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DOE OSTI2024

Do Molecular Fingerprints Identify Diverse Active Drugs in Large-Scale Virtual Screening? (No)

Computational approaches for small-molecule drug discovery now regularly scale to the consideration of libraries containing billions of candidate small molecules. One promising approach to increased the speed of evaluating billion-molecule libraries is to develop succinct representations of each molecule that enable the rapid identification of molecules with similar properties. Molecular fingerprints are thought to provide a mechanism for producing such representations. Here, we explore the utility of commonly used fingerprints in the context of predicting similar molecular activity. We show that fingerprint similarity provides little discriminative power between active and inactive molecules for a target protein based on a known active—while they may sometimes provide some enrichment for active molecules in a drug screen, a screened data set will still be dominated by inactive molecules. We also demonstrate that high-similarity actives appear to share a scaffold with the query active, meaning that they could more easily be identified by structural enumeration. Furthermore, even when limited to only active molecules, fingerprint similarity values do not correlate with compound potency. In sum, these results highlight the need for a new wave of molecular representations that will improve the capacity to detect biologically active molecules based on their similarity to other such molecules.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2021

Study of an Integration Platform Based on an Adiabatic Active-Layer Waveguide Connection for InP Photonic Device Integration Mirroring That of Heterogeneous Integration on Silicon

In this work, a photonic device integration platform capable of integration of active-passive InP-based photonic devices without the use of material regrowth is introduced. The platform makes use of an adiabatic active-layer waveguide connection (ALWC) to move an optical beam between active and passive devices. The performance of this platform is analyzed using an example made up of four main sections: (1) a fiber coupling section for enabling vertical beam coupling from optical fiber into the photonic chip using a mode-matched surface grating with apodized duty cycles; (2) a transparent waveguide section for realizing passive photonic devices; (3) an adiabatic mode connection structure for moving the optical beam between passive and active device sections; and (4) an active device section for realizing active photonic devices. It is shown that the coupled surface grating, when added with a bottom gold reflector, can achieve a high chip-to-fiber coupling efficiency (CE) of 88.3% at 1550 nm. The adiabatic active-layer mode connection structure has an optical loss of lower than 1% (CE > 99%). The active device section can achieve an optical gain of 20 dB/mm with the use of only 3 quantum wells. The optimized structural parameters of the entire waveguide module are analyzed and discussed.

42 ENGINEERING↗

DOE OSTI2017

Active Longitude and Coronal Mass Ejection Occurrences

The spatial inhomogeneity of the distribution of coronal mass ejection (CME) occurrences in the solar atmosphere could provide a tool to estimate the longitudinal position of the most probable CME-capable active regions in the Sun. The anomaly in the longitudinal distribution of active regions themselves is often referred to as active longitude (AL). In order to reveal the connection between the AL and CME spatial occurrences, here we investigate the morphological properties of active regions. The first morphological property studied is the separateness parameter, which is able to characterize the probability of the occurrence of an energetic event, such as a solar flare or CME. The second morphological property is the sunspot tilt angle. The tilt angle of sunspot groups allows us to estimate the helicity of active regions. The increased helicity leads to a more complex buildup of the magnetic structure and also can cause CME eruption. We found that the most complex active regions appear near the AL and that the AL itself is associated with the most tilted active regions. Therefore, the number of CME occurrences is higher within the AL. The origin of the fast CMEs is also found to be associated with this region. We concluded that the source of the most probably CME-capable active regions is at the AL. By applying this method, we can potentially forecast a flare and/or CME source several Carrington rotations in advance. This finding also provides new information for solar dynamo modeling.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2015

Integrating laboratory and field data to quantify the immersion freezing ice nucleation activity of mineral dust particles

Data from both laboratory studies and atmospheric measurements are used to develop an empirical parameterization for the immersion freezing activity of natural mineral dust particles. Measurements made with the Colorado State University (CSU) continuous flow diffusion chamber (CFDC) when processing mineral dust aerosols at a nominal 105% relative humidity with respect to water (RH w ) are taken as a measure of the immersion freezing nucleation activity of particles. Ice active frozen fractions vs. temperature for dusts representative of Saharan and Asian desert sources were consistent with similar measurements in atmospheric dust plumes for a limited set of comparisons available. The parameterization developed follows the form of one suggested previously for atmospheric particles of non-specific composition in quantifying ice nucleating particle concentrations as functions of temperature and the total number concentration of particles larger than 0.5 μm diameter. Such an approach does not explicitly account for surface area and time dependencies for ice nucleation, but sufficiently encapsulates the activation properties for potential use in regional and global modeling simulations, and possible application in developing remote sensing retrievals for ice nucleating particles. A calibration factor is introduced to account for the apparent underestimate (by approximately 3, on average) of the immersion freezing fraction of mineral dust particles for CSU CFDC data processed at an RH w of 105% vs. maximum fractions active at higher RH w . Instrumental factors that affect activation behavior vs. RH w in CFDC instruments remain to be fully explored in future studies. Nevertheless, the use of this calibration factor is supported by comparison to ice activation data obtained for the same aerosols from Aerosol Interactions and Dynamics of the Atmosphere (AIDA) expansion chamber cloud parcel experiments. Further comparison of the new parameterization, including calibration correction, to predictions of the immersion freezing surface active site density parameterization for mineral dust particles, developed separately from AIDA experimental data alone, shows excellent agreement for data collected in a descent through a Saharan aerosol layer. These studies support the utility of laboratory measurements to obtain atmospherically relevant data on the ice nucleation properties of dust and other particle types, and suggest the suitability of considering all mineral dust as a single type of ice nucleating particle as a useful first-order approximation in numerical modeling investigations.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2018

Molecular basis for activation of lecithin:cholesterol acyltransferase by a compound that increases HDL cholesterol

Lecithin:cholesterol acyltransferase (LCAT) and LCAT-activating compounds are being investigated as treatments for coronary heart disease (CHD) and familial LCAT deficiency (FLD). Herein we report the crystal structure of human LCAT in complex with a potent piperidinylpyrazolopyridine activator and an acyl intermediate-like inhibitor, revealing LCAT in an active conformation. Unlike other LCAT activators, the piperidinylpyrazolopyridine activator binds exclusively to the membrane-binding domain (MBD). Functional studies indicate that the compound does not modulate the affinity of LCAT for HDL, but instead stabilizes residues in the MBD and facilitates channeling of substrates into the active site. By demonstrating that these activators increase the activity of an FLD variant, we show that compounds targeting the MBD have therapeutic potential. Our data better define the substrate binding site of LCAT and pave the way for rational design of LCAT agonists and improved biotherapeutics for augmenting or restoring reverse cholesterol transport in CHD and FLD patients.

Manthei, Kelly A.↗

NASA NTRS1978

Studies on the bioassayable growth hormone-like activity of plasma

Evidence supporting the existence of bioassayable growth hormone-like activity in blood plasma distinct from the growth hormone measurable by radioimmunoassay and from somatomedin is presented. Tibial assays of the growth-hormone-like activity of injected, concentrated normal human and rat plasma in hypophysectomized rats reveal 200- and 50-fold activity excesses, respectively, with respect to the amount of growth hormone detected by radioimmunoassay. The origin of this bioassayable plasma hormone has been localized to the region of the pituitary, the origin of growth hormone, a distribution not followed by somatomedin C. Purification of the bioassayable agent indicates that is has a molecular weight of between 60,000 and 80,000, in contrast to that of growth hormone (20,000), and that the bioassayable activity is distinct from that of somatomedin C. Growth hormone-like activity detected in Cohn fraction IV as well as plasma activity, are found to be collectable on Dowex 50 resin, in contrast to somatomedin C and nonsuppressible insulin-like activity. The formation of bioassayable growth hormone-activity agents from radioimmunoassayable growth hormone and directly in the pituitary is suggested.

Ellis, S.↗

NASA NTRS1990

Phillips CO-oxidation catalyts for long-lived CO2 lasers: Activity and initial characterization studies

Four different catalysts have been developed specifically for use in sealed carbon dioxide lasers. The catalysts have been designed to be low dusting, stable to shock and vibration, have high activity at low temperatures and have long active lifetimes. Measured global CO oxidation rates range from 1.4 to 2.2 cc CO converted per minute per gram of catalyst at ambient temperature. The catalysts also retain substantial activity at temperatures as low as -35 C. The Phillips laser catalysts are prepared in a variety of different shapes to meet the different pressure drop and gas flow profiles present in the many different styles of lasers. Each catalyst has been tested in sealed TEA lasers and has been shown to substantially increase the sealed life of the laser. Activity measurements made on the precious metal catalysts which were prepared with and without activity promoters showed that the promoter materials increase catalyst CO oxidation activity at least an order of magnitude at ambient temperature. Initial studies using H2 and CO chemisorption, X ray diffraction (XRD) and X ray photoelectron spectroscopy (XPS) have shown that the activity promoters do not significantly affect the precious metal crystallite size or the electronic structure around the precious metal. In addition, the formation or lack of formation of solid solutions between the precious metal and promoters has also been shown not to affect the activity of the promoted catalyst.

Kolts, J. H.↗

NASA NTRS1992

Active member bridge feedback control for damping augmentation

An active damping augmentation approach using active members in a structural system is described. The problem of maximizing the vibration damping in a lightly damped structural system is considered using the analogy of impedance matching between the load and source impedances in an electrical network. The proposed active damping augmentation approach therefore consists of finding the desired active member impedances that maximize the vibration damping, and designing a feedback control in order to achieve desired active member impedances. This study uses a bridge feedback concept that feeds back a combination of signals from sensors of the axial force and relative velocity across the active member to realize the desired active member impedance. The proposed active damping augmentation approach and bridge feedback concept were demonstrated on a three-longeron softly suspended truss structure.

Chen, Gun-Shing↗

NASA NTRS1992

Development of magnetostrictive active members for control of space structures

The goal of this Phase 2 Small Business Innovative Research (SBIR) project was to determine the technical feasibility of developing magnetostrictive active members for use as truss elements in space structures. Active members control elastic vibrations of truss-based space structures and integrate the functions of truss structure element, actively controlled actuator, and sensor. The active members must control structural motion to the sub-micron level and, for many proposed space applications, work at cryogenic temperatures. Under this program both room temperature and cryogenic temperature magnetostrictive active members were designed, fabricated, and tested. The results of these performance tests indicated that room temperature magnetostrictive actuators feature higher strain, stiffness, and force capability with lower amplifier requirements than similarly sized piezoelectric or electrostrictive active members, at the cost of higher mass. Two different cryogenic temperature magnetostrictive materials were tested at liquid nitrogen temperatures, both with larger strain capability than the room temperature magnetostrictive materials. The cryogenic active member development included the design and fabrication of a cryostat that allows operation of the cryogenic active member in a space structure testbed.

Johnson, Bruce G.↗

NASA NTRS1993

Induced activation study of LDEF

Analysis of the induced radioactivity of the Long Duration Exposure Facility (LDEF) is continuing with extraction of specific activities for various spacecraft materials. Data and results of activation measurements from eight facilities are being collected for interpretation at Eastern Kentucky University and NASA/Marshall Space Flight Center. The major activation mechanism in LDEF components is the proton flux in the South Atlantic Anomaly (SAA). This flux is highly anisotropic, and could be sampled by taking advantage of the gravity-gradient stabilization of the LDEF. The directionally-dependent activation due to these protons was clearly observed in the data from aluminum experiment tray clamps (reaction product Na-22), steel trunnions (reaction product Mn-54 and others) and is also indicated by the presence of a variety of nuclides in other materials. A secondary production mechanism, thermal neutron capture, was observed in cobalt, indium, and tantalum, which are known to have large capture cross sections. Experiments containing samples of these metals and significant amounts of thermalizing low atomic number (Z) material showed clear evidence of enhanced activation of Co-60, In-114m, and Ta-182. Other mechanisms which activate spacecraft material that are not as easily separable from SAA proton activation, such as galactic proton bombardment and secondary production by fast neutrons, are being investigated by comparison to radiation environmental calculations. Deviations from one-dimensional radiation models indicate that these mechanisms are more important at greater shielding depths. The current status of the induced radioactivity measurements as of mid-year 1992 are reviewed. Specific activities for a number of materials which show SAA effects and thermal neutron capture are presented. The results for consistency by combining data from the participating institutions is also examined.

Harmon, B. A.↗

NASA NTRS1996

Grazing-Activated Production of Dimethyl Sulfide (DMS) by two clones of Emiliania huxleyi

Emiliania huxleyi clones CCMP 370 and CCMP 373 produced similar amounts of dimethylsulfoniopropionate (DMSP) during axenic exponential growth, averaging 109 mM internal DMSP. Both clones had detectable DMSP lyase activity, as measured by production of dimethyl sulfide (DMS) during in vitro assays of crude cell preparations, but activities and conditions differed considerably between clones. Clone 373 had high activity; clone 370 had low activity and required chloride. For both strains, enzyme activity per cell was constant during exponential growth, but little DMS was produced by healthy cells. Rather, DMS production was activated when cells were subjected to physical or chemical stresses that caused cell lysis. We propose that DMSP lyase and DMSP are segregated within these cells and re-action only under conditions that result in cell stress or damage. Such activation occurs during microzooplankton grazing. When these clones were grazed by the dinoflagellate Oxyrrhis marina, DMS was produced; ungrazed cells, as well as those exposed to grazer exudates and associated bacteria, generated no DMS. Grazing of clone 373 produced much more DMS than grazing of clone 370, consistent with their relative in vitro DMSP lyase activities. DMS was only generated when cells were actually being grazed, indicating that ingested cells were responsible for the DMS formation. We suggest that even low levels of grazing can greatly accelerate DMS production.

Wolfe, Gordon V.↗

NASA NTRS2002

Active Control Analysis for Aeroelastic Instabilities in Turbomachines

Turbomachines onboard aircraft operate in a highly complex and harsh environment. The unsteady flowfield inherent to turbomachines leads to several problems associated with safety, stability, performance and noise. In-flight surge or flutter incidents could be catastrophic and impact the safety and reliability of the aircraft. High-Cycle-Fatigue (HCF), on the other hand, can significantly impact safety, readiness and maintenance costs. To avoid or minimize these problems generally a more conservative design method must be initiated which results in thicker blades and a loss of performance. Actively controlled turbomachines have the potential to reduce or even eliminate the instabilities by impacting the unsteady aerodynamic characteristics. By modifying the unsteady aerodynamics, active control may significantly improve the safety and performance especially at off-design conditions, reduce noise, and increase the range of operation of the turbomachine. Active control can also help improve reliability for mission critical applications such as the Mars Flyer. In recent years, HCF has become one of the major issues concerning the cost of operation for current turbomachines. HCF alone accounts for roughly 30% of maintenance cost for the United States Air-Force. Other instabilities (flutter, surge, rotating-stall, etc.) are generally identified during the design and testing phase. Usually a redesign overcomes these problems, often reducing performance and range of operation, and resulting in an increase in the development cost and time. Despite a redesign, the engines do not have the capabilities or means to cope with in-flight unforeseen vibration, stall, flutter or surge related instabilities. This could require the entire fleet worldwide to be stood down for expensive modifications. These problems can be largely overcome by incorporating active control within the turbomachine and its design. Active control can help in maintaining the integrity of the system in unforeseen events and provide for more aggressive designs to reduce the weight and improve efficiency of the turbomachine. Another area where active control can be useful is in controlling and suppressing rotating stall and surge in compressors, thereby increasing its operating range. Although some of these benefits will be offset by the added cost and weight penalty of the control system, the potential benefits in safety, reliability, performance, and noise characteristics are significant enough to warrant research in the area of active control of turbomachines. There is renewed interest within industry to understand unsteady aerodynamic behavior. This improved understanding not only leads to better design of turbomachines, which avoid instabilities but also which helps in understanding the controllability of the instabilities. The proliferation of micro-electro-mechanical-system (MEMS) devices has made available new tools to designers for employing feedback controls at reasonable costs. MEMS have also made the control devices small and unobtrusive enough to be implemented within the turbomachine without significant obstruction to the flow path. This has made active-control very attractive especially for systems requiring extreme confidence.

Keith, Theo G., Jr.↗

NASA NTRS2000

Rhesus leg muscle EMG activity during a foot pedal pressing task on Bion 11

Rhesus monkeys (Macaca mulatta) were trained to perform a foot lever pressing task for a food reward. EMG activity was recorded from selected lower limb muscles of 2 animals before, during, and after a 14-day spaceflight and from 3 animals during a ground-based simulation of the flight. Integrated EMG activity was calculated for each muscle during the 20-min test. Comparisons were made between data recorded before any experimental manipulations and during flight or flight simulation. Spaceflight reduced soleus (Sol) activity to 25% of preflight levels, whereas it was reduced to 50% of control in the flight simulation. During flight, medial gastrocnemius (MG) activity was reduced to 25% of preflight activity, whereas the simulation group showed normal activity levels throughout all tests. The change in MG activity was apparent in the first inflight recording, suggesting that some effect of microgravity on MG activity was immediate.

Flight Experiment↗

NASA NTRS1997

Latent transforming growth factor beta1 activation in situ: quantitative and functional evidence after low-dose gamma-irradiation

The biological activity of transforming growth factor beta1 (TGF-beta) is controlled by its secretion as a latent complex in which it is noncovalently associated with latency-associated peptide (LAP). Activation is the extracellular process in which TGF-beta is released from LAP, and is considered to be a primary regulatory control. We recently reported rapid and persistent changes in TGF-beta immunoreactivity in conjunction with extracellular matrix remodeling in gamma-irradiated mouse mammary gland. Our hypothesis is that these specific changes in immunoreactivity are indicative of latent TGF-beta activation. In the present study, we determined the radiation dose response and tested whether a functional relationship exists between radiation-induced TGF-beta and collagen type III remodeling. After radiation exposures as low as 0.1 Gy, we detected increased TGF-beta immunoreactivity in the mammary epithelium concomitant with decreased LAP immunostaining, which are events consistent with activation. Quantitative image analysis demonstrated a significant (P=0.0005) response at 0.1 Gy without an apparent threshold and a linear dose response to 5 Gy. However, in the adipose stroma, loss of LAP demonstrated a qualitative threshold at 0.5 Gy. Loss of LAP paralleled induction of collagen III immunoreactivity in this tissue compartment. We tested whether TGF-beta mediates collagen III expression by treating animals with TGF-beta panspecific monoclonal antibody, 1D11.16, administered i.p. shortly before irradiation. Radiation-induced collagen III staining in the adipose stroma was blocked in an antibody dose-dependent manner, which persisted through 7 days postirradiation. RNase protection assay revealed that radiation-induced elevation of total gland collagen III mRNA was also blocked by neutralizing antibody treatment. These data provide functional confirmation of the hypothesis that radiation exposure leads to latent TGF-beta activation, support our interpretation of the reciprocal shift in immunoreactivity as evidence of activation, and implicate TGF-beta as a mediator of tissue response to ionizing radiation. The sensitivity of activation to low radiation doses points to a potential role for TGF-beta in orchestrating tissue response to oxidative stress. As such, radiation may be useful as a probe to delineate the consequences of latent TGF-beta activation in situ.

NASA Discipline Radiation Health↗

NASA NTRS2004

3D MHD Models of Active Region Loops

Present imaging and spectroscopic observations of active region loops allow to determine many physical parameters of the coronal loops, such as the density, temperature, velocity of flows in loops, and the magnetic field. However, due to projection effects many of these parameters remain ambiguous. Three dimensional imaging in EUV by the STEREO spacecraft will help to resolve the projection ambiguities, and the observations could be used to setup 3D MHD models of active region loops to study the dynamics and stability of active regions. Here the results of 3D MHD models of active region loops are presented, and the progress towards more realistic 3D MHD models of active regions. In particular the effects of impulsive events on the excitation of active region loop oscillations, and the generation, propagations and reflection of EIT waves are shown. It is shown how 3D MHD models together with 3D EUV observations can be used as a diagnostic tool for active region loop physical parameters, and to advance the science of the sources of solar coronal activity.

Ofman, Leon↗

NASA NTRS2006

Geomagnetic Activity Indicates Large Amplitude for Sunspot Cycle 24

The level of geomagnetic activity near the time of solar activity minimum has been shown to be a reliable indicator for the amplitude of the following solar activity maximum. The geomagnetic activity index aa can be split into two components: one associated with solar flares, prominence eruptions, and coronal mass ejections which follows the solar activity cycle and a second component associated with recurrent high speed solar wind streams which is out of phase with the solar activity cycle. This second component often peaks before solar activity minimum and has been one of the most reliable indicators for the amplitude of the following maximum. The size of the recent maximum in this second component indicates that solar activity cycle 24 will be much higher than average - similar in size to cycles 21 and 22.

Hathaway, D. H.↗

NASA NTRS2006

Geomagnetic Activity Indicates Large Amplitude for Sunspot Cycle 24

Hathaway, David H.↗

NASA NTRS2007

Application of Semi Active Control Techniques to the Damping Suppression Problem of Solar Sail Booms

Solar sails provide a propellant free form for space propulsion. These are large flat surfaces that generate thrust when they are impacted by light. When attached to a space vehicle, the thrust generated can propel the space vehicle to great distances at significant speeds. For optimal performance the sail must be kept from excessive vibration. Active control techniques can provide the best performance. However, they require an external power-source that may create significant parasitic mass to the solar sail. However, solar sails require low mass for optimal performance. Secondly, active control techniques typically require a good system model to ensure stability and performance. However, the accuracy of solar sail models validated on earth for a space environment is questionable. An alternative approach is passive vibration techniques. These do not require an external power supply, and do not destabilize the system. A third alternative is referred to as semi-active control. This approach tries to get the best of both active and passive control, while avoiding their pitfalls. In semi-active control, an active control law is designed for the system, and passive control techniques are used to implement it. As a result, no external power supply is needed so the system is not destabilize-able. Though it typically underperforms active control techniques, it has been shown to out-perform passive control approaches and can be unobtrusively installed on a solar sail boom. Motivated by this, the objective of this research is to study the suitability of a Piezoelectric (PZT) patch actuator/sensor based semi-active control system for the vibration suppression problem of solar sail booms. Accordingly, we develop a suitable mathematical and computer model for such studies and demonstrate the capabilities of the proposed approach with computer simulations.

Adetona, O.↗