New TRC Consortium Member
The TRC Consortium is excited to announce the newest member of our long-running industrial consortium, D. E. Shaw Research (DESRES). The NIST Thermodynamics Research Center (TRC) Group, within the MML Applied Chemicals and Materials Division, provides industry with high quality thermophysical and thermochemical data for improved design, operation, and innovation in the chemical manufacturing and related industries. DESRES is a privately held biochemistry research company based in New York City that develops technologies for molecular dynamics simulations and applies such simulations to basic scientific research in structural biology and biochemistry, and to the process of computer-aided drug design. By leveraging the unique data resources the TRC Group provides through ThermoData Engine, DESRES will be able to develop and validate the next generation of molecular force fields, making in-silico prediction of drug-biomolecule interactions fast and reliable.
NIST Expands Distribution Channels for Thermophysical Property Data
Knovel Data Analytics has just released a new way for the chemical science community to access the property recommendations of the NIST Thermodynamics Research Center (TRC) Group of MML’s Applied Chemicals and Materials Division. Under a licensing deal between Knovel and NIST, Knovel has just released for limited Beta distribution their visualization technology as applied to the NIST ThermoData Engine (TDE). TDE represents the first implementation of an expert system for thermophysical and thermochemical
property data, combining a database of experimental data, the latest property prediction schemes, and expert heuristics to dynamically provide up-to-date recommendations for the properties of well-defined compounds. Through this agreement, Knovel plans to distribute these NIST data resources to its network of subscribers including academic and industrial libraries. This distribution channel is in addition to others already in place, and strengthens the penetration of NIST data to its broad community of users.
Genome Editing Consortium
Targeted genome editing tools can be used to generate changes at specific sites of the DNA code in living cells. These technologies are being actively pursued by industry, academic, government, and non-profit sectors to advance medicine and bioscience in areas such as regenerative medicine, synthetic biology, novel antimicrobials and antivirals, protein therapeutic biomanufacturing, agriculture, and global food production. Utilizing these technologies for manufacturing and to generate therapies to treat patients will first require robust quantitative assays and measurements to enable high confidence characterization of DNA alterations resulting from genome editing. MML’s Biosystems and Biomaterials Division, with the input of other government, academic, and industry stakeholders, is developing a NIST-led Genome Editing Consortium to assist with meeting these needs. The pressing need for norms and standards in this field was highlighted and summarized in a June 2017 Nature Methods editorial where the journal endorsed the value of NIST assisting the genome editing community and encouraged readers to engage with NIST.
Harnessing Big Materials Data Through the Materials Data Facility
In 2015 the Center for Hierarchical Materials Design (CHiMaD), a NIST Center of Excellence, collaborated with NIST staff to establish the Materials Data Facility (MDF). The MDF accelerates, streamlines, and automates data-driven discovery. The MDF is a suite of cloud-based data services and tools that makes materials data more easily publishable and discoverable, and decreases the barriers inherent to sharing and describing complex and often large materials science datasets. The MDF allows researchers to self-publish datasets while also providing flexible data sharing and search capabilities for these published datasets. In addition to facilitating materials discovery more broadly, these capabilities will specifically help NIST Materials Genome Initiative goals by making datasets generated via CHiMaD, select NIST resources, and other community datasets more discoverable, easier to share, and more accessible. Progress on the MDF was recently presented at the CHiMaD 2017 Annual Review Meeting. To date, the MDF has taken in large data sets with more than 1.5M files and 1.5 terabytes. By volume, MDF has 7.2 terabytes of materials data, across 31 total datasets (with more than 30 more in the pipeline), and has provided data publishing solutions to 94 authors from 14 institutions. MDF has shared 5.3 terabytes of data, facilitating materials data research for thousands of end users. In addition to indexing individual data sets, 16 large data sources have been fully indexed, further facilitating data discovery, and six additional data repositories have been harvested, including around 200 datasets, with more than 1M individual records, and 260 TB of now discoverable data. More information is available in the CHiMaD 2017 Annual Report.
Measuring the Improvement of Novel Electronic Devices
Researchers in MML and NIST’s Physical Measurement Laboratory, in collaboration with Wake Forest and Georgetown Universities, have performed an in-depth study to help elucidate the effect of structural disorder on the evolution of transistor performance. Recent efforts toward developing materials for new types of flexible and biocompatible electronic devices, such as durable displays and implantable bioelectronics, rely on novel materials in which the physical mechanisms are not well understood. In a recent article, the NIST-led team describes an experimental study of incrementally ordered polymers that provides a clear connection between energetic ordering and device ideality by showing the progression from energetically disordered to ideal devices. The science behind formation of ideal devices in these platforms is essential to predicting and creating usable electronics.
E. G. Bittle et al., Dependence of electrical performance on structural organization in polymer field effect transistors, J. Polym. Sci. Part B Polym. Phys., 2017, http://dx.doi.org/10.1002/polb.24358
NIST-FDA Workshop Series
NIST and FDA are actively collaborating on projects that address regulatory and measurement challenges for cell therapies and regenerative medicine products. As a part of this joint effort, NIST and FDA held a highly successful workshop on Sharing Practices in Cell Counting Measurements on April 10, 2017. Workshop presentation slides can be found here. Building on the success of the Cell Counting Workshop, NIST and FDA are planning a workshop to examine measurement challenges associated with flow cytometry.