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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 415 records · Page 23

Structure-Based Design of Potent and Ligand-Efficient Inhibitors of CTX-M Class A [beta]-Lactamase

The emergence of CTX-M class A extended-spectrum {beta}-lactamases poses a serious health threat to the public. We have applied structure-based design to improve the potency of a novel noncovalent tetrazole-containing CTX-M inhibitor (K{sub i} = 21 {mu}M) more than 200-fold via structural modifications targeting two binding hot spots, a hydrophobic shelf formed by Pro167 and a polar site anchored by Asp240. Functional groups contacting each binding hot spot independently in initial designs were later combined to produce analogues with submicromolar potencies, including 6-trifluoromethyl-3H-benzoimidazole-4-carboxylic acid [3-(1H-tetrazol-5-yl)-phenyl]-amide, which had a K{sub i} value of 89 nM and reduced the MIC of cefotaxime by 64-fold in CTX-M-9 expressing Escherichia coli. The in vitro potency gains were accompanied by improvements in ligand efficiency (from 0.30 to 0.39) and LipE (from 1.37 to 3.86). These new analogues represent the first nM-affinity noncovalent inhibitors of a class A {beta}-lactamase. Their complex crystal structures provide valuable information about ligand binding for future inhibitor design.

59 BASIC BIOLOGICAL SCIENCES↗

Review Facility Design Drawings M3FT-16LA040105011 - Safeguards and Security by Design for Used Fuel Extended Storage: 1.02.04.01.05 FT – 16LA04010501

This work package focuses on developing Best Practices for the design of security for, and domestic safeguarding (e.g. MC&A) of, a pilot-scale independent spent/used fuel storage facility consistent with conceptual design efforts in Nuclear Fuels Storage and Transportation (NFST) and Used Fuel Disposal (UFD) campaigns. This is a review of the basic design of the facility to determine a candidate list of accounting and control requirements that could be considered for safeguards and security purposes.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Software design space exploration for exascale combustion co-design

The design of hardware for next-generation exascale computing systems will require a deep understanding of how software optimizations impact hardware design trade-offs. In order to characterize how co-tuning hardware and software parameters affects the performance of combustion simulation codes, we created ExaSAT, a compiler-driven static analysis and performance modeling framework. Our framework can evaluate hundreds of hardware/software configurations in seconds, providing an essential speed advantage over simulators and dynamic analysis techniques during the co-design process. Our analytic performance model shows that advanced code transformations, such as cache blocking and loop fusion, can have a significant impact on choices for cache and memory architecture. Our modeling helped us identify tuned configurations that achieve a 90% reduction in memory traffic, which could significantly improve performance and reduce energy consumption. These techniques will also be useful for the development of advanced programming models and runtimes, which must reason about these optimizations to deliver better performance and energy efficiency.

97 MATHEMATICS AND COMPUTING↗

Design guidelines for avoiding thermo-acoustic oscillations in helium piping systems

Thermo-acoustic oscillations are a commonly observed phenomenon in helium cryogenic systems, especially in tubes connecting hot and cold areas. The open ends of these tubes are connected to the lower temperature (typically at 4.2 K), and the closed ends of these tubes are connected to the high temperature (300K). Cryogenic instrumentation installations provide ideal conditions for these oscillations to occur due to the steep temperature gradient along the tubing. These oscillations create errors in measurements as well as an undesirable heat load to the system. The work presented here develops engineering guidelines to design oscillation-free helium piping. This work also studies the effect of different piping inserts and shows how the proper geometrical combinations have to be chosen to avoid thermo-oscillations. The effect of an 80 K intercept is also studied and shows that thermo-oscillations can be dampened by placing the intercept at an appropriate location.

43 PARTICLE ACCELERATORS↗

Multifunctional landscapes: Site characterization and field-scale design to incorporate biomass production into an agricultural system

Current and future demand for food, feed, fiber, and energy require novel approaches to land management, which demands that multifunctional landscapes are created to integrate various ecosystem functions into a sustainable land use. We developed an approach to design such landscapes at a field scale to minimize concerns of land use change, water quality, and greenhouse gas emissions associated with production of food and bioenergy. This study leverages concepts of nutrient recovery and phytoremediation to place bioenergy crops on the landscape to recover nutrients released to watersheds by commodity crops. Crop placement is determined by evaluating spatial variability of: 1) soils, 2) surface flow pathways, 3) shallow groundwater flow gradients, 4) subsurface nitrate concentrations, and 5) primary crop yield. A 0.8 ha bioenergy buffer was designed within a 6.5 ha field to intercept concentrated surface flow, capture and use nitrate leachate, and minimize use of productive areas. Denitrification-Decomposition (DNDC) simulations show that on average, a switchgrass (Panicum Virgatum L.) or willow (Salix spp.) buffer within this catchment according to this design could reduce annual leached NO3 by 61 or 59% and N2O emission by 5.5 or 10.8%, respectively, produce 8.7 or 9.7 Mg ha-1 of biomass respectively, and displace 6.7 Mg ha-1 of corn (Zea mays L.) grain. Therefore, placement of bioenergy crops has the potential to increase environmental sustainability when the pairing of location and crop type result in minimal disruption of current food production systems and provides additional environmental benefits.

09 BIOMASS FUELS↗