiences will prove useful and of interest to fellow academics wanting to introduce Cloud Computing modules to existing courses

Distributed Computing in a Pandemic: A Review of Technologies Available for Tackling COVID-19

The current COVID-19 global pandemic caused by the SARS-CoV-2 betacoronavirus has resulted in over a million deaths and is having a grave socio-economic impact, hence there is an urgency to find solutions to key research challenges. Much of this COVID-19 research depends on distributed computing. In this article, I review distributed architectures -- various types of clusters, grids and clouds -- that can be leveraged to perform these tasks at scale, at high-throughput, with a high degree of parallelism, and which can also be used to work collaboratively. High-performance computing (HPC) clusters will be used to carry out much of this work. Several bigdata processing tasks used in reducing the spread of SARS-CoV-2 require high-throughput approaches, and a variety of tools, which Hadoop and Spark offer, even using commodity hardware. Extremely large-scale COVID-19 research has also utilised some of the world's fastest supercomputers, such as IBM's SUMMIT -- for ensemble docking high-throughput screening against SARS-CoV-2 targets for drug-repurposing, and high-throughput gene analysis -- and Sentinel, an XPE-Cray based system used to explore natural products. Grid computing has facilitated the formation of the world's first Exascale grid computer. This has accelerated COVID-19 research in molecular dynamics simulations of SARS-CoV-2 spike protein interactions through massively-parallel computation and was performed with over 1 million volunteer computing devices using the Folding@home platform. Grids and clouds both can also be used for international collaboration by enabling access to important datasets and providing services that allow researchers to focus on research rather than on time-consuming data-management tasks.Comment: 21 pages (15 excl. refs), 2 figures, 3 table

Distributed Computing in a Pandemic

The current COVID-19 global pandemic caused by the SARS-CoV-2 betacoronavirus has resulted in over a million deaths and is having a grave socio-economic impact, hence there is an urgency to find solutions to key research challenges. Much of this COVID-19 research depends on distributed computing. In this article, I review distributed architectures -- various types of clusters, grids and clouds -- that can be leveraged to perform these tasks at scale, at high-throughput, with a high degree of parallelism, and which can also be used to work collaboratively. High-performance computing (HPC) clusters will be used to carry out much of this work. Several bigdata processing tasks used in reducing the spread of SARS-CoV-2 require high-throughput approaches, and a variety of tools, which Hadoop and Spark offer, even using commodity hardware. Extremely large-scale COVID-19 research has also utilised some of the world's fastest supercomputers, such as IBM's SUMMIT -- for ensemble docking high-throughput screening against SARS-CoV-2 targets for drug-repurposing, and high-throughput gene analysis -- and Sentinel, an XPE-Cray based system used to explore natural products. Grid computing has facilitated the formation of the world's first Exascale grid computer. This has accelerated COVID-19 research in molecular dynamics simulations of SARS-CoV-2 spike protein interactions through massively-parallel computation and was performed with over 1 million volunteer computing devices using the Folding@home platform. Grids and clouds both can also be used for international collaboration by enabling access to important datasets and providing services that allow researchers to focus on research rather than on time-consuming data-management tasks

Comparative Study Of Implementing The On-Premises and Cloud Business Intelligence On Business Problems In a Multi-National Software Development Company

Internship Report presented as the partial requirement for obtaining a Master's degree in Information Management, specialization in Knowledge Management and Business IntelligenceNowadays every enterprise wants to be competitive. In the last decade, the data volumes are increased dramatically. As each year data in the market increases, the ability to extract, analyze and manage the data become the backbone condition for the organization to be competitive. In this condition, organizations need to adapt their technologies to the new business reality in order to be competitive and provide new solutions that meet new requests. Business Intelligence by the main definition is the ability to extract analyze and manage the data through which an organization gain a competitive advantage. Before using this approach, it’s important to decide on which computing system it will base on, considering the volume of data, business context of the organization and technologies requirements of the market. In the last 10 years, the popularity of cloud computing increased and divided the computing Systems into On-Premises and cloud. The cloud benefits are based on providing scalability, availability and fewer costs. On another hand, traditional On-Premises provides independence of software configuration, control over data and high security. The final decision as to which computing paradigm to follow in the organization it’s not an easy task as well as depends on the business context of the organization, and the characteristics of the performance of the current On-Premises systems in business processes. In this case, Business Intelligence functions and requires in-depth analysis in order to understand if cloud computing technologies could better perform in those processes than traditional systems. The objective of this internship is to conduct a comparative study between 2 computing systems in Business Intelligence routine functions. The study will compare the On-Premises Business Intelligence Based on Oracle Architecture with Cloud Business Intelligence based on Google Cloud Services. A comparative study will be conducted through participation in activities and projects in the Business Intelligence department, of a company that develops software digital solutions to serve the telecommunications market for 12 months, as an internship student in the 2nd year of a master’s degree in Information Management, with a specialization in Knowledge Management and Business Intelligence at Nova Information Management School (NOVA IMS)

Nanoinformatics: a new area of research in nanomedicine

Over a decade ago, nanotechnologists began research on applications of nanomaterials for medicine. This research has revealed a wide range of different challenges, as well as many opportunities. Some of these challenges are strongly related to informatics issues, dealing, for instance, with the management and integration of heterogeneous information, defining nomenclatures, taxonomies and classifications for various types of nanomaterials, and research on new modeling and simulation techniques for nanoparticles. Nanoinformatics has recently emerged in the USA and Europe to address these issues. In this paper, we present a review of nanoinformatics, describing its origins, the problems it addresses, areas of interest, and examples of current research initiatives and informatics resources. We suggest that nanoinformatics could accelerate research and development in nanomedicine, as has occurred in the past in other fields. For instance, biomedical informatics served as a fundamental catalyst for the Human Genome Project, and other genomic and ?omics projects, as well as the translational efforts that link resulting molecular-level research to clinical problems and findings

Nanoinformatics: a new area of research in nanomedicine

pre-printAbstract: Over a decade ago, nanotechnologists began research on applications of nanomaterials for medicine. This research has revealed a wide range of different challenges, as well as many opportunities. Some of these challenges are strongly related to informatics issues, dealing, for instance, with the management and integration of heterogeneous information, defining nomenclatures, taxonomies and classifications for various types of nanomaterials, and research on new modeling and simulation techniques for nanoparticles. Nanoinformatics has recently emerged in the USA and Europe to address these issues. In this paper, we present a review of nanoinformatics, describing its origins, the problems it addresses, areas of interest, and examples of current research initiatives and informatics resources. We suggest that nanoinformatics could accelerate research and development in nanomedicine, as has occurred in the past in other fields. For instance, biomedical informatics served as a fundamental catalyst for the Human Genome Project, and other genomic and -omics projects, as well as the translational efforts that link resulting molecular-level research to clinical problems and findings