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All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Metal–organic coordination architectures of tetrazole heterocycle ligands bearing acetate groups: Synthesis, characterization and magnetic properties

Two new coordination complexes with tetrazole heterocycle ligands bearing acetate groups, [Co(L){sub 2}]{sub n} (1) and [Co{sub 3}(L){sub 4}(N{sub 3}){sub 2}·2MeOH]{sub n} (2) (L=tetrazole-1-acetate) have been synthesized and structurally characterized. Single crystal structure analysis shows that the cobalt-complex 1 has the 3D 3,6-connected (4{sup 2}.6){sub 2}(4{sup 4}.6{sup 2}.8{sup 8}.10)-ant topology. By introducing azide in this system, complex 2 forms the 2D network containing the [Co{sub 3}] units. And the magnetic properties of 1 and 2 have been studied. - Graphical abstract: The synthesis, crystal structure, and magnetic properties of the new coordination complexes with tetrazole heterocycle ligands bearing acetate groups are reported. - Highlights: • Two novel Cobalt(II) complexes with tetrazole acetate ligands were synthesized. • The magnetic properties of two complexes were studied. • Azide as co-ligand resulted in different structures and magnetic properties. • The new coordination mode of tetrazole acetate ligand was obtained.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Transmutation approximations for the application of hybrid Monte Carlo/deterministic neutron transport to shutdown dose rate analysis

In fusion energy systems (FES) neutrons born from burning plasma activate system components. The photon dose rate after shutdown from resulting radionuclides must be quantified. This shutdown dose rate (SDR) is calculated by coupling neutron transport, activation analysis, and photon transport. The size, complexity, and attenuating configuration of FES motivate the use of hybrid Monte Carlo (MC)/deterministic neutron transport. The Multi-Step Consistent Adjoint Driven Importance Sampling (MS-CADIS) method can be used to optimize MC neutron transport for coupled multiphysics problems, including SDR analysis, using deterministic estimates of adjoint flux distributions. When used for SDR analysis, MS-CADIS requires the formulation of an adjoint neutron source that approximates the transmutation process. In this work, transmutation approximations are used to derive a solution for this adjoint neutron source. It is shown that these approximations are reasonably met for typical FES neutron spectra and materials over a range of irradiation scenarios. When these approximations are met, the Groupwise Transmutation (GT)-CADIS method, proposed here, can be used effectively. GT-CADIS is an implementation of the MS-CADIS method for SDR analysis that uses a series of single-energy-group irradiations to calculate the adjoint neutron source. For a simple SDR problem, GT-CADIS provides speedups of 200 100 relative to global variance reduction with the Forward-Weighted (FW)-CADIS method and 9 ± 5 • 10 4 relative to analog. As a result, this work shows that GT-CADIS is broadly applicable to FES problems and will significantly reduce the computational resources necessary for SDR analysis.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Artificial intelligence in cryo-EM protein particle picking: recent advances and remaining challenges

Abstract Cryo-electron microscopy (cryo-EM) has revolutionized structural biology by enabling the determination of high-resolution 3-Dimensional (3D) structures of large biological macromolecules. Protein particle picking, the process of identifying individual protein particles in cryo-EM micrographs for building protein structures, has progressed from manual and template-based methods to sophisticated artificial intelligence (AI)-driven approaches in recent years. This review critically examines the evolution and current state of cryo-EM particle picking methods, with an emphasis on the impact of AI. We conducted a comparative evaluation of popular AI-based particle picking methods, using both general machine learning metrics and specific cryo-EM structure determination metrics. This analysis involved constructing the 3D density map from the picked protein particles and assessing the obtained resolution and particle orientation diversity, underscoring the significant impact of AI on cryo-EM particle picking. Despite the advancements, we also identified key obstacles, such as handling complex micrographs with small proteins. The analysis provides insights into the future development of more sophisticated and fully automated AI methods in cryo-EM particle recognition.

Biochemistry & Molecular Biology↗
DOE OSTI2020

Experimental determination of electron attenuation lengths in complex materials by means of epitaxial film growth: advantages and challenges

Accurate electron attenuation lengths are of critical importance in using electron spectroscopic methods to quantitatively characterize complex materials. Here we show that analysis of core-level and valence-band x-ray photoelectron spectra excited with monochromatic AlK? x-rays from the substrate and measured as a function of film thickness can be used to determine electron attenuation lengths in epitaxial SrTiO3 films on Ge(001). Closely lattice-matched epitaxial heterojunctions are ideal systems for determining attenuation lengths provided the films grow in a layer-by-layer fashion, leading to atomically flat surfaces, and the buried interfaces are atomically abrupt. In principle, either the rate of attenuation of substrate peak intensities or the rate of increase of film peak intensities can be used for this purpose. However, we find that structural nonuniformities in the films reduce the accuracy of electron attenuation lengths determined from photoelectrons that originate within the films. A more reliable source of information is found in photoelectrons from the substrate which traverse the film. By using the energy dependence of calculated electron attenuation lengths from the NIST database in combination with Ge 3d core and Ge-derived valence band intensities, we determine electron attenuation length as a function of kinetic energy for SrTiO3.

Chambers, Scott A.↗
DOE OSTI2016

First comprehensive structural and biophysical analysis of MAPK13 inhibitors targeting DFG-in and DFG-out binding modes

Background: P38 MAP kinases are centrally involved in mediating extracellular signaling in various diseases. While much attention has previously been focused on the ubiquitously expressed family member MAPK14 (p38α), recent studies indicate that family members such as MAPK13 (p38δ) display a more selective cellular and tissue expression and might therefore represent a specific kinase to target in certain diseases. Methods: To facilitate the design of potent and specific inhibitors, we present in this paper the structural, biophysical, and functional characterization of two new MAPK13-inhibitor complexes, as well as the first comprehensive structural, biophysical, and functional analysis of MAPK13 complexes with four different inhibitor compounds of greatly varying potency. Results: These inhibitors display IC 50 values either in the nanomolar range or micromolar range (> 800-fold range). The nanomolar inhibitors exhibit much longer ligand-enzyme complex half-lives compared to the micromolar inhibitors as measured by biolayer interferometry. Crystal structures of the MAPK13 inhibitor complexes reveal that the nanomolar inhibitors engage MAPK13 in the DFG-out binding mode, while the micromolar inhibitors are in the DFG-in mode. Detailed structural and computational docking analyses suggest that this difference in binding mode engagement is driven by conformational restraints imposed by the chemical structure of the inhibitors, and may be fortified by an additional hydrogen bond to MAPK13 in the nanomolar inhibitors. Conclusions: These studies provide a structural basis for understanding the differences in potency exhibited by these inhibitors. General significance: They also provide the groundwork for future studies to improve specificity, potency, pharmacodynamics, and pharmacokinetic properties.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2016

[Sb{sub 4}Au{sub 4}Sb{sub 4}]{sup 2−}: A designer all-metal aromatic sandwich

We report on the computational design of an all-metal aromatic sandwich, [Sb{sub 4}Au{sub 4}Sb{sub 4}]{sup 2−}. The triple-layered, square-prismatic sandwich complex is the global minimum of the system from Coalescence Kick and Minima Hopping structural searches. Following a standard, qualitative chemical bonding analysis via canonical molecular orbitals, the sandwich complex can be formally described as [Sb{sub 4}]{sup +}[Au{sub 4}]{sup 4−}[Sb{sub 4}]{sup +}, showing ionic bonding characters with electron transfers in between the Sb{sub 4}/Au{sub 4}/Sb{sub 4} layers. For an in-depth understanding of the system, one needs to go beyond the above picture. Significant Sb → Au donation and Sb ← Au back-donation occur, redistributing electrons from the Sb{sub 4}/Au{sub 4}/Sb{sub 4} layers to the interlayer Sb–Au–Sb edges, which effectively lead to four Sb–Au–Sb three-center two-electron bonds. The complex is a system with 30 valence electrons, excluding the Sb 5s and Au 5d lone-pairs. The two [Sb{sub 4}]{sup +} ligands constitute an unusual three-fold (π and σ) aromatic system with all 22 electrons being delocalized. An energy gap of ∼1.6 eV is predicted for this all-metal sandwich. The complex is a rare example for rational design of cluster compounds and invites forth-coming synthetic efforts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Advancing Concentrating Solar Thermal Modeling Using System Advisor Model (SAM)

Concentrating solar thermal (CST) technologies play a critical role in enabling dispatchable power and high-temperature industrial heat applications. Accurate and flexible modeling tools are essential for evaluating system performance, guiding technology research and development, and informing investment decisions. The National Laboratory of the Rockies's System Advisor Model (SAM) is a widely used techno-economic simulation platform for CST systems, providing detailed performance and financial modeling capabilities for multiple CST system configurations. SAM integrates physics-based performance models with financial analysis to simulate the behavior of complex energy systems under realistic operating conditions. For CST technologies (including tower, parabolic trough, and linear Fresnel), SAM enables hourly simulations using site-specific weather data that ensure feasible operating conditions and convergence of mass and energy between core system components (i.e., solar field, receiver, thermal energy storage, and power cycle). These capabilities allow researchers and developers to evaluate annual energy production, capacity factors, levelized cost of energy (LCOE), and system dispatch strategies. A key advantage of SAM lies in its flexibility for parametric analysis and large-scale computational studies. Users can vary system design parameters such as heliostat field layout, receiver dimensions, thermal energy storage capacity, power block sizing, and installation cost assumptions to investigate their impact on system performance and financial metrics. When combined with automated scripting through LK, SDKTool, or Python interfaces, SAM enables high-throughput simulation workflows that support sensitivity analysis, technology benchmarking, and optimization studies. These approaches are particularly valuable for next-generation CST concepts, where design spaces are large and system interactions are complex. Another important capability of SAM is its support for dispatch optimization and thermal energy storage modeling, which are central to the value proposition of CST technologies. The ability to simulate integrated storage and flexible power generation allows researchers to explore strategies that maximize grid value, improve capacity utilization, and enhance integration with variable resources such as photovoltaic and wind generation. This poster will present an overview of SAM's thermal system modeling capabilities including concentrating solar. Additionally, we will highlight new feature developments including: 1) implementing Google's OR-Tools optimization platform for faster and more robust dispatch optimization, 2) developing a new power load following controller for modeling behind-the-meter applications, 3) enabling direct modeling of CSP-PV hybrid systems with the inclusion of battery storage, and 4) developing a multi-receiver falling particle Gen3 system model.

14 SOLAR ENERGY↗
DOE OSTI2019

Hexanuclear and Heptanuclear Nickel(II) Complexes of with a Non-Schiff-Base Tetradentate Ligand: an Example of Slow Motion Ferromagnetic Phase Transition at Very Low Temperature

Hexanuclear and heptanuclear nickel(II) complexes with N,N′-bis(2-hydroxy-3,5-dimethylbenzyl-1,2-ethanediamine (H{sub 2}hdde), [Ni{sub 6}(hdde){sub 3}(OH){sub 4}(NO{sub 3}){sub 2}(H{sub 2}O){sub 2}]·2dmf (dmf = N,N-dimethylformamide) and [Ni{sub 7}(hdde){sub 3}(OH){sub 6}(dmac){sub 3}](ClO{sub 4}){sub 2} (dmac = N,N-dimethylacetamide), were investigated. The latter complex was newly synthesized and the single-crystal X-ray structure analysis revealed a wheel-shaped heptanuclear cluster. These complexes showed a ferromagnetic interaction in the temperature dependence of magnetic susceptibilities. The micro-SQUID data of the former complex did not show SMM property, whereas the AC susceptibility measurements suggested SMM-like behavior and the zero-field-cooled and field-cooled studies showed a ferromagnetic transition near 240 mK for the latter complex.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Structural and mechanistic insights into Mcm2-7 double-hexamer assembly and function

Eukaryotic cells license each DNA replication origin during G1 phase by assembling a prereplication complex that contains a Mcm2–7 (minichromosome maintenance proteins 2–7) double hexamer. During S phase, each Mcm2–7 hexamer forms the core of a replicative DNA helicase. However, the mechanisms of origin licensing and helicase activation are poorly understood. The helicase loaders ORC–Cdc6 function to recruit a single Cdt1–Mcm2–7 heptamer to replication origins prior to Cdt1 release and ORC–Cdc6–Mcm2–7 complex formation, but how the second Mcm2–7 hexamer is recruited to promote double-hexamer formation is not well understood. Here, structural evidence for intermediates consisting of an ORC–Cdc6–Mcm2–7 complex and an ORC–Cdc6–Mcm2–7–Mcm2–7 complex are reported, which together provide new insights into DNA licensing. Detailed structural analysis of the loaded Mcm2–7 double-hexamer complex demonstrates that the two hexamers are interlocked and misaligned along the DNA axis and lack ATP hydrolysis activity that is essential for DNA helicase activity. Moreover, we show that the head-to-head juxtaposition of the Mcm2–7 double hexamer generates a new protein interaction surface that creates a multisubunit-binding site for an S-phase protein kinase that is known to activate DNA replication. The data suggest how the double hexamer is assembled and how helicase activity is regulated during DNA licensing, with implications for cell cycle control of DNA replication and genome stability.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2015

Two novel metal-organic frameworks based on linear dicarboxylic acid and 5-(4-pyridyl)tetrazole

Two isomorphic metal-organic frameworks, [Co{sub 2}(4-Ptz){sub 2}(BDC)(DMA)]{sub n} (1) and [Co{sub 2}(4-Ptz){sub 2}(2-NH{sub 2}-BDC)(DMA)]{sub n} (2) (4-Ptz=5-(4-Pyridyl)tetrazole, H{sub 2}BDC=Terephthalic Acid, 2-NH{sub 2}-H{sub 2}BDC=2-Aminoterephthalic Acid, DMA=N,N-dimethylacetamide), have been successfully constructed through solvothermal reactions. Crystallographic data analysis reveals a binuclear Co(II) cluster-based structure for 1 and 2, which were constructed by bridging two neighboring Co(II) ions with teterazole rings of 4-Ptz ligand together with one DMA oxygen atom. Simplifying Co{sub 2} cluster as a 6-connecting node, complexes 1 and 2 reveal bcu-6 net. The CO{sub 2} adsorption isotherms measurement at 273 K manifests higher adsorption quantities for 2 (33.8 cm{sup 3}/g) than 1 (26.2 cm{sup 3}/g), which was attributed to the introduction of NH{sub 2}-group in 2. - Graphical abstract: Two mix-ligand based metal-organic frameworks were successfully constructed through solvothermal reaction. The two isomorphic complexes featured a topology of bcu-6 compared with 8-connected bcu net. Compound 2 with NH{sub 2}-function ligand showed improved CO{sub 2} adsorption. - Highlights: • Two novel MOFs have been synthesized by the strategy of mixed ligand. • Two isomorphic complexes featured a topology of bcu-6 compared with bcu net. • Compound 2 with NH{sub 2}-function ligand showed improved CO{sub 2} adsorption.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Integrated Experimental and Computational K-Edge X-ray Absorption Near-Edge Structure Analysis of Vanadium Catalysts

X-ray Absorption Near-Edge Structure (XANES) spectroscopy is a powerful tool to reveal key structural and electronic features of isolated catalytic sites, yet insights into molecular structure and more detailed orbital analysis through a combination of experimental and computed XANES analysis are necessary for accurate interpretation of the spectra, especially when significant heterogeneity exits among the catalytic sites. Herein, we present an integrated computational and experimental strategy to determine both primary and secondary bonding interactions within the XANES pre-edge region for organovanadium complexes, which was developed using a series of well-defined molecular vanadium complexes and then applied to the characterization of a supported organovanadium olefin hydrogenation catalyst. Time-dependent density functional theory is used to predict the energy of pre-edge XANES features for a series of vanadium complexes with a variety of oxidation states and local coordination environments. Further, a calibration scheme incorporating different density functionals and basis sets is established, resulting in an optimized scheme that accurately predicts pre-edge energies with a mean absolute error of 0.40 eV. Second-shell coordination (e.g., V---V) effects within XANES are identified through the analysis of the computed dominant orbital contributions for multi-vanadium complexes. Orbital analysis also provided confirmation that the vanadium-hydride formation combined with the heterogeneity of the catalytic active species in ole-fin hydrogenation caused the energy shift and broadening of the pre-edge peak after hydrogen treatment of the silica-supported organovanadium pre-catalyst. This work further elucidates computational XANES simulations and techniques potentially guiding characterization in surface organometallic chemistry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Analysis to evaluate predictors of fiberboard aging to guide surveillance sampling for the 9975 life extension program

During surveillance of the 9975 shipping package at the Savannah River Site K-Area Complex, several package dimensions are recorded. The analysis described in this report shows that, based on the current data analysis, two of these measurements, Upper Assembly Outer Diameter (UAOD) and Upper Assembly Inside Height (UAIH), do not have statistically significant aging trends regardless of wattage levels. In contrast, this analysis indicates that the measurement of Air Shield Gap (ASGap) does show a significant increase with age. It appears that the increase is greater for high wattage containers, but this result is dominated by two measurements from high-wattage containers. For all three indicators, additional high-wattage, older containers need to be examined before any definitive conclusions can be reached. In addition, the current analysis indicates that ASGap measurements for low and medium wattage containers are increasing slowly over time. To reduce uncertainties and better capture the aging trend for these containers, additional low and medium wattage older containers should also be examined. Based on this analysis, surveillance guidance is to augment surveillance containers resulting from 3013 surveillance with 9975-focused sampling that targets older, high wattage containers and also includes some older, low and medium wattage containers. This focused sampling began in 2015 and will continue in 2016. The UAOD, UAIH and ASGap data are highly variable. It is possible that additional factors such as seasonal variation and packaging site location might reduce variability and be useful for focusing surveillance and predicting aging.

42 ENGINEERING↗
DOE OSTI2013

A study on the maximum power transfer condition in an inductively coupled plasma using transformer circuit model

Correlations between the external discharge parameters (the driving frequency ω and the chamber dimension R) and plasma characteristics (the skin depth δ and the electron-neutral collision frequency ν{sub m}) are studied using the transformer circuit model [R. B. Piejak et al., Plasma Sources Sci. Technol. 1, 179 (1992)] when the absorbed power is maximized in an inductively coupled plasma. From the analysis of the transformer circuit model, the maximum power transfer conditions, which depend on the external discharge parameters and the internal plasma characteristics, were obtained. It was found that a maximum power transfer occurs when δ≈0.38R for the discharge condition at which ν{sub m}/ω≪1, while it occurs when δ≈√(2)√(ω/ν{sub m})R for the discharge condition at which ν{sub m}/ω≫1. The results of this circuit analysis are consistent with the stable last inductive mode region of an inductive-to-capacitive mode transition [Lee and Chung, Phys. Plasmas 13, 063510 (2006)], which was theoretically derived from Maxwell's equations. Our results were also in agreement with the experimental results. From this work, we demonstrate that a simple circuit analysis can be applied to explain complex physical phenomena to a certain extent.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Firmware Tampering Detection in Heavy-Duty Vehicles through J1939 CAN Analysis

Modern heavy-duty vehicles rely on complex networks of Electronic Control Units (ECUs) that communicate using the J1939 protocol. While this system makes it easier to update and configure vehicle components, it also opens the door to serious cybersecurity risks if not properly secured. This work investigates the potential for firmware tampering through the J1939 communication protocol, which enables ECU configuration and reprogramming over the Controller Area Network (CAN) bus. By monitoring CAN traffic during legitimate maintenance operations and reverse-engineering OEM diagnostic software, we identified common and proprietary J1939 message identifiers, authentication patterns, and vulnerabilities within Unified Diagnostic Services (UDS). These findings demonstrate that inadequate authentication mechanisms can allow malicious actors to alter ECU firmware or disable safety functions, posing severe operational and safety risks. Our analysis contributes to the development of vehicle intrusion detection systems capable of recognizing abnormal reprogramming activity and future firmware fingerprinting methods to verify software integrity across ECUs. This work highlights the importance of standardizing secure firmware authentication across manufacturers to strengthen cyber resilience in heavy-duty vehicle systems.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2011

Structural Basis of Neutralization of the Major Toxic Component from the Scorpion Centruroides noxius Hoffmann by a Human-derived Single-chain Antibody Fragment

It has previously been reported that several single-chain antibody fragments of human origin (scFv) neutralize the effects of two different scorpion venoms through interactions with the primary toxins of Centruroides noxius Hoffmann (Cn2) and Centruroides suffusus suffusus (Css2). Here we present the crystal structure of the complex formed between one scFv (9004G) and the Cn2 toxin, determined in two crystal forms at 2.5 and 1.9 {angstrom} resolution. A 15-residue span of the toxin is recognized by the antibody through a cleft formed by residues from five of the complementarity-determining regions of the scFv. Analysis of the interface of the complex reveals three features. First, the epitope of toxin Cn2 overlaps with essential residues for the binding of {beta}-toxins to its Na+ channel receptor site. Second, the putative recognition of Css2 involves mainly residues that are present in both Cn2 and Css2 toxins. Finally, the effect on the increase of affinity of previously reported key residues during the maturation process of different scFvs can be inferred from the structure. Taken together, these results provide the structural basis that explain the mechanism of the 9004G neutralizing activity and give insight into the process of directed evolution that gave rise to this family of neutralizing scFvs.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Mechanical coupling in the nitrogenase complex

The enzyme nitrogenase reduces dinitrogen to ammonia utilizing electrons, protons, and energy obtained from the hydrolysis of ATP. Mo-dependent nitrogenase is a symmetric dimer, with each half comprising an ATP-dependent reductase, termed the Fe Protein, and a catalytic protein, known as the MoFe protein, which hosts the electron transfer P-cluster and the active-site metal cofactor (FeMo-co). A series of synchronized events for the electron transfer have been characterized experimentally, in which electron delivery is coupled to nucleotide hydrolysis and regulated by an intricate allosteric network. We report a graph theory analysis of the mechanical coupling in the nitrogenase complex as a key step to understanding the dynamics of allosteric regulation of nitrogen reduction. This analysis shows that regions near the active sites undergo large-scale, large-amplitude correlated motions that enable communications within each half and between the two halves of the complex. Computational predictions of mechanically regions were validated against an analysis of the solution phase dynamics of the nitrogenase complex via hydrogen-deuterium exchange. These regions include the P-loops and the switch regions in the Fe proteins, the loop containing the residue β-188Ser adjacent to the P-cluster in the MoFe protein, and the residues near the protein-protein interface. In particular, it is found that: (i) within each Fe protein, the switch regions I and II are coupled to the [4Fe-4S] cluster; (ii) within each half of the complex, the switch regions I and II are coupled to the loop containing β-188Ser; (iii) between the two halves of the complex, the regions near the nucleotide binding pockets of the two Fe proteins (in particular the P-loops, located over 130 Å apart) are also mechanically coupled. Notably, we found that residues next to the P-cluster (in particular the loop containing β-188Ser) are important for communication between the two halves.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2019

Joint linkage and association mapping of complex traits in shrub willow (Salix purpurea L.)

Abstract Background and Aims Increasing energy demands and the necessity to reduce greenhouse gas emissions are key motivating factors driving the development of lignocellulosic crops as an alternative to non-renewable energy sources. The effects of global climate change will require a better understanding of the genetic basis of complex adaptive traits to breed more resilient bioenergy feedstocks, like willow (Salix spp.). Shrub willow is a sustainable and dedicated bioenergy crop, bred to be fast-growing and high-yielding on marginal land without competing with food crops. In a rapidly changing climate, genomic advances will be vital for the sustained improvement of willow and other non-model bioenergy crops. Here, joint genetic mapping was used to exploit genetic variation garnered from both recent and historical recombination events in S. purpurea. Methods A panel of North American naturalized S. purpurea accessions and full-sib F2S. purpurea population were genotyped and phenotyped for a suite of morphological, physiological, pest and disease resistance, and wood chemical composition traits, collected from multi-environment and multi-year replicated field trials. Controlling for population stratification and kinship in the association panel and spatial variation in the F2, a comprehensive mixed model analysis was used to dissect the complex genetic architecture and plasticity of these important traits. Key Results Individually, genome-wide association (GWAS) models differed in terms of power, but the combined approach, which corrects for yearly and environmental co-factors across datasets, improved the overall detection and resolution of associated loci. Although there were few significant GWAS hits located within support intervals of QTL for corresponding traits in the F2, many large-effect QTL were identified, as well as QTL hotspots. Conclusions This study provides the first comparison of linkage analysis and linkage disequilibrium mapping approaches in Salix, and highlights the complementarity and limits of these two methods for elucidating the genetic architecture of complex bioenergy-related traits of a woody perennial breeding programme.

Plant Sciences↗
DOE OSTI2017

Antibacterial Properties of Metallocenyl-7-ADCA Derivatives and Structure in Complex with CTX-M β -Lactamase

We report a series of six novel metallocenyl-7-ADCA (metallocenyl = ferrocenyl or ruthenocenyl; 7-ADCA = 7- aminodesacetoxycephalosporanic acid) conjugates were synthesized and their antibacterial properties evaluated by biochemical and microbiological assays. The ruthenocene derivatives showed a higher level of inhibition of DDcarboxypeptidase 64-575, a penicillin binding protein (PBP), than the ferrocene derivatives and the reference compound penicillin G. Protein X-ray crystallographic analysis revealed a covalent acyl–enzyme complex of a ruthenocenyl compound with CTX-M β-lactamase E166A mutant, corresponding to a similar complex with PBPs responsible for the bactericidal activities of these compounds. Most interestingly, an intact compound was captured at the crystal-packing interface, elucidating for the first time the structure of a metallocenyl β-lactam compound that previously eluded small-molecule crystallography. We propose that protein crystals, even from biologically unrelated molecules, can be utilized to determine structures of small molecules.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗