Results for “synthetic cells” — Page 11

DOE OSTI2025

Designing Cyclic Nitrogen‐Bridged Sulfonamides with Anti‐Cancer Activity

The N-bridgehead heterocyclic structure is an abundant motif in a multitude of natural products. This structural feature is of high interest because it is present in many different bioactive molecules, many of which are well-established pharmaceuticals. The introduction of a sulfone group into the N-bridgehead system yields a new core structure containing a N-bridgehead sulfonamide. While linear sulfonamides can be found in natural products, only artificial cyclic sulfonamides are known to date. Applications of related cyclic sulfonamide compounds include matrix metalloproteinase inhibitors, potential HIV and cancer therapeutics, and anti-inflammatory compounds. To explore the potential bioactivity of the N-bridgehead sulfonamide scaffold, a synthetic route toward these scaffolds is developed and their bioactivity is explored against different cancer cell lines.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2025

Synthesis, Structures, and Transport Properties of Quaternary Ba–Ag– Tr –As Materials ( Tr = Ga, In)

The synthesis, structures, and properties of two quaternary barium–arsenide materials are presented. The first, Ba 4 Ag 2.3 In 1.7 As 8 , is a novel material with the monoclinic unit cell ( P 2 1 / m space group). The layered crystal structure of Ba 4 Ag 2.3 In 1.7 As 8 may be considered a lower‐symmetry, distorted analog of the LaCuSb 2 structure. The structure features a rare As fragment, cis‐trans As chains along the [010] direction. Large crystals of Ba 4 Ag 2.3 In 1.7 As 8 can be grown from Bi flux and are used for subsequent transport property measurements. Electrical resistivity and heat capacity properties are reported, establishing Ba 4 Ag 2.3 In 1.7 As 8 as a metallic phase. The second material, Ba 4 AgGa 5 As 8 , is a 3D material that crystallizes in the orthorhombic unit cell (noncentrosymmetric and polar Iba 2 space group). Expanding upon its original discovery, the optimized synthetic profile for single‐phase polycrystalline samples as well as transport properties relevant to thermoelectric applications are presented. Ba 4 AgGa 5 As 8 exhibits a high Seebeck coefficient of 290 μV K −1 at room temperature, indicative of lower carrier concentrations typical for nonmetallic phases. Electrical resistivity measurements also affirm conventional semiconducting behavior for Ba 4 AgGa 5 As 8 .

Kyveryga, Victoria [Department of Chemistry Iowa S↗

DOE OSTI2022

Frustrated Coulombic and Cation Size Effects on Nanoscale Boehmite Aggregation: A Tumbler Small- and Ultra-Small-Angle Neutron Scattering Study

To better understand the effects of solution chemistry on particle aggregation in the complex legacy tank wastes at the Hanford (WA) and Savannah River (SC) sites, we have performed a series of tumbler small- and ultra-small-angle neutron scattering experiments on 20 wt % solid slurries of nanoparticulate aluminum oxyhydroxide (boehmite) with M 1+ nitrates of various concentrations and radii. In this study, the solutes consisted of H, Li, Na, K, and Rb nitrates at 10 –5 , 10 –3 , 10 –1 , 2, and 4 molal (m) concentrations, as well as in pure H 2 O. Synthetic boehmite nanoparticles were used with a size range from ~20 to 30 nm. Tumbler cells were used to keep the solids from settling. Although particles initially form individual rhombohedral platelets, once placed in solution, they quickly form well-bonded stacks, primary aggregates, up to ~1500 Å long, and a second level of aggregates whose concentration and structure vary as a function of cation type and concentration. Aggregation generally increases with increased solute concentration and with cation radius up to a concentration somewhat above 10 –1 m, at which point the trend reverses. Primary aggregates become more rodlike and larger. The Kirkwood-like reversal probably reflects a change from Derjaguin–Landau–Verwey–Overbeek (DLVO)/Debye behavior controlled by surface chemistry to a frustrated Coulombic system controlled by the solution structure. These data suggest that an understanding of the effects of salt concentration and chemistry on nanoparticle aggregate structures provides useful physical insights into the microscopic origin of slurry rheology in the Hanford and Savannah River legacy wastes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Development and validation of time‐domain 1 H‐NMR relaxometry correlation for high‐throughput phenotyping method for lipid contents of lignocellulosic feedstocks

Abstract The bioenergy crops such as energycane, miscanthus, and sorghum are being genetically modified using state of the art synthetic biotechnology techniques to accumulate energy‐rich molecules such as triacylglycerides (TAGs) in their vegetative cells to enhance their utility for biofuel production. During the initial genetic developmental phase, many hundreds of transgenic phenotypes are produced. The efficiency of the production pipeline requires early and minimally destructive determination of oil content in individuals. Current screening methods require time‐intensive sample preparation and extraction with chemical solvents for each plant tissue. A rapid screen will also be needed for developing industrial extraction as these crops become available. In the present study, we have devised a proton relaxation nuclear magnetic resonance ( 1 H‐NMR) method for single‐step, non‐invasive, and chemical‐free characterization of in‐situ lipids in untreated and pretreated lignocellulosic biomass. The systematic evaluation of NMR relaxation time distribution provided insight into the proton environment associated with the lipids in the biomass. It resolved two distinct lipid‐associated subpopulations of proton nuclei that characterize total in‐situ lipids into bound and free oil based on their “molecular tumbling” rate. The T1T2 correlation spectra also facilitated the resolution of the influence of various pretreatment procedures on the chemical composition of molecular and local 1 H population in each sample. Furthermore, we show that hydrothermally pretreated biomass is suitable for direct NMR analysis unlike dilute acid and alkaline pretreated biomass which needs an additional step for neutralization.

pretreatment↗

DOE OSTI2021

Unnatural biosynthesis by an engineered microorganism with heterologously expressed natural enzymes and an artificial metalloenzyme

Synthetic biology enables microbial hosts to produce complex molecules from organisms that are rare or difficult to cultivate, but the structures of these molecules are limited to those formed by reactions of natural enzymes. The integration of artificial metalloenzymes (ArMs) that catalyse unnatural reactions into metabolic networks could broaden the cache of molecules produced biosynthetically. Here, in this work, we report an engineered microbial cell expressing a heterologous biosynthetic pathway, containing both natural enzymes and ArMs, that produces an unnatural product with high diastereoselectivity. We engineered Escherichia coli with a heterologous terpene biosynthetic pathway and an ArM containing an iridium–porphyrin complex that was transported into the cell with a heterologous transport system. We improved the diastereoselectivity and product titre of the unnatural product by evolving the ArM and selecting the appropriate gene induction and cultivation conditions. This work shows that synthetic biology and synthetic chemistry can produce, by combining natural and artificial enzymes in whole cells, molecules that were previously inaccessible to nature.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Investigating Nanoscale Electron Transfer Processes at the Cell-Mineral Interface in Cobalt-Doped Ferrihydrite Using Geobacter sulfurreducens: A Multi-Technique Approach

Cobalt is an essential element for life and plays a crucial role in supporting the drive to clean energy, due to its importance in rechargeable batteries. Co is often associated with Fe in the environment, but the fate of Co in Fe-rich biogeochemically-active environments is poorly understood. To address this, synchrotron-based scanning X-ray microscopy (SXM) was used investigate the behaviour of cobalt at the nanoscale in Co-Fe(III)-oxyhydroxides undergoing microbial reduction. SXM can assess spatial changes in metal speciation and organic compounds helping to elucidate the electron transfer processes occurring at the cell-mineral interface and inform on the fate of cobalt in redox horizons. G. sulfurreducens was used to reduce synthetic Co-ferrihydrite as an analogue of natural cobalt-iron-oxides. Magnetite [Fe(II)/Fe(III) 3 O 4 ] production was confirmed by powder X-ray diffraction (XRD), SXM and X-ray magnetic circular dichroism (XMCD) data, where best fits of the latter suggested Co-bearing magnetite. Macro-scale XAS techniques suggested Co(III) reduction occurred and complementary SXM at the nanoscale, coupled with imaging, found localised biogenic Co(III) reduction at the cell-mineral interface via direct contact with outer membrane cytochromes. No discernible localised changes in Fe speciation were detected in the reordered cobalt-iron-oxides that were formed and at the end point of the experiment only 11% Co and 1.5% Fe had been solubilised. The solid phase retention, alongside the highly localised and preferential cobalt bioreduction observed at the nanoscale is consistent with retention of Co in redox zones. This work improves our fundamental molecular-scale understanding of the fate of Co in complex environmental systems and supports the development of biogenic Co-doped magnetite for industrial applications from drug delivery systems to magnetic recording media.

58 GEOSCIENCES↗

DOE OSTI2024

Structural and biophysical insights into targeting of claudin-4 by a synthetic antibody fragment

Claudins are a 27-member family of ~25 kDa membrane proteins that integrate into tight junctions to form molecular barriers at the paracellular spaces between endothelial and epithelial cells. As the backbone of tight junction structure and function, claudins are attractive targets for modulating tissue permeability to deliver drugs or treat disease. However, structures of claudins are limited due to their small sizes and physicochemical properties—these traits also make therapy development a challenge. Here we report the development of a synthetic antibody fragment (sFab) that binds human claudin-4 and the determination of a high-resolution structure of it bound to claudin-4/enterotoxin complexes using cryogenic electron microscopy. Structural and biophysical results reveal this sFabs mechanism of select binding to human claudin-4 over other homologous claudins and establish the ability of sFabs to bind hard-to-target claudins to probe tight junction structure and function. The findings provide a framework for tight junction modulation by sFabs for tissue-selective therapies.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2020

Deconstruction of plant biomass by a Cellulomonas strain isolated from an ultra-basic (lignin-stripping) spring

Plant material falling into the ultra-basic (pH 11.5-11.9) springs within The Cedars, an actively serpentinizing site in Sonoma County, California, is subject to conditions that mimic the industrial pretreatment of lignocellulosic biomass for biofuel production. In this research, we sought to obtain hemicellulolytic/cellulolytic bacteria from The Cedars springs that are capable of withstanding the extreme alkaline conditions wherein calcium hydroxide-rich water removes lignin, making cell wall polysaccharides more accessible to microorganisms and their enzymes. We enriched for such bacteria by adding plant debris from the springs into a synthetic alkaline medium with ground tissue of the biofuel crop switchgrass (Panicum virgatum L.) as the sole source of carbon. From the enrichment culture we isolated the facultative anaerobic bacterium Cellulomonas sp. strain FA1 (NBRC 114238), which tolerates high pH and catabolizes the major plant cell wall-associated polysaccharides cellulose, pectin, and hemicellulose. Strain FA1 in monoculture colonized the plant material and degraded switchgrass at a faster rate than the community from which it was derived. Cells of strain FA1 could be acclimated through subculturing to grow at a maximal concentration of 13.4% ethanol. A strain FA1-encoded β-1, 4-endoxylanase expressed in E. coli was active at a broad pH range, displaying near maximal activity at pH 6-9. Discovery of this bacterium illustrates the value of extreme alkaline springs in the search for microorganisms with potential for consolidated bioprocessing of plant biomass to biofuels and other valuable bio-inspired products.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2020

Effects on Human Non-Small Lung Cancer Cell growth of Cu(II), Au(III) and Re(I) Complexes Containing N-donor Pyridyl Ligands: A Senior Undergraduate Research Project

Hands-on synthetic laboratory experiences are critically important for undergraduate chemistry majors. A senior undergraduate research experience at the College of Wooster is presented in the current work. The inorganic complexes [Cu(phenan) 2 (NO 3 ) 2 ] (1; phenan = phenanthridine) and [Au(phenan)Cl 3 ](2) were prepared by metallation of the phenan ligand in a 1:1 CH 3 OH/CH 2 Cl 2 mixture at room temperature. Complex 1 is a new inorganic coordination compound. The structures were confirmed by X-ray crystallography. Complex 1 reveals a distorted octahedral geometry around the central Cu (II) metal ion. In complex 2, the Au(III) atom exhibits a square planar geometry. In addition, we investigated [Cu(dmeobpy)(H 2 O) 2 ][NO 3 ] 2 (3; dmeobpy = 4,4’-dimethoxy-2,2’-bipyridine), [Cu(bap)(NO 3 ) 2 ](4; bap = 2,6-bis(azaindole)pyridine) and [Re(CO) 3 (dmeobpy)Cl] (5). The cytoxocities of 1-5, phenan, dmeobpy, bap and cisplatin were evaluated against several human non-small cell lung cancer cell lines (NCI-H1975, HCC827, NCI-H460, and NCI-A549). Compound 1 exhibited modest antitumor activity against the HCC827 cell line, with an IC 50 value of 19 µM. Compound 3 exhibits lower cytotoxic activity than 1. Finally, the cytotoxic activity of complex 5 (IC 50 < 11 µM) is significantly greater than 1 and 3 against the H1975 cancer cell line.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Ultrasensitive molecular controllers for quasi-integral feedback

Not Available

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2020

Nanocasting SiO 2 into metal–organic frameworks imparts dual protection to high-loading Fe single-atom electrocatalysts

Single-atom catalysts (SACs) have sparked broad interest recently while the low metal loading poses a big challenge for further applications. Herein, a dual protection strategy has been developed to give high-content SACs by nanocasting SiO 2 into porphyrinic metal–organic frameworks (MOFs). The pyrolysis of SiO 2 @MOF composite affords singleatom Fe implanted N-doped porous carbon (FeSA–N–C) with high Fe loading (3.46 wt%). The spatial isolation of Fe atoms centered in porphyrin linkers of MOF sets the first protective barrier to inhibit the Fe agglomeration during pyrolysis. The SiO 2 in MOF provides additional protection by creating thermally stable FeN4/SiO 2 interfaces. Thanks to the high-density FeSA sites, FeSA–N–C demonstrates excellent oxygen reduction performance in both alkaline and acidic medias. Meanwhile, FeSA–N–C also exhibits encouraging performance in proton exchange membrane fuel cell, demonstrating great potential for practical application. More far-reaching, this work grants a general synthetic methodology toward high-content SACs (such as FeSA, CoSA, NiSA). https://doi.org/10.1038/s41467-020-16715-6 OPEN 1

36 MATERIALS SCIENCE↗

DOE OSTI2022

The Essential Role of Nuclear Energy in Achieving Economy-wide Net-Zero Solutions

Governments and private industry around the world have established aggressive goals to achieve net-zero emissions for the power, industrial, and transportation sectors by 2050. These aggressive goals demand immediate action if we are to be successful, and they require us to think more holistically about our clean energy options. Programs within the U.S. Department of Energy (DOE) are addressing these holistic solutions. Traditionally, electricity generation and management and meeting energy demands for industry and transportation are considered independently. As we seek to achieve net-zero, we need to reassess energy demands. When we consider overall energy use, only one-third is in the form of electricity. Additional energy demands are in the form of heat or steam for industrial processes, as well as transportation. These sectors are much harder to abate, and electrification may not be the best option. Reducing environmental emissions at an affordable cost, while maintaining grid reliability and resilience, will require us to use all of the clean energy resources that we have available. That means coordinating the use of nuclear, renewables, and fossil fuels with carbon capture to meet growing demands for electricity, industrial applications, and mobility. The DOE Office of Nuclear Energy (DOE-NE) program on Integrated Energy Systems (IES) is led by researchers at Idaho National Laboratory (INL) and work is conducted in partnership with an array of other DOE laboratories, industry, and academia. The primary focus of IES research is to assess the technical and economic potential of IES to enhance the flexibility and utilization of nuclear reactors working alongside renewable generators to meet an array of energy demands—thereby maximizing the utilization of clean energy resources across all energy sectors. Various energy applications and product streams beyond electricity are being evaluated, ranging from generation of potable water to production of hydrogen, fertilizers, synthetic fuels, and chemicals. The DOE-NE program additionally partners with the Hydrogen and Fuel Cell Technologies Office under the DOE Office of Energy Efficiency and Renewable Energy to jointly fund the development of analysis tools, technologies, and nuclear-integrated hydrogen demonstration projects. This presentation highlights the wide array of R&D being conducted across multiple DOE-funded programs to develop and deploy nuclear-based IES that will be key to achieving our net-zero goals. By working with key collaborators in the nuclear industry, analytical studies are now becoming a reality in demonstration projects.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2022

Advancing Nuclear Energy to Support Economy-wide Net-zero Solutions: Challenges and Opportunities

Governments and private industry around the world have established aggressive goals to achieve net-zero emissions for the power, industrial, and transportation sectors by 2050. These aggressive goals demand immediate action if we are to be successful, and they require us to think more holistically about our clean energy options. Programs within the U.S. Department of Energy (DOE) are addressing these holistic solutions. Traditionally, electricity generation and management and meeting energy demands for industry and transportation are considered independently. As we seek to achieve net-zero, we need to reassess energy demands. When we consider overall energy use, only one-third is in the form of electricity. Additional energy demands are in the form of heat or steam for industrial processes, as well as transportation. These sectors are much harder to abate, and electrification may not be the best option. Reducing environmental emissions at an affordable cost, while maintaining grid reliability and resilience, will require us to use all of the clean energy resources that we have available. That means coordinating the use of nuclear, renewables, and fossil fuels with carbon capture to meet growing demands for electricity, industrial applications, and mobility. The DOE Office of Nuclear Energy (DOE-NE) program on Integrated Energy Systems (IES) is led by researchers at Idaho National Laboratory (INL) and work is conducted in partnership with an array of other DOE laboratories, industry, and academia. The primary focus of IES research is to assess the technical and economic potential of IES to enhance the flexibility and utilization of nuclear reactors working alongside renewable generators to meet an array of energy demands—thereby maximizing the utilization of clean energy resources across all energy sectors. Various energy applications and product streams beyond electricity are being evaluated, ranging from generation of potable water to production of hydrogen, fertilizers, synthetic fuels, and chemicals. The DOE-NE program additionally partners with the Hydrogen and Fuel Cell Technologies Office under the DOE Office of Energy Efficiency and Renewable Energy to jointly fund the development of analysis tools, technologies, and nuclear-integrated hydrogen demonstration projects. This presentation highlights the wide array of R&D being conducted across multiple DOE-funded programs to develop and deploy nuclear-based IES that will be key to achieving our net-zero goals. By working with key collaborators in the nuclear industry, analytical studies are now becoming a reality in demonstration projects. The presentation specifically focuses on motivations for the paradigm shift in how nuclear energy is deployed and used, opportunities for nuclear energy to support an array of non-electric application, integration options, computational tools and experimental systems to support evaluation and to accelerate deployment, and industry partnerships.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2025

Shape‐Evolving Structured Liquids

Migration, division, and reconfiguration - functions essential to living systems - are driven by active processes. Developing synthetic mimics is an outstanding challenge. Lipid bilayers that bound natural systems are locally deformed by active species, e.g., microtubules, but the resulting non-equilibrium shapes relax when active species motion ceases, and the shape changes lack immediate control. A fully synthetic system is described, driven by active particles encapsulated by a reconfigurable nanoparticle-surfactant membrane that undergoes shape fluctuations reminiscent of living cells. These shape changes are preserved after particle activity stops. Surfactant concentration tunes the interfacial tension over three orders of magnitude, making on-demand shape evolution possible. Directional migration, division, and reconfiguration across multiple scales are possible, leading to a new class of biomimetic, reconfigurable, and responsive materials, paving the way for autonomous synthetic machines.

Kim, Paul Y↗

DOE OSTI2024

Application of the Multi-Species, Multi-Reaction Model to Coal-Derived Graphite for Lithium-Ion Batteries

Graphite is a critical material used as the negative electrode in lithium-ion batteries. Both natural and synthetic graphites are utilized, with the latter obtained from a range of carbon raw materials. In this paper, efforts to synthesize graphite from coal as a domestic feedstock for synthetic graphite are reported. Domestic coal-derived graphite could address national security and energy issues by standing up domestic supply chains for battery critical materials. The performance in lithium-ion coin cells of this coal derived graphite is compared to a commercial battery-grade graphite. For the first time, a multi-species, multi-reaction (MSMR) modeling technique is applied to synthetic graphite derived from coal. Key thermodynamic, transport, and kinetic parameters are obtained for the coal derived graphite and compared to the same parameters for commercial battery-grade graphite. Modeling of synthetic graphites will allow for virtual evaluation of these materials toward production of domestically sourced graphite.

Paul, Abigail (ORCID:0000000172892069)↗

DOE OSTI2020

Synthesis and oxidation of methane

The present disclosure describes genes and proteins of the coenzyme F430 synthetic pathway. The genes and proteins in the pathway find uses as isolated nucleic acids, transformation vectors, a transformation media, genetically modified cells, methods of modulating methanogenesis, methods of modulating methane oxidation, methods of making a tetrapyrrole compound, methods of oxidizing methane, methods of biogenic methane synthesis is provided, methods of assaying an organism for potential methanogenic or methanotrophic activity, and isolated proteins.

10 SYNTHETIC FUELS↗

DOE OSTI2022

Physics-Based Method for Generating Fully Synthetic IV Curve Training Datasets for Machine Learning Classification of PV Failures

Classification machine learning models require high-quality labeled datasets for training. Among the most useful datasets for photovoltaic array fault detection and diagnosis are module or string current-voltage (IV) curves. Unfortunately, such datasets are rarely collected due to the cost of high fidelity monitoring, and the data that is available is generally not ideal, often consisting of unbalanced classes, noisy data due to environmental conditions, and few samples. In this paper, we propose an alternate approach that utilizes physics-based simulations of string-level IV curves as a fully synthetic training corpus that is independent of the test dataset. In our example, the training corpus consists of baseline (no fault), partial soiling, and cell crack system modes. The training corpus is used to train a 1D convolutional neural network (CNN) for failure classification. The approach is validated by comparing the model’s ability to classify failures detected on a real, measured IV curve testing corpus obtained from laboratory and field experiments. Results obtained using a fully synthetic training dataset achieve identical accuracy to those obtained with use of a measured training dataset. When evaluating the measured data’s test split, a 100% accuracy was found both when using simulations or measured data as the training corpus. When evaluating all of the measured data, a 96% accuracy was found when using a fully synthetic training dataset. The use of physics-based modeling results as a training corpus for failure detection and classification has many advantages for implementation as each PV system is configured differently, and it would be nearly impossible to train using labeled measured data.

Hopwood, Michael W. (ORCID:0000000161901767)↗

DOE OSTI2023

Multimodal single-Cell/ Particle imaging and engineering for energy conversion in bacteria (Final Technical Report)

Hybrid inorganic-microbial systems have emerged as a potentially transformative approach to combine the light-harvesting capability of inorganic semiconductors and the ability of microbes to orchestrate complex chemical transformations. The objective of this collaborative research is to combine quantum materials synthesis, bacterial synthetic biology, and multimodal single-entity imaging to quantitatively study how hybrid QD-bacteria systems convert light to value chemicals at the single-to-sub cell level, with the ultimate goal of gaining insights to guide the engineering of QDs and bacterial genetics for more efficient bioenergy conversion. The final technical report summarizes our achievements toward this objective.

09 BIOMASS FUELS↗