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All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Genomic signatures in Variovorax enabling colonization of the Populus endosphere

Microbial colonization of plant roots involves strong selective pressures that shape the structure and function of root-associated communities. In particular, the endosphere represents a highly selective environment requiring host entry and in planta persistence. However, strain-specific microbial traits that enable endosphere colonization remain poorly understood. Here, we use a defined, genome-resolved community of 28 Variovorax strains isolated from the roots of Populus deltoides and Populus trichocarpa (poplar trees) to determine which strains partition between rhizosphere and endosphere compartments and to identify the genomic traits associated with endosphere specialization. By combining strain-resolved metagenomic profiling, comparative genomics, and functional assays, we demonstrate that dominant endosphere colonizers are enriched in genes related to nutrient metabolism, redox balance, transcriptional regulation, and a conserved L-fucose utilization pathway experimentally shown to enhance root colonization. Not all strains succeed through the same strategy. Community-wide functional profiling revealed a distinct and reduced set of traits in the endosphere, including orthogroups associated with low-abundance strains that were overlooked in strain-level analyses. These findings reveal that multiple ecological strategies, such as metabolic competition, regulatory adaptation, and niche specialization, can support endosphere colonization. Our results advance the understanding of how bacterial colonization traits are distributed and deployed within a plant microbiome and suggest that host filtering selects for distinct, and sometimes complementary, microbial strategies. This work supports a shift toward mechanistic, genome-resolved models of microbiome assembly and offers a framework for linking microbial function to host colonization success.

comparative genomics↗
DOE OSTI2015

State-selective charge transfer cross sections for light ion impact of atomic hydrogen

Owing to the utility of diagnosing plasma properties such as impurity concentration and spatial distribution, and plasma temperature and rotation, by detection of photon emission following capture of electrons from atomic hydrogen to excited states of multiply charged ions, new calculations of state-selective charge transfer involving light ions have been carried out using the atomic orbital close-coupling and the classical trajectory Monte Carlo methods. By comparing these with results of other approaches applicable in a lower impact energy regime, and by benchmarking them using key experimental data, knowledge of the cross sections can be made available across the range parameters needed by fusion plasma diagnostics.

Schultz, D. R.↗
DOE OSTI2015

Association of short-term exposure to ground-level ozone and respiratory outpatient clinic visits in a rural location – Sublette County, Wyoming, 2008–2011

Objective: Short-term exposure to ground-level ozone has been linked to adverse respiratory and other health effects; previous studies typically have focused on summer ground-level ozone in urban areas. During 2008–2011, Sublette County, Wyoming (population: ~10,000 persons), experienced periods of elevated ground-level ozone concentrations during the winter. This study sought to evaluate the association of daily ground-level ozone concentrations and health clinic visits for respiratory disease in this rural county. Methods: Clinic visits for respiratory disease were ascertained from electronic billing records of the two clinics in Sublette County for January 1, 2008–December 31, 2011. A time-stratified case-crossover design, adjusted for temperature and humidity, was used to investigate associations between ground-level ozone concentrations measured at one station and clinic visits for a respiratory health concern by using an unconstrained distributed lag of 0–3 days and single-day lags of 0 day, 1 day, 2 days, and 3 days. Results: The data set included 12,742 case-days and 43,285 selected control-days. The mean ground-level ozone observed was 47±8 ppb. The unconstrained distributed lag of 0–3 days was consistent with a null association (adjusted odds ratio [aOR]: 1.001; 95% confidence interval [CI]: 0.990–1.012); results for lags 0, 2, and 3 days were consistent with the null. However, the results for lag 1 were indicative of a positive association; for every 10-ppb increase in the 8-h maximum average ground-level ozone, a 3.0% increase in respiratory clinic visits the following day was observed (aOR: 1.031; 95% CI: 0.994–1.069). Season modified the adverse respiratory effects: ground-level ozone was significantly associated with respiratory clinic visits during the winter months. The patterns of results from all sensitivity analyzes were consistent with the a priori model. Conclusions: The results demonstrate an association of increasing ground-level ozone with an increase in clinic visits for adverse respiratory-related effects in the following day (lag day 1) in Sublette County; the magnitude was strongest during the winter months; this association during the winter months in a rural location warrants further investigation. - Highlights: • We assessed elevated ground-level ozone in frontier Sublette County, Wyoming. • Ground-level ozone concentrations were moderately to highly correlated between stations. • Adverse respiratory-related clinic visits occurred year round at lag 1. • Strongest association of clinic visits was in the coldest months at lag 1.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2018

Selective Electrocatalytic Reduction of CO 2 into CO at Small, Thiol-Capped Au/Cu Nanoparticles

The electrochemical CO 2 reduction reaction (CO 2 RR) is a promising approach for converting fossil fuel emissions into environmentally sustainable chemicals and fuels. The ability to control the surface structure of CO 2 RR nanocatalysts provides an opportunity to tune product selectivity. Bimetallic gold–copper catalysts have been identified as emerging electrocatalyst candidates, but Cu incorporation typically lowers product selectivity compared with pure Au. Here we show sustained CO selectivity and activity up to 49% Cu content in small (<2 nm), thiol-capped Au/Cu nanoparticles (NPs). Bimetallic NPs containing 49% Cu selectivity converted CO 2 into CO with 100 ± 6% CO Faradaic efficiency and average mass activity of ~500 mA/mg during a 12 h electrolysis experiment at –0.8 V vs RHE. Au/Cu NPs synthesized without thiol ligands selectively produced H 2 , whereas larger (>10 nm), thermally dethiolated Au/Cu NPs produced a wider product distribution including H 2 , CO, and C 2 H 4 . Density functional theory (DFT) modeling of CO 2 RR and H 2 evolution at realistic, thiol-capped Au/Cu NP structures indicated that copper–thiol surface structures sustained CO selectivity by stabilizing key *CO intermediates while making *H binding less favorable. Calculations also predicted that removing a significant fraction of the thiol ligands would increase *CO binding strength such that desorption of CO product molecules could become the most thermodynamically challenging step. This result, coupled with increased *H stability on dethiolated nanoclusters, points to decreased CO 2 RR selectivity for small, ligand-free catalysts, which is in line with experimental observations from our group and others. Here, our results demonstrate that thiol-ligand surface structures can sustain the CO selectivity of bimetallic Au/Cu NPs and reduce precious metal requirements for CO 2 RR.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Application Summary Report 22: LED MR16 Lamps

This report analyzes the independently tested photometric performance of 27 LED MR16 lamps. It describes initial performance based on light output, efficacy, distribution, color quality, electrical characteristics, and form factor, with comparisons to a selection of benchmark halogen MR16s and ENERGY STAR qualification thresholds. Three types of products were targeted. First, CALiPER sought 3000 K lamps with the highest rated lumen output (i.e., at least 500 lm) or a claim of equivalency to a 50 W halogen MR16 or higher. The test results indicate that while the initial performance of LED MR16s has improved across the board, market-available products still do not produce the lumen output and center beam intensity of typical 50 W halogen MR16 lamps. In fact, most of the 18 lamps in this category had lower lumen output and center beam intensity than a typical 35 W halogen MR16 lamp. Second, CALiPER sought lamps with a CRI of 90 or greater. Only four manufacturers were identified with a product in this category. CALiPER testing confirmed the performance of these lamps, which are a good option for applications where high color fidelity is needed. A vast majority of the LED MR16 lamps have a CRI in the low 80s; this is generally acceptable for ambient lighting, but may not always be acceptable for focal lighting. For typical LED packages, there is a fundamental tradeoff between CRI and efficacy, but the lamps in the high-CRI group in this report still offer comparable performance to the rest of the Series 22 products in other performance areas. Finally, CALiPER sought lamps with a narrow distribution, denoted as a beam angle less than 15°. Five such lamps were purchased. Notably, no lamp was identified as having high lumen output (500 lumens or greater), high CRI (90 or greater), a narrow distribution (15° or less), and an efficacy greater than 60 lm/W. This would be an important achievement for LED MR16s especially if output could reach approximately 700 800 lumens, or the approximate equivalent of a 50 W halogen MR16 lamp. Many factors beyond photometric performance should be considered during specification. For example, performance over time, transformer and dimmer compatibility, and total system performance are all critical to a successful installation. Subsequent CALiPER reports will investigate more complex issues.

CALiPER↗
DOE OSTI2021

Short-term apartment-level load forecasting using a modified neural network with selected auto-regressive features

Residential electricity load profiles and their diversity have become increasingly important to realize the benefits of Smart or Transactive Energy Networks (TENs). An important element of TENs will be practical, accurate, and implementable residential load forecasting techniques. While there have been many approaches to short-term load forecasting, few have included forecasting for individual households, partly because the high volatility and idiosyncrasies present in individual household load data can pose significant challenges. In this study, we develop a Convolutional Long Short-Term Memory-based neural network with Selected Autoregressive Features (termed a CLSAF model) to improve short-term household electricity load forecasting accuracy by employing three strategies: autoregressive features selection, exogenous features selection, and a “default” state to avoid overfitting at times of high load volatility. We include aggregations of apartments to floor and building level, because utilities may favor transactive approaches that rely on aggregator models, e.g., a cluster of consumers as opposed to an individual. We demonstrate that the CLSAF model, by virtue of its enhanced feature representation and modest computational resources, can accomplish load forecasting in a multi-family residential building across three spatial granularities (individual apartment/household, floor, and building levels), with an accuracy improvement of up to 25% compared to a persistence model. We propose a data screening technique to characterize time-series electricity-load data. This technique is suitable for integration into a TEN ecosystem and allows one to estimate confidence levels of the load forecasts to optimize computational resources and the risks associated with uncertain forecasts.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2020

Supernova host galaxies in the dark energy survey: I. Deep coadds, photometry, and stellar masses

ABSTRACT The 5-yr Dark Energy Survey Supernova Programme (DES-SN) is one of the largest and deepest transient surveys to date in terms of volume and number of supernovae. Identifying and characterizing the host galaxies of transients plays a key role in their classification, the study of their formation mechanisms, and the cosmological analyses. To derive accurate host galaxy properties, we create depth-optimized coadds using single-epoch DES-SN images that are selected based on sky and atmospheric conditions. For each of the five DES-SN seasons, a separate coadd is made from the other four seasons such that each SN has a corresponding deep coadd with no contaminating SN emission. The coadds reach limiting magnitudes of order ∼27 in g band, and have a much smaller magnitude uncertainty than the previous DES-SN host templates, particularly for faint objects. We present the resulting multiband photometry of host galaxies for samples of spectroscopically confirmed type Ia (SNe Ia), core-collapse (CCSNe), and superluminous (SLSNe) as well as rapidly evolving transients (RETs) discovered by DES-SN. We derive host galaxy stellar masses and probabilistically compare stellar-mass distributions to samples from other surveys. We find that the DES spectroscopically confirmed sample of SNe Ia selects preferentially fewer high-mass hosts at high-redshift compared to other surveys, while at low redshift the distributions are consistent. DES CCSNe and SLSNe hosts are similar to other samples, while RET hosts are unlike the hosts of any other transients, although these differences have not been disentangled from selection effects.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Color-magnitude distribution of face-on nearby galaxies in Sloan digital sky survey DR7

We have analyzed the distributions in the color-magnitude diagram (CMD) of a large sample of face-on galaxies to minimize the effect of dust extinctions on galaxy color. About 300,000 galaxies with log (a/b) < 0.2 and redshift z < 0.2 are selected from the Sloan Digital Sky Survey DR7 catalog. Two methods are employed to investigate the distributions of galaxies in the CMD, including one-dimensional (1D) Gaussian fitting to the distributions in individual magnitude bins and two-dimensional (2D) Gaussian mixture model (GMM) fitting to galaxies as a whole. We find that in the 1D fitting, two Gaussians are not enough to fit galaxies with the excess present between the blue cloud and the red sequence. The fitting to this excess defines the center of the green valley in the local universe to be (u – r){sub 0.1} = –0.121M {sub r,} 0{sub .1} – 0.061. The fraction of blue cloud and red sequence galaxies turns over around M {sub r,} {sub 0.1} ∼ –20.1 mag, corresponding to stellar mass of 3 × 10{sup 10} M {sub ☉}. For the 2D GMM fitting, a total of four Gaussians are required, one for the blue cloud, one for the red sequence, and the additional two for the green valley. The fact that two Gaussians are needed to describe the distributions of galaxies in the green valley is consistent with some models that argue for two different evolutionary paths from the blue cloud to the red sequence.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

The Role of the Most Luminous Obscured AGNs in Galaxy Assembly at z ∼ 2

We present Hubble Space Telescope WFC3 F160W imaging and infrared spectral energy distributions for 12 extremely luminous, obscured active galactic nuclei (AGNs) at 1.8 < z < 2.7 selected via “hot, dust-obscured” mid-infrared colors. Their infrared luminosities span (2–15) × 10{sup 13} L {sub ⊙}, making them among the most luminous objects in the universe at z ∼ 2. In all cases, the infrared emission is consistent with arising at least for the most part from AGN activity. The AGN fractional luminosities are higher than those in either submillimeter galaxies or AGNs selected via other mid-infrared criteria. Adopting the G , M {sub 20}, and A morphological parameters, together with traditional classification boundaries, infers that three-quarters of the sample are mergers. Our sample does not, however, show any correlation between the considered morphological parameters and either infrared luminosity or AGN fractional luminosity. Moreover, the asymmetries and effective radii of our sample are distributed identically to those of massive galaxies at z ∼ 2. We conclude that our sample is not preferentially associated with mergers, though a significant merger fraction is still plausible. Instead, we propose that our sample includes examples of the massive galaxy population at z ∼ 2 that harbor a briefly luminous, “flickering” AGN and in which the G and M {sub 20} values have been perturbed due to either the AGN and/or the earliest formation stages of a bulge in an inside-out manner. Furthermore, we find that the mass assembly of the central black holes in our sample leads the mass assembly of any bulge component. Finally, we speculate that our sample represents a small fraction of the immediate antecedents of compact star-forming galaxies at z ∼ 2.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1975

Southern Arizona riparian habitat: Spatial distribution and analysis

The objectives of this study were centered around the demonstration of remote sensing as an inventory tool and researching the multiple uses of riparian vegetation. Specific study objectives were to: (1) map riparian vegetation along the Gila River, San Simon Creek, San Pedro River, Pantano Wash, (2) determine the feasibility of automated mapping using LANDSAT-1 computer compatible tapes, (3) locate and summarize existing mpas delineating riparian vegetation, (4) summarize data relevant to Southern Arizona's riparian products and uses, (5) document recent riparian vegetation changes along a selected portion of the San Pedro River, (6) summarize historical changes in composition and distribution of riparian vegetation, and (7) summarize sources of available photography pertinent to Southern Arizona.

Lacey, J. R.↗
DOE OSTI2023

Transmission and Distribution Real-Time Analysis Software for Monitoring and Control: Design and Simulation Testing

The US electric grid is facing operational, stability, and security challenges. Transmission system operators need some measure of visibility into distribution system renewable generation. Distribution system generation needs to support transmission system voltage. The grid is experiencing an expansion in measurement systems. How to take full advantage of this expansion and defend against attacks, both cyber and physical, poses additional challenges. This paper introduces software designed to meet these challenges. At the center of the software is an Integrated System Model (ISM) that spans from transmission to secondary distribution. The ISM is employed in real-time abnormality detection, voltage stability forecasting, and multi-mode control. The software architecture along with selected analysis modules is presented. Testing results are presented for: 1—attacks on utility infrastructure; 2—energy savings from optimal control; 3—distribution system control response during a low voltage transmission system event; 4—cyber-attacks on PV inverters, where physical inverters are used in hardware-in-the-simulation-loop studies. Contributions of this work include real-time analysis that spans from three-phase transmission through secondary distribution; an approach for detecting abnormalities that employs measurements from three independent measurement systems; and a multi-mode distribution system control that responds to cyber-attacks, physical attacks, equipment failures, and transmission system needs.

14 SOLAR ENERGY↗
DOE OSTI2024

Successful Cleanroom Installation of PIP-II SSR2 Coupler Using Robotic Arm

The Fermilab Side-Coupled Linac accelerates H- beam from 116 MeV to 400 MeV through seven 805 MHz modules. Twelve wire scanners are present in the Side Coupled Linac and four are present in the transfer line between the Linac and the Booster synchrotron ring. These wire scanners act as important diagnostic instruments to directly collect information on the beam s transverse distribution. The manipulation of the conditions of wire scanner data collection enables further characterization of the beamline, such as calculating emittance and the Twiss parameters of the beam at select regions. Here we present the results of these studies and characterization of the non-Gaussian transverse beam distribution observed.

Narug, C.↗
DOE OSTI2013

Transverse momentum-dependent parton distribution functions in lattice QCD

A fundamental structural property of the nucleon is the distribution of quark momenta, both parallel as well as perpendicular to its propagation. Experimentally, this information is accessible via selected processes such as semi-inclusive deep inelastic scattering (SIDIS) and the Drell-Yan process (DY), which can be parametrized in terms of transversemomentum-dependent parton distributions (TMDs). On the other hand, these distribution functions can be extracted from nucleon matrix elements of a certain class of bilocal quark operators in which the quarks are connected by a staple-shaped Wilson line serving to incorporate initial state (DY) or final state (SIDIS) interactions. A scheme for evaluating such matrix elements within lattice QCD is developed. This requires casting the calculation in a particular Lorentz frame, which is facilitated by a parametrization of the matrix elements in terms of invariant amplitudes. Exploratory results are presented for the time-reversal odd Sivers and Boer-Mulders transverse momentum shifts.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2014

Selective Functionalization of the Nanogap of a Plasmonic Dimer

We report a self-developing anisotropic gold/polymer hybrid nanosystem that precisely places dye molecules at the plasmonic hotspot of metal nanostructures for sensing and photonics applications. Unlike conventional molecule-particle configurations, the anisotropic hybrid nanosystem (AHN) introduces an anisotropic spatial distribution of dye-containing active medium. This allows us to precisely overlap the near-field spatial distribution with the active medium and rule out the contribution from the background molecules. This overlap effect selectively highlights the optical response of the molecules of interest, i.e., molecules located at the hotspots. Our AHN consists of gold nanodimers whose gaps have been filled with methylene blue molecules. They have been studied by plasmon-enhanced Raman spectroscopy as a probing tool. The AHN opens new doors not only for fundamental studies and photonics applications of molecule-particle interactions, but also for molecular trapping methods at the nanoscale.

hybrid nanostructures↗
DOE OSTI2014

Ion Exchange Distribution Coefficient Tests and Computer Modeling at High Ionic Strength Supporting Technetium Removal Resin Maturation

The primary treatment of the tank waste at the DOE Hanford site will be done in the Waste Treatment and Immobilization Plant (WTP) that is currently under construction. The baseline plan for this facility is to treat the waste, splitting it into High Level Waste (HLW) and Low Activity Waste (LAW). Both waste streams are then separately vitrified as glass and poured into canisters for disposition. The LAW glass will be disposed onsite in the Integrated Disposal Facility (IDF). There are currently no plans to treat the waste to remove technetium, so its disposition path is the LAW glass. Due to the water solubility properties of pertechnetate and long half-life of 99 Tc, effective management of 99 Tc is important to the overall success of the Hanford River Protection Project mission. To achieve the full target WTP throughput, additional LAW immobilization capacity is needed, and options are being explored to immobilize the supplemental LAW portion of the tank waste. Removal of 99 Tc, followed by off-site disposal, would eliminate a key risk contributor for the IDF Performance Assessment (PA) for supplemental waste forms, and has potential to reduce treatment and disposal costs. Washington River Protection Solutions (WRPS) is developing some conceptual flow sheets for supplemental LAW treatment and disposal that could benefit from technetium removal. One of these flowsheets will specifically examine removing 99 Tc from the LAW feed stream to supplemental immobilization. To enable an informed decision regarding the viability of technetium removal, further maturation of available technologies is being performed. This report contains results of experimental ion exchange distribution coefficient testing and computer modeling using the resin SuperLig ® 639 a to selectively remove perrhenate from high ionic strength simulated LAW. It is advantageous to operate at higher concentration in order to treat the waste stream without dilution and to minimize the volume of the final wasteform. This work examined the impact of high ionic strength, high density, and high viscosity if higher concentration LAW feed solution is used. Perrhenate (ReO 4 - ) has been shown to be a good nonradioactive surrogate for pertechnetate in laboratory testing for this ion exchange resin, and the performance bias is well established. Equilibrium contact testing with 7.8 M [Na + ] average simulant concentrations indicated that the SuperLig ® 639 resin average perrhenate distribution coefficient was 368 mL/g at a 100:1 phase ratio. Although this indicates good performance at high ionic strength, an equilibrium test cannot examine the impact of liquid viscosity, which impacts the diffusivity of ions and therefore the loading kinetics. To get an understanding of the effect of diffusivity, modeling was performed, which will be followed up with column tests in the future.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
NASA NTRS2012

The Atacama Cosmology Telescope: Relation Between Galaxy Cluster Optical Richness and Sunyaev-Zel'dovich Effect

We present the measured Sunyaev-Zel'dovich (SZ) flux from 474 optically-selected MaxBCG clusters that fall within the Atacama Cosmology Telescope (ACT) Equatorial survey region. The ACT Equatorial region used in this analysis covers 510 square degrees and overlaps Stripe 82 of the Sloan Digital Sky Survey. We also present the measured SZ flux stacked on 52 X-ray-selected MCXC clusters that fall within the ACT Equatorial region and an ACT Southern survey region covering 455 square degrees. We find that the measured SZ flux from the X-ray-selected clusters is consistent with expectations. However, we find that the measured SZ flux from the optically-selected clusters is both significantly lower than expectations and lower than the recovered SZ flux measured by the Planck satellite. Since we find a lower recovered SZ signal than Planck, we investigate the possibility that there is a significant offset between the optically-selected brightest cluster galaxies (BCGs) and the SZ centers, to which ACT is more sensitive due to its finer resolution. Such offsets can arise due to either an intrinsic physical separation between the BCG and the center of the gas concentration or from misidentification of the cluster BCG. We find that the entire discrepancy for both ACT and Planck can be explained by assuming that the BCGs are offset from the SZ maxima with a uniform random distribution between 0 and 1.5 Mpc. In contrast, the physical separation between BCGs and X-ray peaks for an X-ray-selected subsample of MaxBCG clusters shows a much narrower distribution that peaks within 0.2 Mpc. We conclude that while offsets between BCGs and SZ peaks may be an important component in explaining the discrepancy, it is likely that a combination of factors is responsible for the ACT and Planck measurements. Several effects that can lower the SZ signal equally for both ACT and Planck, but not explain the difference in measured signals, include a larger percentage of false detections in the MaxBCG sample, a lower normalization of the mass-richness relation, radio or infrared galaxy contamination of the SZ flux, and a low intrinsic SZ signal. In the latter two cases, the effects would need to be preferentially more significant in the optically-selected MaxBCG sample than in the MCXC X-ray sample.

Sehgal, Neelima↗
NASA NTRS2010

Operational Dynamic Configuration Analysis

Sectors may combine or split within areas of specialization in response to changing traffic patterns. This method of managing capacity and controller workload could be made more flexible by dynamically modifying sector boundaries. Much work has been done on methods for dynamically creating new sector boundaries [1-5]. Many assessments of dynamic configuration methods assume the current day baseline configuration remains fixed [6-7]. A challenging question is how to select a dynamic configuration baseline to assess potential benefits of proposed dynamic configuration concepts. Bloem used operational sector reconfigurations as a baseline [8]. The main difficulty is that operational reconfiguration data is noisy. Reconfigurations often occur frequently to accommodate staff training or breaks, or to complete a more complicated reconfiguration through a rapid sequence of simpler reconfigurations. Gupta quantified a few aspects of airspace boundary changes from this data [9]. Most of these metrics are unique to sector combining operations and not applicable to more flexible dynamic configuration concepts. To better understand what sort of reconfigurations are acceptable or beneficial, more configuration change metrics should be developed and their distribution in current practice should be computed. This paper proposes a method to select a simple sequence of configurations among operational configurations to serve as a dynamic configuration baseline for future dynamic configuration concept assessments. New configuration change metrics are applied to the operational data to establish current day thresholds for these metrics. These thresholds are then corroborated, refined, or dismissed based on airspace practitioner feedback. The dynamic configuration baseline selection method uses a k-means clustering algorithm to select the sequence of configurations and trigger times from a given day of operational sector combination data. The clustering algorithm selects a simplified schedule containing k configurations based on stability score of the sector combinations among the raw operational configurations. In addition, the number of the selected configurations is determined based on balance between accuracy and assessment complexity.

Lai, Chok Fung↗
DOE OSTI2019

Structure-based lead optimization to improve the antifungal potency of the tetrahydroimidazo pyridine inhibitors targeted to Candida albicans dihydrofolate reductase and lanosterol 14-alpha-demethylase

We investigate the binding and inhibition profiles for a selected dataset of tetrahydroimidazo pyridine molecules against Candida albicans dihydrofolate reductase (DHFR) and lanosterol 14-alpha-demethylase (CYP51). A hit molecule was screened and identified through Lipinski’s rule of five, ADMET (absorption, distribution, metabolism, excretion, and toxicity), and the molecular docking. Some inhibitors of our design have shown positive drug scores, good solubilities, and high docking scores over the selected dataset. The first-principles calculation based on the density functional theory was carried out to understand how the electronic distributions of frontier orbitals of molecules affect their inhibition profiles. The present structure-based approach enabled us to design new pharmacophore analogs with improved ADMET profile, drug scores, and docking scores against selected receptors. .

60 APPLIED LIFE SCIENCES↗