Metallocenyl 7-ACA Conjugates: Antibacterial Activity Studies and Atomic-Resolution X-ray Crystal St
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Lewandowski, Eric M.↗
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Allosteric Tuning of Caspase–7: Establishing the Nexus of Structure and Catalytic Power
Caspase-7 (C7), a cysteine protease involved in apoptosis, is a valuable drug target for its role in human diseases (e. g., Parkinson's, Alzheimer's, sepsis). The C7 allosteric site has great potential for small-molecule targeting, but numerous drug discovery efforts have identified precious few allosteric inhibitors. Here we present the first selective, drug-like inhibitor of C7 along with several other improved inhibitors based on our previous fragment hit. We also provide a rational basis for the impact of allosteric binding on the C7 catalytic cycle by using an integrated approach including X-ray crystallography, stopped-flow kinetics, and molecular dynamics simulations. Our findings suggest allosteric binding disrupts C7 pre-acylation by neutralization of the catalytic dyad, displacement of substrate from the oxyanion hole, and altered dynamics of substrate binding loops. This work advances drug targeting efforts and bolsters our understanding of allosteric structure–activity relationships (ASARs).
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Insights from a coupled thermo-hydro-mechanical analysis of a layered high-temperature thermal energy storage reservoir
Coupled thermal-hydraulic-mechanical (THM) modeling is applied to investigate the performance of a seasonal high-temperature aquifer thermal energy storage operation based on data and conditions from current site investigations at the Geostorage Forsthaus pilot project in Bern (Switzerland). The model includes subhorizontal sand lenses of various lengths and dips that are embedded in a low permeability clay matrix. Thermal energy storage is simulated by seasonal injection and withdrawal of hot (up to 90 °C) water from a main well, with reservoir pressure regulated by two auxiliary wells at a distance of about 70 m from the main well. The results show how targeted injection into deeper permeable storage formations, along with active deep well pressure control, can effectively minimize geomechanical impact and the potential risk of damaging subsurface storage and sealing formations, or even surface facilities. With such pressure control, the subsurface mechanical responses are dominated by thermal strain and stress, which can be monitored with subsurface fiber optics. The study demonstrates how coupled THM modeling can be applied for the design of a safe and efficient thermal energy storage operation, and how subsurface fiber optic monitoring can be applied for performance confirmation, allowing for more confident operational forecasting.
Rutqvist, Jonny↗
NMIIA promotes tumorigenesis and prevents chemosensitivity in colorectal cancer by activating AMPK/mTOR pathway
Non-muscle myosin IIA (NMIIA) has been reported to be involved in the carcinogenesis and malignant progression of various human tumors. However, the role and potential mechanism of NMIIA in the biological functions and apoptosis in colorectal cancer (CRC) remain elusive. In this study, we found that NMIIA was overexpressed in CRC tissues and significantly associated with poor survival in CRC patients. In addition, NMIIA promoted CRC cell proliferation and invasion via activating the AMPK/mTOR pathway in vitro, and NMIIA knockdown inhibited CRC growth in vivo. Meanwhile, NMIIA knockdown downregulated the CSCs markers (CD44 and CD133) expression in CRC cells. Furthermore, AMPK/mTOR pathway activation effectively reversed the NMIIA knockdown-induced inhibition of proliferation, invasion and stemness in CRC cells. Finally, NMIIA protects CRC cells from 5-FU-induced apoptosis and proliferation inhibition through the AMPK/mTOR pathway. Taken together, these results indicate that NMIIA plays a pivotal role in CRC growth and progression by regulating AMPK/mTOR pathway activation, and it may act as a novel therapeutic target prognostic factor in CRC.
60 APPLIED LIFE SCIENCES↗
A parallel, distributed memory implementation of the adaptive sampling configuration interaction method
The many-body simulation of quantum systems is an active field of research that involves several different methods targeting various computing platforms. Many methods commonly employed, particularly coupled cluster methods, have been adapted to leverage the latest advances in modern high-performance computing. Selected configuration interaction (sCI) methods have seen extensive usage and development in recent years. However, the development of sCI methods targeting massively parallel resources has been explored only in a few research works. Here, we present a parallel, distributed memory implementation of the adaptive sampling configuration interaction approach (ASCI) for sCI. In particular, we will address the key concerns pertaining to the parallelization of the determinant search and selection, Hamiltonian formation, and the variational eigenvalue calculation for the ASCI method. Load balancing in the search step is achieved through the application of memory-efficient determinant constraints originally developed for the ASCI-PT2 method. The presented benchmarks demonstrate near optimal speedup for ASCI calculations of Cr 2 (24e, 30o) with 10 6 , 10 7 , and 3 × 10 8 variational determinants on up to 16 384 CPUs. Importantly, to the best of the authors’ knowledge, this is the largest variational ASCI calculation to date.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Fission product yields from the 238 U ( n,f ) reaction at E n = 4.6 MeV
Here, we present cumulative fission product yields from the 238 U (n, f) reaction at an incident energy of 4.6 MeV for fission products with half-lives from less than one second to several hours. We employed direct γ-ray spectroscopy to measure unseparated fission products with a conventional neutron activation analysis and a cyclic activation technique using the RApid Belt-driven Irradiated Target Transfer System (RABITTS). Yields were determined for 78 isotopes and isomers, covering the mass range 84 ≤ A ≤ 148 and the charge range from 33(As) ≤ Z ≤ 58(Ce). Our experimental cumulative yields are compared to the literature and evaluated data at E n ≈0.5 MeV from ENDF/B-VIII.0 and JEFF-3.3 libraries and with theoretical models using the GEF and FREYA codes at E n =4.6 MeV.
73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
Crystallization Constraints for WTP LAW Operations: Assessment of CCC Impacts on VHT and PCT
Much work has been done to expand the glass composition region available for operation of the Hanford Waste Treatment and Immobilization Plant. This includes the development of updated glass property-composition models as well as constraints. This report supports this effort by suggesting constraints for avoiding excessive, and likely detrimental, crystallization during slow cooling of the low-activity glass waste forms in their containers. The constraints target crystals in the Na-Al-silicate and Na-Ca-silicate families. These types of crystals were found to be potentially detrimental to glass durability as they remove Al and Si from the glass matrix, resulting in poor performance of the residual glass during testing such as the Product Consistency Test and the Vapor Hydration Test. Using previously acquired results and results from testing during this effort, the constraints described in the report were determined, and are suggested as options to reduce the risk of forming crystals of the types and concentrations that are likely detrimental to glass durability.
12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
Bench-Scale Testing of Monolithic PPI Structured Contactors for Direct Air Capture of CO 2
The overall project objective was to develop, optimize and bench-scale test the integrated embodiment of a leading direct air capture (DAC) sorbent composition, linear-poly(propylenimine) (l-PPI), in a structured material system, specifically a monolithic contactor for achieving low pressure drop, to justify its further scale-up in a subsequent program. The project team was led by CORMETECH, a leading monolithic gas/solid contactor manufacturer for environmental applications, and included Global Thermostat, a well-known DAC start-up, and Georgia Tech, a prominent US academic institution in carbon capture and DAC. The monolithic contactor for l-PPI in this project employed an advanced, cost-effective fabrication technique from CORMETECH, namely a porous monolith substrate directly impregnated with the amine, an approach contrasting to the traditional wash-coating methods used for activating monoliths. The l-PPI monolithic contractor is targeted for use in DAC systems such as the Global Thermostat DAC process, which involves the cyclic operation of ambient air flow over a monolithic amine contactor followed by steam-mediated thermal desorption and CO 2 collection, maximizing volumetric productivity while reducing the auxiliary power required to capture CO 2 from air. The Global Thermostat DAC process currently utilizes poly(ethyleneimine) (PEI) materials as baseline sorbents, which are subject to oxidative degradation and slow capacity fade at the elevated temperature required for efficient CO 2 removal. Georgia Tech, with Global Thermostat, had discovered in lab-scale efforts that l-PPI had superior resistance to oxidative degradation compared to PEI, with similar CO 2 adsorption capacity. While the novel l-PPI sorbent offers significant advantages over PEI for DAC, including potential design simplification and increased process efficiency, it is not commercially available, and prior to this project, had not yet been evaluated on the bench-scale in a structured contactor.
36 MATERIALS SCIENCE↗
A Review of Microwave-Assisted Synthesis-Based Approaches to Reduce Pd-Content in Catalysts
This review article focuses on the latest advances in the synthesis of inorganic nano-catalysts using microwave heating, which has progressed significantly since its initial implementation in the mid-1980s. Over the years, nanoparticles (NPs), which inherently offer better surface accessibility for heterogeneous catalysis, have been synthesized using a wide array of heating methods. Microwave heating is one such method and employs a unique heating mechanism that can have several benefits for catalysis. When compared to conventional form of heating which relies on inter-layer mixing via convection, microwave heating operates through the chemical polarity in the target chemicals leading to an “inside-out” mode of heating. This heating mechanism is more targeted and therefore results in rapid synthesis of catalytically active NPs. Platinum group metals (PGM) have classically been the focus of nano-catalysis; however, recent efforts have also applied non-PGM group metals with the goals of lower costs, and ideally, improved catalytic reactivity and durability. This is especially of interest with respect to Pd because of its current historically high cost. Investigations into these new materials have primarily focused on new/improved synthetic methods and catalytic compositions, but it is important to note that these approaches must also be economic and scalable to attain practical relevance. With this overarching goal in mind, this review summarizes notable recent findings with a focus on Pd-dilution and microwave heating in a chronological fashion.
36 MATERIALS SCIENCE↗
Gemini Summary Conference
The Gemini Summary Conference was held on February 1 and 2, 1967, at the NASA Manned Spacecraft Center, Houston, Tex. The conference emphasized the highlights of the Gemini Program and especially the flight results of the last five missions. This report contains the 21 technical papers presented at the conference as well as an introduction by George E. Mueller and concluding remarks by George M. Low. The technical papers are divided into five sections: the first describes the rendezvous, docking, and tethered-vehicle operations involving the spacecraft and a target vehicle; the second presents various aspects of extravehicular activity; the third concerns the operational support of the missions ; the fourth cover the experiments conducted during the missions; and the fifth compares the astronaut flight and simulation experiences and relates the Gemini results to the Apollo Program.
structural integrity↗
Voyager spacecraft images of Jupiter and Saturn
The Voyager imaging system is described, noting that it is made up of a narrow-angle and a wide-angle TV camera, each in turn consisting of optics, a filter wheel and shutter assembly, a vidicon tube, and an electronics subsystem. The narrow-angle camera has a focal length of 1500 mm; its field of view is 0.42 deg and its focal ratio is f/8.5. For the wide-angle camera, the focal length is 200 mm, the field of view 3.2 deg, and the focal ratio of f/3.5. Images are exposed by each camera through one of eight filters in the filter wheel on the photoconductive surface of a magnetically focused and deflected vidicon having a diameter of 25 mm. The vidicon storage surface (target) is a selenium-sulfur film having an active area of 11.14 x 11.14 mm; it holds a frame consisting of 800 lines with 800 picture elements per line. Pictures of Jupiter, Saturn, and their moons are presented, with short descriptions given of the area being viewed.
Birnbaum, M. M.↗
Purification and Cultivation of Human Pituitary Growth Hormones Secreting Cells
The rat and human pituitary gland contains a mixture of hormone producing cell types. The separation of cells which make growth hormone (GH) is attempted for the purpose of understanding how the hormone molecule is made within the pituitary cell; what form(s) it takes within the cell; and what form(s) GH assumes as it leaves the cell. Since GH has a number of biological targets (e.g., muscle, liver, bone), the assessment of the activities of the intracellular/extracellular GH by new and sensitive bioassays. GH cells contained in the mixture was separated by free flow electrophoresis. These experiments show that GH cells have different electrophoretic mobilities. This is relevant to NASA since a lack of GH could be a prime causative factor in muscle atrophy. Further, GH has recently been implicated in the etiology of motion sickness in space. Continous flow electrophoresis experiment on STS-8 showed that GH cells could be partially separated in microgravity. However, definitive cell culture studies could not be done due to insufficient cell recoveries.
Hymer, W. C.↗
The high energy transmission grating spectrometer for AXAF
Attention is given to a high energy transmission grating spectrometer that operates over the range 0.4-8 keV, giving resolving powers of 100-1000 and effective areas of 10-200 sq cm. The instrument, which is part of the MIT high resolution X-ray spectroscopy investigation, consists of a single array of grating facets of two types: medium energy gratings of 0.6-micron period, 0.5-micron thick silver mounted behind the outer three AXAF mirrors, and high energy gratings of 0.2-micron period, 1.0-micron thick gold mounted behind the inner three mirrors. The gratings are oriented so as to correct for coma and so that the medium and high energy spectra form a shallow 'X' at the AXAF focal plane. Likely targets include normal stars, binary X-ray sources, active galactic nuclei and quasars. The HETGS can also be used to give moderate resolution spectra of slightly extended sources and monochromatic images of sources with strong lines, such as supernova remnants in nearby galaxies.
Canizares, C. R.↗
Optical neural network system for pose determination of spinning satellites
An optical neural network architecture and algorithm based on a Hopfield optimization network are presented for multitarget tracking. This tracker utilizes a neuron for every possible target track, and a quadratic energy function of neural activities which is minimized using gradient descent neural evolution. The neural net tracker is demonstrated as part of a system for determining position and orientation (pose) of spinning satellites with respect to a robotic spacecraft. The input to the system is time sequence video from a single camera. Novelty detection and filtering are utilized to locate and segment novel regions from the input images. The neural net multitarget tracker determines the correspondences (or tracks) of the novel regions as a function of time, and hence the paths of object (satellite) parts. The path traced out by a given part or region is approximately elliptical in image space, and the position, shape and orientation of the ellipse are functions of the satellite geometry and its pose. Having a geometric model of the satellite, and the elliptical path of a part in image space, the three-dimensional pose of the satellite is determined. Digital simulation results using this algorithm are presented for various satellite poses and lighting conditions.
Lee, Andrew↗
Preliminary Results of Observations of Comets De Vico and Hyakutake by the Ulysses Comet Watch Network
Cometary interactions with the solar wind allow us to use comets as probes of the inner regions of the heliosphere. During their close passage to the Sun, comets are exposed to different environments depending on their latitude. Until recently, characterizing these environments has been difficult because most spacecraft studying the sun have been confined to studying its mid-latitudes. A valuable source of information about the differing regimes of the solar wind is the joint ESA/NASA ULYSSES mission, which is the first spacecraft to explore the polar regions of the heliosphere. In 1995, ULYSSES' orbit covered a range of solar latitudes from -80 degrees to +80 degrees - an interval referred to as the 'fast latitude scan.' The Ulysses Comet Watch incorporates in-situ measurements during these periods by the ULYSSES spacecraft with images contributed by a world-wide network of observers (both amateur and professional). Bright comets whose paths come within 20 degrees solar latitude of the spacecraft are considered especially good targets for correlation between spacecraft data and plasma tail activity. Ulysses findings of interest to cometary plasma research are: Verification of global differences in solar wind properties (speed and density) at different solar latitudes. At polar latitudes - ranging from roughly +/-30 degrees to +/-80 degrees - the solar wind speed is about 750 kilometers/sec, and has a proton density (1 AU) around 3 cm(exp -3). Changes in properties are small and the heliospheric current sheet (HCS) is not seen. In the equatorial latitudes (roughly +30 to -30 degrees), the average solar wind speed is about 450 kilometers/sec, with an average proton density (at 1 AU) around 9 cm(exp -3). The HCS is seen and changes in properties can be large. An object, spacecraft or comet, at a given latitude, can be entirely in the polar, entirely in the equatorial, or can experience both - sort of a transition region.
Petersen, C. C.↗
Development Status for the Stennis Space Center LIDAR Product Characterization Range
The presentation describes efforts to develop a LIDAR in-flight product characterization range at Stennis Space Center as the next phase of the NASA Verification and Validation activities. It describes the status of surveying efforts on targets of interest to LIDAR vendors as well as the potential guidelines that will be used for product characterization.
Zanoni, Vicki↗
Modulation of high-frequency vestibuloocular reflex during visual tracking in humans
1. Humans may visually track a moving object either when they are stationary or in motion. To investigate visual-vestibular interaction during both conditions, we compared horizontal smooth pursuit (SP) and active combined eye-head tracking (CEHT) of a target moving sinusoidally at 0.4 Hz in four normal subjects while the subjects were either stationary or vibrated in yaw at 2.8 Hz. We also measured the visually enhanced vestibuloocular reflex (VVOR) during vibration in yaw at 2.8 Hz over a peak head velocity range of 5-40 degrees/s. 2. We found that the gain of the VVOR at 2.8 Hz increased in all four subjects as peak head velocity increased (P < 0.001), with minimal phase changes, such that mean retinal image slip was held below 5 degrees/s. However, no corresponding modulation in vestibuloocular reflex gain occurred with increasing peak head velocity during a control condition when subjects were rotated in darkness. 3. During both horizontal SP and CEHT, tracking gains were similar, and the mean slip speed of the target's image on the retina was held below 5.5 degrees/s whether subjects were stationary or being vibrated at 2.8 Hz. During both horizontal SP and CEHT of target motion at 0.4 Hz, while subjects were vibrated in yaw, VVOR gain for the 2.8-Hz head rotations was similar to or higher than that achieved during fixation of a stationary target. This is in contrast to the decrease of VVOR gain that is reported while stationary subjects perform CEHT.(ABSTRACT TRUNCATED AT 250 WORDS).
NASA Discipline Neuroscience↗
Overview of STEREO/EUVI and SOHO/EIT Data during the WHI Campaign
The poster will present an overview of the data from the March-April,2008 Whole Heliospheric Interval Campaign. These instruments will show the targets during the campaign from three points of view at a range of temperatures. Targets are expected to include coronal cavities, coronal holes, active regions and prominences.
Kucera, Therese A.↗