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At least 613 records · Page 34

RCSB Protein Data bank: Tools for visualizing and understanding biological macromolecules in 3D

Abstract Now in its 52nd year of continuous operations, the Protein Data Bank (PDB) is the premiere open‐access global archive housing three‐dimensional (3D) biomolecular structure data. It is jointly managed by the Worldwide Protein Data Bank (wwPDB) partnership. The Research Collaboratory for Structural Bioinformatics Protein Data Bank (RCSB PDB) is funded by the National Science Foundation, National Institutes of Health, and US Department of Energy and serves as the US data center for the wwPDB. RCSB PDB is also responsible for the security of PDB data in its role as wwPDB‐designated Archive Keeper. Every year, RCSB PDB serves tens of thousands of depositors of 3D macromolecular structure data (coming from macromolecular crystallography, nuclear magnetic resonance spectroscopy, electron microscopy, and micro‐electron diffraction). The RCSB PDB research‐focused web portal ( RCSB.org ) makes PDB data available at no charge and without usage restrictions to many millions of PDB data consumers around the world. The RCSB PDB training, outreach, and education web portal ( PDB101.RCSB.org ) serves nearly 700 K educators, students, and members of the public worldwide. This invited Tools Issue contribution describes how RCSB PDB (i) is organized; (ii) works with wwPDB partners to process new depositions; (iii) serves as the wwPDB‐designated Archive Keeper; (iv) enables exploration and 3D visualization of PDB data via RCSB.org ; and (v) supports training, outreach, and education via PDB101.RCSB.org . New tools and features at RCSB.org are presented using examples drawn from high‐resolution structural studies of proteins relevant to treatment of human cancers by targeting immune checkpoints.

59 BASIC BIOLOGICAL SCIENCES↗

gRNA-SeqRET: a universal tool for targeted and genome-scale gRNA design and sequence extraction for prokaryotes and eukaryotes

High-throughput genetic screening is frequently employed to rapidly associate gene with phenotype and establish sequence-function relationships. With the advent of CRISPR technology, and the ability to functionally interrogate previously genetically recalcitrant organisms, non-model organisms can be investigated using pooled guide RNA (gRNA) libraries and sequencing-based assays to quantitatively assess fitness of every targeted locus in parallel. To aid the construction of pooled gRNA assemblies, we have developed an in silico design workflow for gRNA selection using the gRNA Sequence Region Extraction Tool (gRNA-SeqRET). Built upon the previously developed CCTop, gRNA-SeqRET enables automated, scalable design of gRNA libraries that target user-specified regions or whole genomes of any prokaryote or eukaryote. Additionally, gRNA-SeqRET automates the bulk extraction of any regions of sequence relative to genes or other features, aiding in the design of homology arms for insertion or deletion constructs. We also assess in silico the application of a designed gRNA library to other closely related genomes and demonstrate that for very closely related organisms Average Nucleotide Identity (ANI) > 95% a large fraction of the library may be of relevance. The gRNA-SeqRET web application pipeline can be accessed at https://grna.jgi.doe.gov. The source code is comprised of freely available software tools and customized Python scripts, and is available at https://bitbucket.org/berkeleylab/grnadesigner/src/master/ under a modified BSD open-source license (https://bitbucket.org/berkeleylab/grnadesigner).

59 BASIC BIOLOGICAL SCIENCES↗

Using PHP/MySQL to Manage Potential Mass Impacts

This paper presents a new application using commercially available software to manage mass properties for spaceflight vehicles. PHP/MySQL(PHP: Hypertext Preprocessor and My Structured Query Language) are a web scripting language and a database language commonly used in concert with each other. They open up new opportunities to develop cutting edge mass properties tools, and in particular, tools for the management of potential mass impacts (threats and opportunities). The paper begins by providing an overview of the functions and capabilities of PHP/MySQL. The focus of this paper is on how PHP/MySQL are being used to develop an advanced "web accessible" database system for identifying and managing mass impacts on NASA's Ares I Upper Stage program, managed by the Marshall Space Flight Center. To fully describe this application, examples of the data, search functions, and views are provided to promote, not only the function, but the security, ease of use, simplicity, and eye-appeal of this new application. This paper concludes with an overview of the other potential mass properties applications and tools that could be developed using PHP/MySQL. The premise behind this paper is that PHP/MySQL are software tools that are easy to use and readily available for the development of cutting edge mass properties applications. These tools are capable of providing "real-time" searching and status of an active database, automated report generation, and other capabilities to streamline and enhance mass properties management application. By using PHP/MySQL, proven existing methods for managing mass properties can be adapted to present-day information technology to accelerate mass properties data gathering, analysis, and reporting, allowing mass property management to keep pace with today's fast-pace design and development processes.

Hager, Benjamin I.↗

RCSB Protein Data Bank: Celebrating 50 years of the PDB with new tools for understanding and visualizing biological macromolecules in 3D

We report the Research Collaboratory for Structural Bioinformatics Protein Data Bank (RCSB PDB), funded by the US National Science Foundation, National Institutes of Health, and Department of Energy, has served structural biologists and Protein Data Bank (PDB) data consumers worldwide since 1999. RCSB PDB, a founding member of the Worldwide Protein Data Bank (wwPDB) partnership, is the US data center for the global PDB archive housing biomolecular structure data. RCSB PDB is also responsible for the security of PDB data, as the wwPDB-designated Archive Keeper. Annually, RCSB PDB serves tens of thousands of three-dimensional (3D) macromolecular structure data depositors (using macromolecular crystallography, nuclear magnetic resonance spectroscopy, electron microscopy, and micro-electron diffraction) from all inhabited continents. RCSB PDB makes PDB data available from its research-focused RCSB.org web portal at no charge and without usage restrictions to millions of PDB data consumers working in every nation and territory worldwide. In addition, RCSB PDB operates an outreach and education PDB101.RCSB.org web portal that was used by more than 800,000 educators, students, and members of the public during calendar year 2020. This invited Tools Issue contribution describes (i) how the archive is growing and evolving as new experimental methods generate ever larger and more complex biomolecular structures; (ii) the importance of data standards and data remediation in effective management of the archive and facile integration with more than 50 external data resources; and (iii) new tools and features for 3D structure analysis and visualization made available during the past year via the RCSB.org web portal.

59 BASIC BIOLOGICAL SCIENCES↗

An Automated Method for Identifying Inconsistencies within Diagrammatic Software Requirements Specifications

The development of large-scale, composite software in a geographically distributed environment is an evolutionary process. Often, in such evolving systems, striving for consistency is complicated by many factors, because development participants have various locations, skills, responsibilities, roles, opinions, languages, terminology and different degrees of abstraction they employ. This naturally leads to many partial specifications or viewpoints. These multiple views on the system being developed usually overlap. From another aspect, these multiple views give rise to the potential for inconsistency. Existing CASE tools do not efficiently manage inconsistencies in distributed development environment for a large-scale project. Based on the ViewPoints framework the WHERE (Web-Based Hypertext Environment for requirements Evolution) toolkit aims to tackle inconsistency management issues within geographically distributed software development projects. Consequently, WHERE project helps make more robust software and support software assurance process. The long term goal of WHERE tools aims to the inconsistency analysis and management in requirements specifications. A framework based on Graph Grammar theory and TCMJAVA toolkit is proposed to detect inconsistencies among viewpoints. This systematic approach uses three basic operations (UNION, DIFFERENCE, INTERSECTION) to study the static behaviors of graphic and tabular notations. From these operations, subgraphs Query, Selection, Merge, Replacement operations can be derived. This approach uses graph PRODUCTIONS (rewriting rules) to study the dynamic transformations of graphs. We discuss the feasibility of implementation these operations. Also, We present the process of porting original TCM (Toolkit for Conceptual Modeling) project from C++ to Java programming language in this thesis. A scenario based on NASA International Space Station Specification is discussed to show the applicability of our approach. Finally, conclusion and future work about inconsistency management issues in WHERE project will be summarized.

Zhang, Zhong↗

Virtual Environment Design for Low/Zero Visibility Tower Tools

This paper describes prototype software for three-dimensional display of aircraft movement based on realtime radar and other Air Traffic Control (ATC) information. This prototype can be used to develop operational tools for controllers in ATC Towers who cannot view aircraft in low or zero visibility (LZV) weather conditions. The controller could also use the software to arbitrarily reposition his virtual eyepoint to overcome physical obstructions or increase situation awareness. The LZV Tower tool prototype consists of server and client components. The server interfaces to operational ATC radar and communications systems, sending processed data to a client process written in java. This client process runs under Netscape Communicator to provide an interactive perspective display of aircraft in the airport environment. Prototype VRML airport models were derived from 3-D databases used in FAA-certified high fidelity flight-simulators. The web-based design offers potential efficiency increases and decreased costs in the development and deployment of operational LZV Tower tools.

Reisman, Ron↗

Vision and Development of a Design, Implementation, and Verification Automation (DIVA) Software Platform for DNA Construction

Abstract DNA construction, while a prerequisite to many biological endeavors, is often a time-consuming distraction from an individual’s primary research objectives. We envisioned that with the right software infrastructure and cultural mindset, a single person could execute in parallel the batched DNA construction tasks of an entire research institute, at scales realizing efficiency gains through process and laboratory automation. In pursuit of this vision, we developed the Design, Implementation, and Verification Automation (DIVA) software platform. DIVA’s web interface enables researchers to design DNA constructs (using visual biological computer-aided design tools and biological parts repositories), submit designs for construction to dedicated staff, and track DNA construction as it progresses. DIVA supports the dedicated staff through the DNA construction process and records both successful and unsuccessful attempts toward improving the overall process. The platform is publicly available at public-diva.jbei.org and its open-source code through github.com/JBEI/DIVA.

Plahar, Hector [DOE Agile BioFoundry , , ,; DOE Jo↗

TR-XPS Realtime Analysis Tool (ArroyoXPS) v0.1

The ALS has developed a Time-Resolved X-ray Photoelectron Spectroscopy (TR-XPS) technique, which involves applying a specific pattern of voltage curves to a sample while measuring XPS peaks. This pattern is repeated over multiple cycles, and changes in the material's response provide valuable scientific insights. Traditionally, file-based analysis workflows have been used: scans are run for a predetermined time, and after one or more scans are complete, calculations are made. ArroyoXPS changes this by offering in-experiment scan and analysis, allowing researchers to gain insights before a scan is finished. This enables them to adjust experimental parameters quickly, potentially saving valuable beamtime. ArroyoXPS includes tools for integrating with beamline control systems, performing analysis, and visualizing scan data in a web browser.

McReynolds, Dylan [Lawrence Berkeley National Labo↗

Defining the Core Archive Data Standards of the International Planetary Data Alliance (IPDA)

A goal of the International Planetary Data Alliance (lPDA) is to develop a set of archive data standards that enable the sharing of scientific data across international agencies and missions. To help achieve this goal, the IPDA steering committee initiated a six month proj ect to write requirements for and draft an information model based on the Planetary Data System (PDS) archive data standards. The project had a special emphasis on data formats. A set of use case scenarios were first developed from which a set of requirements were derived for the IPDA archive data standards. The special emphasis on data formats was addressed by identifying data formats that have been used by PDS nodes and other agencies in the creation of successful data sets for the Planetary Data System (PDS). The dependency of the IPDA information model on the PDS archive standards required the compilation of a formal specification of the archive standards currently in use by the PDS. An ontology modelling tool was chosen to capture the information model from various sources including the Planetary Science Data Dictionary [I] and the PDS Standards Reference [2]. Exports of the modelling information from the tool database were used to produce the information model document using an object-oriented notation for presenting the model. The tool exports can also be used for software development and are directly accessible by semantic web applications.

ontology↗

Constructing Data Albums for Significant Severe Weather Events

There is need in the research community for weather-related case studies to improve prediction of and recovery after convective thunderstorms that produce damaging winds, hail, and tornadoes. One of the largest continuing challenges in any Earth Science investigation is the discovery of and access to useful science content from the increasingly large volumes of available Earth Science data. The Information Technology and Systems Center at the University of Alabama in Huntsville has developed a software system called Noesis 2.0 that can be used to produce Data Albums for weather events relevant to NASA Earth Science researchers. Noesis is an Internet search tool that combines relevant storm research, pictures and videos of an event or event aftermath, web pages containing news reports and official storm summaries, background information about damage, injuries, and deaths, and NASA datasets from field campaigns and satellites into a "one-stop shop" database. The Data Album concept has been previously applied to hurricane cases from 2010 to present. The objective of this paper is to extend that Hurricane Data Album concept to focus on development of an ontology for significant severe weather to aid in selecting appropriate NASA datasets for inclusion in a severe weather Data Album. Recent severe weather events in Moore and El Reno, Oklahoma will be analyzed as an example of how these events can be incorporated into a Data Album.

Greene, Ethan↗

NASA's Solar System Treks: Online Portals for Planetary Mapping and Modeling

NASA's Solar System Treks are a suite of web-based of lunar and planetary mapping and modeling portals providing interactive visualization and analysis tools enabling mission planners, planetary scientists, students, and the general public to access mapped lunar data products from past and current missions for the Moon, Mars, Vesta, and more. New portals for additional planetary bodies are being planned. This presentation will recap significant enhancements to these toolsets during the past year and look ahead to future features and releases. Moon Trek is a new portal replacing its predecessor, the Lunar Mapping and Modeling Portal (LMMP), that significantly upgrades and builds upon the capabilities of LMMP. It features greatly improved navigation, 3D visualization, fly-overs, performance, and reliability. Additional data products and tools continue to be added. These include both generalized products as well as polar data products specifically targeting potential sites for NASA's Resource Prospector mission as well as for missions being planned by NASA's international partners. The latest release of Mars Trek includes new tools and data products requested by NASA's Planetary Science Division to support site selection and analysis for Mars Human Landing Exploration Zone Sites. Also being given very high priority by NASA Headquarters is Mars Trek's use as a means to directly involve the public in upcoming missions, letting them explore the areas the agency is focusing upon, understand what makes these sites so fascinating, follow the selection process, and get caught up in the excitement of exploring Mars. Phobos Trek, the latest effort in the Solar System Treks suite, is being developed in coordination with the International Phobos/Deimos Landing Site Working Group, with landing site selection and analysis for JAXA's MMX (Martian Moons eXploration) mission as a primary driver.

Day, Brian↗

Toward a More Flexible Web-Based Framework for Multidisciplinary Design

In today's competitive environment, both industry and government agencies are under pressure to reduce the time and cost of multidisciplinary design projects. New tools have been introduced to assist in this process by facilitating the integration of and communication among diverse disciplinary codes. One such tool, a framework for multidisciplinary design, is defined as a hardware-software architecture that enables integration, execution, and communication among diverse disciplinary processes. An examination of current frameworks reveals weaknesses in various areas, such as sequencing, monitoring, controlling, and displaying the design process. The objective of this research is to explore how Web technology can improve these areas of weakness and lead toward a more flexible framework. This article describes a Web-based system that optimizes and controls the execution sequence of design processes in addition to monitoring the project status and displaying the design results.

Rogers, J. L.↗

Federated Giovanni: A Distributed Web Service for Analysis and Visualization of Remote Sensing Data

The Geospatial Interactive Online Visualization and Analysis Interface (Giovanni) is a popular tool for users of the Goddard Earth Sciences Data and Information Services Center (GES DISC) and has been in use for over a decade. It provides a wide variety of algorithms and visualizations to explore large remote sensing datasets without having to download the data and without having to write readers and visualizers for it. Giovanni is now being extended to enable its capabilities at other data centers within the Earth Observing System Data and Information System (EOSDIS). This Federated Giovanni will allow four other data centers to add and maintain their data within Giovanni on behalf of their user community. Those data centers are the Physical Oceanography Distributed Active Archive Center (PO.DAAC), MODIS Adaptive Processing System (MODAPS), Ocean Biology Processing Group (OBPG), and Land Processes Distributed Active Archive Center (LP DAAC). Three tiers are supported: Tier 1 (GES DISC-hosted) gives the remote data center a data management interface to add and maintain data, which are provided through the Giovanni instance at the GES DISC. Tier 2 packages Giovanni up as a virtual machine for distribution to and deployment by the other data centers. Data variables are shared among data centers by sharing documents from the Solr database that underpins Giovanni's data management capabilities. However, each data center maintains their own instance of Giovanni, exposing the variables of most interest to their user community. Tier 3 is a Shared Source model, in which the data centers cooperate to extend the infrastructure by contributing source code.

Giovanni↗

Machine Aided Indexing and the NASA Thesaurus

Machine Aided Indexing (MAI) is a Web-based application program for aiding the indexing of literature in the NASA Scientific and Technical Information (STI) Database. MAI was designed to be a convenient, fully interactive tool for determining the subject matter of documents and identifying keywords. The heart of MAI is a natural-language processor that accepts, as input, any user-supplied text, including abstracts, full documents, and Web pages. Within seconds, the text is analyzed and a ranked list of terms is generated. The 17,800 terms of the NASA Thesaurus serve as the foundation of the knowledge base used by MAI. The NASA Thesaurus defines a standard vocabulary, the use of which enables MAI to assist in ensuring that STI documents are uniformly and consistently accessible. Of particular interest to traditional users of the NASA Thesaurus, MAI incorporates a fully searchable thesaurus display module that affords word-search and hierarchy- navigation capabilities that make it much easier and less time-consuming to look up terms and browse, relative to lookup and browsing in older print and Portable Document Format (PDF) digital versions of the Thesaurus. In addition, because MAI is centrally hosted, the Thesaurus data are always current.

vonOfenheim, Bill↗

NASA Power: Global Solar Insolation, Meteorological Parameter Data, and Web Services to Support Sustainable Building Design and Operations

The buildings industry is currently striving to adopt green solutions to make infrastructure more energy-efficient in order to meet the 2050 net-zero climate goals. This planning requires reliable environmental datasets that are crucial in designing, building, and maintaining our world’s-built environment, as well as other energy-related processes and investments. This webinar for the National Institute of Building Sciences provides an overview of NASA’s Prediction Of Worldwide Energy Resources (POWER) Project that informs decision-making and development for sustainable building design and operations by enabling public open discovery, efficient access, and convenient distribution of NASA’s Earth Observations and global atmospheric model datasets. POWER’s datastore is comprised of solar radiation and surface meteorology parameters, spanning nearly 40 years of hourly data, that are easily accessible via several access methods and tools to support three focus areas: 1) renewable energy deployment and management, 2) sustainable infrastructure, and 3) agroclimatology applications. POWER and NASA Earth Science both plan future data parameters, updated tools, and improved observations that could directly support U.S. and international sustainable development goals, climate strategies, and building information modeling. To this end, solar data from several NASA projects and meteorological data from NASA assimilation models have already been reformatted and disseminated to the public via a user-friendly web GIS-enabled based data portal through the POWER Project. POWER data is analysis-ready and accessible through an Application Programming Interface (API), ArcGIS Image Services, and the project’s Data Access Viewer enhanced (DAVe), an interactive online tool. The POWER DAVe also features data consistent with ASHRAE Climate Design Conditions and has developed web image services showing Building Climate Zones and their variability. Through those tools, the data can be downloaded into multiple formats that support the infrastructure community, including CSV and Energy Plus Weather (EPW). POWER’s entire data product catalog is available through Amazon Web Services (AWS) Open Data Registry (ODR) via a free and publicly accessible Simple Storage Service (S3). This webinar provides a full overview of the NASA POWER Project's data and services developed in collaboration with the sustainable infrastructure community. Examples of how the renewable energy and building communities have utilized POWER data products to make decisions and a preview of future data product expansion, including climate projections, and web services will also be provided. Additionally, use case stories from our broad community of users will be presented.

Paul W. Stackhouse↗

Using Time Series Data Products to Support ASHRAE’s Historic and Future Climate Data Needs through NASA’s POWER Web Services

To address the data needs for resilience and sustainability of building systems within ASHRAE, the NASA Prediction of Worldwide Energy Resource (POWER) project facilitates the use of NASA Earth Science data on a long-term, global scale. Solar data from several NASA projects and meteorological data from NASA assimilation models have been reformatted and disseminated to the public via a user friendly web GIS-enabled based data portal (https://power.larc.nasa.gov) in selectable data formats, immediately amenable to key industry wide decision support tools such as EnergyPlus. Time series of potential climate conditions from downscaled climate simulations are being made available for similar statistics and formats. An emphasis is placed upon obtaining and utilizing time series data to conduct analysis of building system performance for current and planning building systems for energy savings and greenhouse gas emissions. This presentation has the learning following learning objectives for the ASHRAE community: 1) Learn how NASA POWER’s web service suite can provide supplementary solar and surface meteorological data parameters, including a discussion of uncertainty. 2) Learn how downscaled climate scenario information can be provided to evaluate potential future requirements. The presentation is part of a forum entitled, "Weather Data for Large-Scale Building Energy Modeling".

time series↗

A Web-Based Monitoring System for Multidisciplinary Design Projects

In today's competitive environment, both industry and government agencies are under pressure to reduce the time and cost of multidisciplinary design projects. New tools have been introduced to assist in this process by facilitating the integration of and communication among diverse disciplinary codes. One such tool, a framework for multidisciplinary computational environments, is defined as a hardware and software architecture that enables integration, execution, and communication among diverse disciplinary processes. An examination of current frameworks reveals weaknesses in various areas, such as sequencing, displaying, monitoring, and controlling the design process. The objective of this research is to explore how Web technology, integrated with an existing framework, can improve these areas of weakness. This paper describes a Web-based system that optimizes and controls the execution sequence of design processes; and monitors the project status and results. The three-stage evolution of the system with increasingly complex problems demonstrates the feasibility of this approach.

Rogers, James L.↗

CRISPR-COPIES: an in silico platform for discovery of neutral integration sites for CRISPR/Cas-facilitated gene integration

Abstract The CRISPR/Cas system has emerged as a powerful tool for genome editing in metabolic engineering and human gene therapy. However, locating the optimal site on the chromosome to integrate heterologous genes using the CRISPR/Cas system remains an open question. Selecting a suitable site for gene integration involves considering multiple complex criteria, including factors related to CRISPR/Cas-mediated integration, genetic stability, and gene expression. Consequently, identifying such sites on specific or different chromosomal locations typically requires extensive characterization efforts. To address these challenges, we have developed CRISPR-COPIES, a COmputational Pipeline for the Identification of CRISPR/Cas-facilitated intEgration Sites. This tool leverages ScaNN, a state-of-the-art model on the embedding-based nearest neighbor search for fast and accurate off-target search, and can identify genome-wide intergenic sites for most bacterial and fungal genomes within minutes. As a proof of concept, we utilized CRISPR-COPIES to characterize neutral integration sites in three diverse species: Saccharomyces cerevisiae, Cupriavidus necator, and HEK293T cells. In addition, we developed a user-friendly web interface for CRISPR-COPIES (https://biofoundry.web.illinois.edu/copies/). We anticipate that CRISPR-COPIES will serve as a valuable tool for targeted DNA integration and aid in the characterization of synthetic biology toolkits, enable rapid strain construction to produce valuable biochemicals, and support human gene and cell therapy applications.

59 BASIC BIOLOGICAL SCIENCES↗