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1. ROTDIF-web and ALTENS: GenApp-based Science Gateways for Biomolecular Nuclear Magnetic Resonance (NMR) Data Analysis and Structure Modeling

   https://doi.org/10.17605/OSF.IO/T4GKH  

   Chen, Yuexi ; Jeong, Cheol ; Savelyev, Alexey ; Krueger, Susan ; Curtis, Joseph E ; Brookes, Emre H ; Fushman, David ( September 2019 , Gateways 2019)

   Proteins and nucleic acids participate in essentially every biochemical process in living organisms, and the elucidation of their structure and motions is essential for our understanding how these molecular machines perform their function. Nuclear Magnetic Resonance (NMR) spectroscopy is a powerful versatile technique that provides critical information on the molecular structure and dynamics. Spin-relaxation data are used to determine the overall rotational diffusion and local motions of biological macromolecules, while residual dipolar couplings (RDCs) reveal local and long-range structural architecture of these molecules and their complexes. This information allows researchers to refine structures of proteins and nucleic acids and providesmore »restraints for molecular docking. Several software packages have been developed by NMR researchers in order to tackle the complicated experimental data analysis and structure modeling. However, many of them are offline packages or command-line applications that require users to set up the run time environment and also to possess certain programming skills, which inevitably limits accessibility of this software to a broad scientific community. Here we present new science gateways designed for NMR/structural biology community that address these current limitations in NMR data analysis. Using the GenApp technology for scientific gateways (https://genapp.rocks), we successfully transformed ROTDIF and ALTENS, two offline packages for bio-NMR data analysis, into science gateways that provide advanced computational functionalities, cloud-based data management, and interactive 2D and 3D plotting and visualizations. Furthermore, these gateways are integrated with molecular structure visualization tools (Jmol) and with gateways/engines (SASSIE-web) capable of generating huge computer-simulated structural ensembles of proteins and nucleic acids. This enables researchers to seamlessly incorporate conformational ensembles into the analysis in order to adequately take into account structural heterogeneity and dynamic nature of biological macromolecules. ROTDIF-web offers a versatile set of integrated modules/tools for determining and predicting molecular rotational diffusion tensors and model-free characterization of bond dynamics in biomacromolecules and for docking of molecular complexes driven by the information extracted from NMR relaxation data. ALTENS allows characterization of the molecular alignment under anisotropic conditions, which enables researchers to obtain accurate local and long-range bond-vector restraints for refining 3-D structures of macromolecules and their complexes. We will describe our experience bringing our programs into GenApp and illustrate the use of these gateways for specific examples of protein systems of high biological significance. We expect these gateways to be useful to structural biologists and biophysicists as well as NMR community and to stimulate other researchers to share their scientific software in a similar way.« less
2. Chatbot Guided Domain-science Knowledge Discovery in a Science Gateway Application

   S. Sivarathri, S. ; Calyam, P. ; Zhang, Y. ; Pandey, A. ; Chen, C. ; Xu, D. ; Joshi, T. ; Nair, S.S. ( January 2019 , 14th Gateway Computing Environments Conference)

   Neuroscientists are increasingly relying on high performance/throughput computing resources for experimentation on voluminous data, analysis and visualization at multiple neural levels. Though current science gateways provide access to computing resources, datasets and tools specific to the disciplines, neuroscientists require guided knowledge discovery at various levels to accomplish their research/education tasks. The guidance can help them to navigate them through relevant publications, tools, topic associations and cloud platform options as they accomplish important research and education activities. To address this need and to spur research productivity and rapid learning platform development, we present “OnTimeRecommend”, a novel recommender system that comprises ofmore »several integrated recommender modules through RESTful web services. We detail a neuroscience use case in a CyNeuro science gateway, and show how the OnTimeRecommend design can enable novice/expert user interfaces, as well as template-driven control of heterogeneous cloud resources.« less
3. Measuring success for a future vision: Defining impact in science gateways/virtual research environments

   https://doi.org/10.1002/cpe.6099  

   Calyam, Prasad ; Wilkins‐Diehr, Nancy ; Miller, Mark ; Brookes, Emre H. ; Arora, Ritu ; Chourasia, Amit ; Jennewein, Douglas M. ; Nandigam, Viswanath ; Drew LaMar, M. ; Cleveland, Sean B. ; et al ( December 2020 , Concurrency and Computation: Practice and Experience)

   Walker, D. ; Stankovski, V. ; Kalyanam, R. (Ed.)

   Scholars worldwide leverage science gateways/virtual research environments (VREs) for a wide variety of research and education endeavors spanning diverse scientific fields. Evaluating the value of a given science gateway/VRE to its constituent community is critical in obtaining the financial and human resources necessary to sustain operations and increase adoption in the user community. In this article, we feature a variety of exemplar science gateways/VREs and detail how they define impact in terms of, for example, their purpose, operation principles, and size of user base. Further, the exemplars recognize that their science gateways/VREs will continuously evolve with technological advancements and standardsmore »in cloud computing platforms, web service architectures, data management tools and cybersecurity. Correspondingly, we present a number of technology advances that could be incorporated in next‐generation science gateways/VREs to enhance their scope and scale of their operations for greater success/impact. The exemplars are selected from owners of science gateways in the Science Gateways Community Institute (SGCI) clientele in the United States, and from the owners of VREs in the International Virtual Research Environment Interest Group (VRE‐IG) of the Research Data Alliance. Thus, community‐driven best practices and technology advances are compiled from diverse expert groups with an international perspective to envisage futuristic science gateway/VRE innovations.« less
4. Recommender-as-a-Service with Chatbot Guided Domain-science Knowledge Discovery in a Science Gateway

   https://doi.org/10.1002/cpe.6080  

   Vekaria, K. ; Calyam, P. ; Sivarathri, S. ; Wang, S. ; Zhang, Y. ; Pandey, A. ; Chen, C. ; Xu, D. ; Joshi, T. ; Nair, S.S. ( January 2020 , Wiley Concurrency and Computation: Practice and Experience)

   Scientists in disciplines such as neuroscience and bioinformatics are increasingly relying on science gateways for experimentation on voluminous data, as well as analysis and visualization in multiple perspectives. Though current science gateways provide easy access to computing resources, datasets and tools specific to the disciplines, scientists often use slow and tedious manual efforts to perform knowledge discovery to accomplish their research/education tasks. Recommender systems can provide expert guidance and can help them to navigate and discover relevant publications, tools, data sets, or even automate cloud resource configurations suitable for a given scientific task. To realize the potential of integration ofmore »recommenders in science gateways in order to spur research productivity,we present a novel “OnTimeRecommend" recommender system. The OnTimeRecommend comprises of several integrated recommender modules implemented as microservices that can be augmented to a science gateway in the form of a recommender-as-a-service. The guidance for use of the recommender modules in a science gateway is aided by a chatbot plug-in viz., Vidura Advisor. To validate our OnTimeRecommend, we integrate and show benefits for both novice and expert users in domain-specific knowledge discovery within two exemplar science gateways, one in neuroscience (CyNeuro) and the other in bioinformatics (KBCommons).« less
5. Reproducible Software Environment: a tool enabling computational reproducibility in geospace sciences and facilitating collaboration

   https://doi.org/10.1051/swsc/2020011  

   Bhatt, Asti ; Valentic, Todd ; Reimer, Ashton ; Lamarche, Leslie ; Reyes, Pablo ; Cosgrove, Russell ( January 2020 , Journal of Space Weather and Space Climate)

   The Reproducible Software Environment (Resen) is an open-source software tool enabling computationally reproducible scientific results in the geospace science community. Resen was developed as part of a larger project called the Integrated Geoscience Observatory (InGeO), which aims to help geospace researchers bring together diverse datasets from disparate instruments and data repositories, with software tools contributed by instrument providers and community members. The main goals of InGeO are to remove barriers in accessing, processing, and visualizing geospatially resolved data from multiple sources using methodologies and tools that are reproducible. The architecture of Resen combines two mainstream open source software tools, Dockermore »and JupyterHub, to produce a software environment that not only facilitates computationally reproducible research results, but also facilitates effective collaboration among researchers. In this technical paper, we discuss some challenges for performing reproducible science and a potential solution via Resen, which is demonstrated using a case study of a geospace event. Finally we discuss how the usage of mainstream, open-source technologies seems to provide a sustainable path towards enabling reproducible science compared to proprietary and closed-source software.« less