Windows .NET Network Distributed Basic Local Alignment Search Toolkit (W.ND-BLAST)

BACKGROUND: BLAST is one of the most common and useful tools for Genetic Research. This paper describes a software application we have termed Windows .NET Distributed Basic Local Alignment Search Toolkit (W.ND-BLAST), which enhances the BLAST utility by improving usability, fault recovery, and scalability in a Windows desktop environment. Our goal was to develop an easy to use, fault tolerant, high-throughput BLAST solution that incorporates a comprehensive BLAST result viewer with curation and annotation functionality. RESULTS: W.ND-BLAST is a comprehensive Windows-based software toolkit that targets researchers, including those with minimal computer skills, and provides the ability increase the performance of BLAST by distributing BLAST queries to any number of Windows based machines across local area networks (LAN). W.ND-BLAST provides intuitive Graphic User Interfaces (GUI) for BLAST database creation, BLAST execution, BLAST output evaluation and BLAST result exportation. This software also provides several layers of fault tolerance and fault recovery to prevent loss of data if nodes or master machines fail. This paper lays out the functionality of W.ND-BLAST. W.ND-BLAST displays close to 100% performance efficiency when distributing tasks to 12 remote computers of the same performance class. A high throughput BLAST job which took 662.68 minutes (11 hours) on one average machine was completed in 44.97 minutes when distributed to 17 nodes, which included lower performance class machines. Finally, there is a comprehensive high-throughput BLAST Output Viewer (BOV) and Annotation Engine components, which provides comprehensive exportation of BLAST hits to text files, annotated fasta files, tables, or association files. CONCLUSION: W.ND-BLAST provides an interactive tool that allows scientists to easily utilizing their available computing resources for high throughput and comprehensive sequence analyses. The install package for W.ND-BLAST is freely downloadable from . With registration the software is free, installation, networking, and usage instructions are provided as well as a support forum

Research and Development Workstation Environment: the new class of Current Research Information Systems

Against the backdrop of the development of modern technologies in the field of scientific research the new class of Current Research Information Systems (CRIS) and related intelligent information technologies has arisen. It was called - Research and Development Workstation Environment (RDWE) - the comprehensive problem-oriented information systems for scientific research and development lifecycle support. The given paper describes design and development fundamentals of the RDWE class systems. The RDWE class system's generalized information model is represented in the article as a three-tuple composite web service that include: a set of atomic web services, each of them can be designed and developed as a microservice or a desktop application, that allows them to be used as an independent software separately; a set of functions, the functional filling-up of the Research and Development Workstation Environment; a subset of atomic web services that are required to implement function of composite web service. In accordance with the fundamental information model of the RDWE class the system for supporting research in the field of ontology engineering - the automated building of applied ontology in an arbitrary domain area, scientific and technical creativity - the automated preparation of application documents for patenting inventions in Ukraine was developed. It was called - Personal Research Information System. A distinctive feature of such systems is the possibility of their problematic orientation to various types of scientific activities by combining on a variety of functional services and adding new ones within the cloud integrated environment. The main results of our work are focused on enhancing the effectiveness of the scientist's research and development lifecycle in the arbitrary domain area.Comment: In English, 13 pages, 1 figure, 1 table, added references in Russian. Published. Prepared for special issue (UkrPROG 2018 conference) of the scientific journal "Problems of programming" (Founder: National Academy of Sciences of Ukraine, Institute of Software Systems of NAS Ukraine

Proceedings of the NSSDC Conference on Mass Storage Systems and Technologies for Space and Earth Science Applications

The proceedings of the National Space Science Data Center Conference on Mass Storage Systems and Technologies for Space and Earth Science Applications held July 23 through 25, 1991 at the NASA/Goddard Space Flight Center are presented. The program includes a keynote address, invited technical papers, and selected technical presentations to provide a broad forum for the discussion of a number of important issues in the field of mass storage systems. Topics include magnetic disk and tape technologies, optical disk and tape, software storage and file management systems, and experiences with the use of a large, distributed storage system. The technical presentations describe integrated mass storage systems that are expected to be available commercially. Also included is a series of presentations from Federal Government organizations and research institutions covering their mass storage requirements for the 1990's

Complex macrocycle exploration: parallel, heuristic, and constraint-based conformer generation using ForceGen.

ForceGen is a template-free, non-stochastic approach for 2D to 3D structure generation and conformational elaboration for small molecules, including both non-macrocycles and macrocycles. For conformational search of non-macrocycles, ForceGen is both faster and more accurate than the best of all tested methods on a very large, independently curated benchmark of 2859 PDB ligands. In this study, the primary results are on macrocycles, including results for 431 unique examples from four separate benchmarks. These include complex peptide and peptide-like cases that can form networks of internal hydrogen bonds. By making use of new physical movements ("flips" of near-linear sub-cycles and explicit formation of hydrogen bonds), ForceGen exhibited statistically significantly better performance for overall RMS deviation from experimental coordinates than all other approaches. The algorithmic approach offers natural parallelization across multiple computing-cores. On a modest multi-core workstation, for all but the most complex macrocycles, median wall-clock times were generally under a minute in fast search mode and under 2 min using thorough search. On the most complex cases (roughly cyclic decapeptides and larger) explicit exploration of likely hydrogen bonding networks yielded marked improvements, but with calculation times increasing to several minutes and in some cases to roughly an hour for fast search. In complex cases, utilization of NMR data to constrain conformational search produces accurate conformational ensembles representative of solution state macrocycle behavior. On macrocycles of typical complexity (up to 21 rotatable macrocyclic and exocyclic bonds), design-focused macrocycle optimization can be practically supported by computational chemistry at interactive time-scales, with conformational ensemble accuracy equaling what is seen with non-macrocyclic ligands. For more complex macrocycles, inclusion of sparse biophysical data is a helpful adjunct to computation

The Architecture of an Autonomic, Resource-Aware, Workstation-Based Distributed Database System

Distributed software systems that are designed to run over workstation machines within organisations are termed workstation-based. Workstation-based systems are characterised by dynamically changing sets of machines that are used primarily for other, user-centric tasks. They must be able to adapt to and utilize spare capacity when and where it is available, and ensure that the non-availability of an individual machine does not affect the availability of the system. This thesis focuses on the requirements and design of a workstation-based database system, which is motivated by an analysis of existing database architectures that are typically run over static, specially provisioned sets of machines. A typical clustered database system -- one that is run over a number of specially provisioned machines -- executes queries interactively, returning a synchronous response to applications, with its data made durable and resilient to the failure of machines. There are no existing workstation-based databases. Furthermore, other workstation-based systems do not attempt to achieve the requirements of interactivity and durability, because they are typically used to execute asynchronous batch processing jobs that tolerate data loss -- results can be re-computed. These systems use external servers to store the final results of computations rather than workstation machines. This thesis describes the design and implementation of a workstation-based database system and investigates its viability by evaluating its performance against existing clustered database systems and testing its availability during machine failures.Comment: Ph.D. Thesi