IBIOMES: managing and sharing biomolecular simulation data in a distributed environment.
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ABSTRACT:
SUBMITTER: Thibault JC
PROVIDER: S-EPMC8489555 | biostudies-literature |
REPOSITORIES: biostudies-literature
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Project description:BackgroundFew environments have been developed or deployed to widely share biomolecular simulation data or to enable collaborative networks to facilitate data exploration and reuse. As the amount and complexity of data generated by these simulations is dramatically increasing and the methods are being more widely applied, the need for new tools to manage and share this data has become obvious. In this paper we present the results of a process aimed at assessing the needs of the community for data representation standards to guide the implementation of future repositories for biomolecular simulations.ResultsWe introduce a list of common data elements, inspired by previous work, and updated according to feedback from the community collected through a survey and personal interviews. These data elements integrate the concepts for multiple types of computational methods, including quantum chemistry and molecular dynamics. The identified core data elements were organized into a logical model to guide the design of new databases and application programming interfaces. Finally a set of dictionaries was implemented to be used via SQL queries or locally via a Java API built upon the Apache Lucene text-search engine.ConclusionsThe model and its associated dictionaries provide a simple yet rich representation of the concepts related to biomolecular simulations, which should guide future developments of repositories and more complex terminologies and ontologies. The model still remains extensible through the decomposition of virtual experiments into tasks and parameter sets, and via the use of extended attributes. The benefits of a common logical model for biomolecular simulations was illustrated through various use cases, including data storage, indexing, and presentation. All the models and dictionaries introduced in this paper are available for download at http://ibiomes.chpc.utah.edu/mediawiki/index.php/Downloads.
| S-EPMC3915074 | biostudies-literature
Project description:MotivationTechnical advances have revolutionized the life sciences and researchers commonly face challenges associated with handling large amounts of heterogeneous digital data. The Findable, Accessible, Interoperable and Reusable (FAIR) principles provide a framework to support effective data management. However, implementing this framework is beyond the means of most researchers in terms of resources and expertise, requiring awareness of metadata, policies, community agreements and other factors such as vocabularies and ontologies.ResultsWe have developed the Globally Accessible Distributed Data Sharing (GADDS) platform to facilitate FAIR-like data-sharing in cross-disciplinary research collaborations. The platform consists of (i) a blockchain-based metadata quality control system, (ii) a private cloud-like storage system and (iii) a version control system. GADDS is built with containerized technologies, providing minimal hardware standards and easing scalability, and offers decentralized trust via transparency of metadata, facilitating data exchange and collaboration. As a use case, we provide an example implementation in engineered living material technology within the Hybrid Technology Hub at the University of Oslo.Availability and implementationDemo version available at https://github.com/pavelvazquez/GADDS.Supplementary informationSupplementary data are available at Bioinformatics online.
| S-EPMC9344842 | biostudies-literature
Project description:As the amount of data generated by biomolecular simulations dramatically increases, new tools need to be developed to help manage this data at the individual investigator or small research group level. In this paper, we introduce iBIOMES Lite, a lightweight tool for biomolecular simulation data indexing and summarization. The main goal of iBIOMES Lite is to provide a simple interface to summarize computational experiments in a setting where the user might have limited privileges and limited access to IT resources. A command-line interface allows the user to summarize, publish, and search local simulation data sets. Published data sets are accessible via static hypertext markup language (HTML) pages that summarize the simulation protocols and also display data analysis graphically. The publication process is customized via extensible markup language (XML) descriptors while the HTML summary template is customized through extensible stylesheet language (XSL). iBIOMES Lite was tested on different platforms and at several national computing centers using various data sets generated through classical and quantum molecular dynamics, quantum chemistry, and QM/MM. The associated parsers currently support AMBER, GROMACS, Gaussian, and NWChem data set publication. The code is available at https://github.com/jcvthibault/ibiomes .
| S-EPMC4076027 | biostudies-literature
Project description:CHARMM (Chemistry at HARvard Molecular Mechanics) is a highly versatile and widely used molecular simulation program. It has been developed over the last three decades with a primary focus on molecules of biological interest, including proteins, peptides, lipids, nucleic acids, carbohydrates, and small molecule ligands, as they occur in solution, crystals, and membrane environments. For the study of such systems, the program provides a large suite of computational tools that include numerous conformational and path sampling methods, free energy estimators, molecular minimization, dynamics, and analysis techniques, and model-building capabilities. The CHARMM program is applicable to problems involving a much broader class of many-particle systems. Calculations with CHARMM can be performed using a number of different energy functions and models, from mixed quantum mechanical-molecular mechanical force fields, to all-atom classical potential energy functions with explicit solvent and various boundary conditions, to implicit solvent and membrane models. The program has been ported to numerous platforms in both serial and parallel architectures. This article provides an overview of the program as it exists today with an emphasis on developments since the publication of the original CHARMM article in 1983.
| S-EPMC2810661 | biostudies-other
Project description:EEG-based Brain-computer interfaces (BCI) are facing basic challenges in real-world applications. The technical difficulties in developing truly wearable BCI systems that are capable of making reliable real-time prediction of users' cognitive states in dynamic real-life situations may seem almost insurmountable at times. Fortunately, recent advances in miniature sensors, wireless communication and distributed computing technologies offered promising ways to bridge these chasms. In this paper, we report an attempt to develop a pervasive on-line EEG-BCI system using state-of-art technologies including multi-tier Fog and Cloud Computing, semantic Linked Data search, and adaptive prediction/classification models. To verify our approach, we implement a pilot system by employing wireless dry-electrode EEG headsets and MEMS motion sensors as the front-end devices, Android mobile phones as the personal user interfaces, compact personal computers as the near-end Fog Servers and the computer clusters hosted by the Taiwan National Center for High-performance Computing (NCHC) as the far-end Cloud Servers. We succeeded in conducting synchronous multi-modal global data streaming in March and then running a multi-player on-line EEG-BCI game in September, 2013. We are currently working with the ARL Translational Neuroscience Branch to use our system in real-life personal stress monitoring and the UCSD Movement Disorder Center to conduct in-home Parkinson's disease patient monitoring experiments. We shall proceed to develop the necessary BCI ontology and introduce automatic semantic annotation and progressive model refinement capability to our system.
| S-EPMC4042686 | biostudies-literature
Project description:PurposePrivacy-protecting analytic and data-sharing methods that minimize the disclosure risk of sensitive information are increasingly important due to the growing interest in utilizing data across multiple sources. We conducted a simulation study to examine how avoiding sharing individual-level data in a distributed data network can affect analytic results.MethodsThe base scenario had four sites of varying sizes with 5% outcome incidence, 50% treatment prevalence, and seven confounders. We varied treatment prevalence, outcome incidence, treatment effect, site size, number of sites, and covariate distribution. Confounding adjustment was conducted using propensity score or disease risk score. We compared analyses of three types of aggregate-level data requested from sites: risk-set, summary-table, or effect-estimate data (meta-analysis) with benchmark results of analysis of pooled individual-level data. We assessed bias and precision of hazard ratio estimates as well as the accuracy of standard error estimates.ResultsAll the aggregate-level data-sharing approaches, regardless of confounding adjustment methods, successfully approximated pooled individual-level data analysis in most simulation scenarios. Meta-analysis showed minor bias when using inverse probability of treatment weights (IPTW) in infrequent exposure (5%), rare outcome (0.01%), and small site (5,000 patients) settings. SE estimates became less accurate for IPTW risk-set approach with less frequent exposure and for propensity score-matching meta-analysis approach with rare outcomes.ConclusionsOverall, we found that we can avoid sharing individual-level data and obtain valid results in many settings, although care must be taken with meta-analysis approach in infrequent exposure and rare outcome scenarios, particularly when confounding adjustment is performed with IPTW.
| S-EPMC6135666 | biostudies-literature
Project description:BackgroundStudying rare outcomes, new interventions and diverse populations often requires collaborations across multiple health research partners. However, transferring healthcare research data from one institution to another can increase the risk of data privacy and security breaches.MethodsA working group of multi-site research programmers evaluated the need for tools to support data security and data privacy. The group determined that data privacy support tools should: 1) allow for a range of allowable Protected Health Information (PHI); 2) clearly identify what type of data should be protected under the Health Insurance Portability and Accountability Act (HIPAA); and 3) help analysts identify which protected health information data elements are allowable in a given project and how they should be protected during data transfer. Based on these requirements we developed two performance support tools to support data programmers and site analysts in exchanging research data.ResultsThe first tool, a workplan template, guides the lead programmer through effectively communicating the details of multi-site programming, including how to run the program, what output the program will create, and whether the output is expected to contain protected health information. The second performance support tool is a checklist that site analysts can use to ensure that multi-site program output conforms to expectations and does not contain protected health information beyond what is allowed under the multi-site research agreements.ConclusionsTogether the two tools create a formal multi-site programming workflow designed to reduce the chance of accidental PHI disclosure.
| S-EPMC3851487 | biostudies-literature
Project description:The development of scientific predictive models has been of great interest over the decades. A scientific model is capable of forecasting domain outcomes without the necessity of performing expensive experiments. In particular, in combustion kinetics, the model can help improving the combustion facilities and the fuel efficiency reducing the pollutants. At the same time, the amount of available scientific data has increased and helped speeding up the continuous cycle of model improvement and validation. This has also opened new opportunities for leveraging a large amount of data to support knowledge extraction. However, experiments are affected by several data quality problems since they are a collection of information over several decades of research, each characterized by different representation formats and reasons of uncertainty. In this context, it is necessary to develop an automatic data ecosystem capable of integrating heterogeneous information sources while maintaining a quality repository. We present an innovative approach to data quality management from the chemical engineering domain, based on an available prototype of a scientific framework, SciExpeM, which has been significantly extended. We identified a new methodology from the model development research process that systematically extracts knowledge from the experimental data and the predictive model. In the paper, we show how our general framework could support the model development process, and save precious research time also in other experimental domains with similar characteristics, i.e., managing numerical data from experiments.
| S-EPMC8479200 | biostudies-literature
Project description:In this paper, we present efficient algorithms for generating hierarchical molecular skin meshes with decreasing size and guaranteed quality. Our algorithms generate a sequence of coarse meshes for both the surfaces and the bounded volumes. Each coarser surface mesh is adaptive to the surface curvature and maintains the topology of the skin surface with guaranteed mesh quality. The corresponding tetrahedral mesh is conforming to the interface surface mesh and contains high quality tetrahedral that decompose both the interior of the molecule and the surrounding region (enclosed in a sphere). Our hierarchical tetrahedral meshes have a number of advantages that will facilitate fast and accurate multigrid PDE solvers. Firstly, the quality of both the surface triangulations and tetrahedral meshes is guaranteed. Secondly, the interface in the tetrahedral mesh is an accurate approximation of the molecular boundary. In particular, all the boundary points lie on the skin surface. Thirdly, our meshes are Delaunay meshes. Finally, the meshes are adaptive to the geometry.
| S-EPMC3138625 | biostudies-literature
Project description:The molecular details of biomolecular kinetics present a challenging estimation problem because the identities of relevant intermediates and the rates of exchange between them must be determined. These can be derived from prior knowledge, but in recent years, great advances have been made in the development and application of methods to systematically determine states and rates using biomolecular simulation. Doing this for biological systems of reasonable complexity requires substantial computational power, and contemporary methods leverage distributed computing or leadership-class computing resources to accomplish this. The result has been substantial insight into pressing contemporary problems, including structural activation of pandemic viruses. Here, we highlight recent developments in both methodology and exciting applications.
| S-EPMC9476681 | biostudies-literature