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At least 343 records · Page 19

MEMS Microshutter Array System for James Webb Space Telescope

A complex MEMS microshutter array system has been developed at NASA Goddard Space Flight Center (GSFC) for use as a multi-object aperture array for a Near-Infrared Spectrometer (NIRSpec). The NIRSpec is one of the four major instruments carried by the James Webb Space Telescope (JWST), the next generation of space telescope after the Hubble Space Telescope retires. The microshutter arrays (MSAs) are designed for the selective transmission of light with high efficiency and high contrast. It is demonstrated in Figure 1 how a MSA is used as a multiple object selector in deep space. The MSAs empower the NIRSpec instrument simultaneously collect spectra from more than 100 targets therefore increases the instrument efficiency 100 times or more. The MSA assembly is one of three major innovations on JWST and the first major MEMS devices serving observation missions in space. The MSA system developed at NASA GSFC is assembled with four quadrant fully addressable 365x171 shutter arrays that are actuated magnetically, latched and addressed electrostatically. As shown in Figure 2, each MSA is fabricated out of a 4' silicon-on-insulator (SOI) wafer using MEMS bulk-micromachining technology. Individual shutters are close-packed silicon nitride membranes with a pixel size close to 100x200 pm (Figure 3). Shutters are patterned with a torsion flexure permitting shutters to open 90 degrees with a minimized mechanical stress concentration. In order to prevent light leak, light shields are made on to the surrounding frame of each shutter to cover the gaps between the shutters and the Game (Figure 4). Micro-ribs and sub-micron bumps are tailored on hack walls and light shields, respectively, to prevent sticktion, shown in Figures 4 and 5. JWST instruments are required to operate at cryogenic temperatures as low as 35K, though they are to be subjected to various levels of ground tests at room temperature. The shutters should therefore maintain nearly flat in the entire temperature range between 35K and 300K. Through intensive numerical simulations and experimental studies, an optically opaque and electrically conductive metal-nitride thin film was selected as a coating material deposited on the shutters with the best thermal-expansion match to silicon nitride - the shutter blade thin film material. A shutter image shown in Figure 6 was taken at room temperature, presenting shutters slightly bowing down as expected. Shutters become flat when the temperature decreases to 35K. The MSAs are then bonded to silicon substrates that are fabricated out of 6" single-silicon wafers in the thickness of 2mm. The bonding is conducted using a novel single-sided indium flip-chip bonding technology. Indium bumps fabricated on a substrate are shown in Figure 7. There are 180,000 indium bumps for bonding a flight format MSA array to its substrate. Besides a MSA, each substrate houses five customer-designed ASIC (Application Specific Integrated Circuit) multiplexer/address chips for 2-dimensional addressing, twenty capacitors, two temperature sensors, numbers of resistors and all necessary interconnects, as shown in Figure 8. Complete MSA quadrant assemblies have been successfully manufactured and fully functionally tested. The assemblies have passed a series of critical reviews required by JWST in satisfying all the design specifications. The qualification tests cover programmable 2-D addressing, life tests, optical contrast tests, and environmental tests including radiation, vibration, and acoustic tests. A 2-D addressing pattern with 'ESA' letters programmed in a MSA is shown in Figure 9. The MSAs passed 1 million cycle life tests and achieved high optical contrast over 10,000. MSA teams are now making progress in final fabrication, testing and assembly (Figure 10). The delivery of flight-format MSA system is scheduled at the end of 2008 for being integrated to the focal plane of the NIRSpec detectors.

Li, Mary J.↗

Complementary Barrier Infrared Detector

The complementary barrier infrared detector (CBIRD) is designed to eliminate the major dark current sources in the superlattice infrared detector. The concept can also be applied to bulk semiconductor- based infrared detectors. CBIRD uses two different types of specially designed barriers: an electron barrier that blocks electrons but not holes, and a hole barrier that blocks holes but not electrons. The CBIRD structure consists of an n-contact, a hole barrier, an absorber, an electron barrier, and a p-contact. The barriers are placed at the contact-absorber junctions where, in a conventional p-i-n detector structure, there normally are depletion regions that produce generation-recombination (GR) dark currents due to Shockley-Read- Hall (SRH) processes. The wider-bandgap complementary barriers suppress G-R dark current. The barriers also block diffusion dark currents generated in the diffusion wings in the neutral regions. In addition, the wider gap barriers serve to reduce tunneling dark currents. In the case of a superlattice-based absorber, the superlattice itself can be designed to suppress dark currents due to Auger processes. At the same time, the barriers actually help to enhance the collection of photo-generated carriers by deflecting the photo-carriers that are diffusing in the wrong direction (i.e., away from collectors) and redirecting them toward the collecting contacts. The contact layers are made from materials with narrower bandgaps than the barriers. This allows good ohmic contacts to be made, resulting in lower contact resistances. Previously, THALES Research and Technology (France) demonstrated detectors with bulk InAsSb (specifically InAs0.91Sb0.09) absorber lattice-matched to GaSb substrates. The absorber is surrounded by two wider bandgap layers designed to minimize impedance to photocurrent flow. The wide bandgap materials also serve as contacts. The cutoff wavelength of the InAsSb absorber is fixed. CBIRD may be considered as a modified version of the THALES double heterostructure (DH) p-i-n device, but with even wider bandgap barriers inserted at the contact layer/absorber layer interfaces. It is designed to work with either bulk semiconductors or superlattices as the absorber material. The superlattice bandgap can be adjusted to match the desired absorption cutoff wavelength. This infrared detector has the potential of high-sensitivity operation at higher operating temperatures. This would reduce cooling requirements, thereby reducing the power, mass, and volume of the equipment and allowing an increased mission science return.

Ting, David Z.↗

Multimodal nonlinear optical imaging via evanescent wave excitation

A system for multimodal nonlinear optical imaging is provided. Each mode uses a high NA objective to cause total internal reflection excitation at a sample-substrate interface. The system has a femtosecond oscillator to generate pulses used for two beams. The objective receives at least one beam, redirects the received at least one beam through a dielectric substrate to cause the TIR and produces corresponding evanescent waves in a portion of the sample adjacent to the sample-substrate interface, and collects a backward-propagating beam of pulses of responsive light. The portion of the sample illuminated by the evanescent waves emits responsive light. Different modes or combinations of the distinct modalities may be selected to access complementary chemical and structural information for various chemical species near the sample-substrate interface. Each mode may have mode-specific control such as selective beam blocking, power ratios and filtering.

Doughty, Benjamin L.↗

Advanced Inductively Coupled Plasma Etching Processes for Fabrication of Resonator-Quantum Well Infrared Photodetector

Resonator-quantum well infrared photodetectors (R-QWIPs) are the next generation of QWIP detectors that use resonances to increase the quantum efficiency (QE). To achieve the expected performance, the detector geometry must be produced in precise specification. In particular, the height of the diffractive elements (DE) and the thickness of the active resonator must be uniformly and accurately realized to within 0.05 lm accuracy and the substrates of the detectors have to be removed totally. To achieve these specifications, two optimized inductively coupled plasma (ICP) etching processes are developed. Using these etching techniques, we have fabricated a number of R-QWIP test detectors and FPAs with the required dimensions and completely removed the substrates of the test detectors and FPAs. Their QE spectra were tested to be in close agreement with the theoretical predictions. The operability and spectral non-uniformity of the FPA is about 99.57% and 3% respectively.

plasma etching process↗

Hydrodynamics of countercurrent flows in a structured packed column: effects of initial wetting and dynamic contact angle

The structured packed column has gained considerable attention as a prospective technology to mitigate carbon dioxide emissions from thermal power plants. The computational flow investigation of such systems is a multiscale problem, and local hydrodynamics plays a key role in overall column efficiency. Accordingly, multiphase flow studies in the representative elementary unit (REU) of a packed column can offer insights into the local flow behavior such as flow pattern, interfacial area, etc. The interfacial area plays a key role in the overall interphase mass transfer and thereby in separation efficiency. The predicted effective area matches well with corresponding ones in experiments for Mellapak 250.Y packings. The contact angle (i.e., solid substrate behavior) is one of the critical factors that dictates wettings, and thereby the interfacial area. The dynamic contact angle (DCA) was considered in order to explore the effects of contact angle hysteresis on the interfacial area. DCA has more pronounced impact on the interfacial area for a solvent possessing a higher value of surface tension and equilibrium contact angle. The interfacial area shows temporal undulation and does not achieve a pseudo steady state due to the capillary force. In contrary, the interfacial area gets a net value for a solvent having low surface tension value. Further, specification of the static contact angle at the solid substrate shows the least value of the interfacial area. We also extensively studied the effect of the initial sheet condition (dry vs wet) on the interfacial area. The initially wetted sheets show slightly higher value of the interfacial area as compared to the initially dry sheets at a fixed flow rate for a solvent having high surface tension value. Wetting hysteresis decreases with increasing liquid loads. On the other hand, wetting hysteresis does not occur for a solvent having value of low surface tension and equilibrium contact angle.

structured packings, dynamic contact angle, interf↗

Leveraging High-resolution Molecular Composition of Soil Organic Matter to Enhance Carbon Cycling Modeling

Soils store more carbon than the atmosphere and vegetation combined, yet Earth system models still struggle to predict how this vast reservoir will respond to environmental change. A central limitation is that most soil biogeochemical models represent organic matter using bulk conceptual pools or chemically homogeneous fractions, preventing direct use of rapidly expanding molecular-scale datasets. Here we develop and test a new soil decomposition framework that explicitly integrates high-resolution information on organic matter composition. First, we construct a molecularly informed litter decomposition module in which plant inputs are partitioned into five functional compound classes—carbohydrates, proteins, lignin-like aromatics, lipids, and carbonyls—using a molecular mixing model calibrated to solid-state 13 C Nuclear Magnetic Resonance (NMR) spectra. Class-specific kinetics, lignin-dependent physical protection, and substrate-driven microbial carbon use efficiency allow the module to capture metabolic tradeoffs associated with enzyme production and nutrient limitation. We then embed this litter module within a microbially explicit whole-soil model that tracks the transformation of these compound classes through particulate organic matter, dissolved organic matter, mineral-associated organic matter, and microbial biomass. High-resolution Fourier Transform Ion Cyclotron Resonance mass spectrometry (FTICR-MS) data are used to link internal pools to measurable soil organic matter fractions and to constrain key process parameters. Applications at soil-core and ecosystem scales demonstrate that the new model reproduces observed soil respiration dynamics while providing mechanistic attribution of CO 2 fluxes to specific chemical classes and pools. Compared to existing frameworks such as the Community Land Model soil biogeochemistry module and the Millennial model, our approach maintains competitive predictive skill while substantially improving interpretability and opportunities for data–model integration. This work illustrates a viable pathway for leveraging molecular-scale observations to reduce structural uncertainty in soil carbon–climate feedback projections.

54 ENVIRONMENTAL SCIENCES↗

Adhesion Capabilities of Permanent Foaming Fixatives

DOE-EM have identified an operational requirement for a fixative that can immobilize and/or encapsulate residual contamination in 3D void volumes (pipes, gloveboxes, waste containers, etc.) during D and D activities. Failure to safely and effectively immobilize residual contamination can: Put workers at risk; Contaminate the public and environment; Drive up costs. Commercial-off-the-shelf (COTS) polyurethane (PU) foams is one possible solution and is currently being investigated by Savannah River National Lab (SRNL). Adhesion testing will dictate how well PU foams will adhere and immobilize residual contamination onto a substrate. Results can provide a performance criteria for Section 5 of ASTM E3191: Standard Specification for Permanent Foaming Fixatives Used to Mitigate Spread of Radioactive Contamination. Initial mechanical testing showed intumescent rigid PU foams were best in class (tensile, compression, TGA/DSC) Application of intumescent rigid PU foam in pipe scenario with 'contamination' showed excellent adhesion capabilities as long as foam had contact with pipe. The foam, however, was not able to penetrate 'contamination' but created pockets where the contamination interacted with the substrate. Pretreatment options of pipe were considered to produce better immobilization capabilities. Pretreatment options included COTS products like baking spray, rubber cement, and soap. Foam was still able to immobilize on a global sense, but not a local sense. Essentially acted as a mechanical plug. A tensile tester (MTS Criterion Series 43) was utilized to evaluate the tensile adhesion strength of 6 COTS PU foams. ASTM D1623: Tensile and Tensile Adhesion Properties of Rigid Cellular Plastics. Procedures: PU foams were cured between two smooth 2'' x 2'' 304 stainless steel coupons with hinges glued on plates for gripping support. Parameters Used: Pull rate of 0.1 in/min. Calculations: Tensile adhesion strength, elongation, and ImageJ analysis of how PU foam is left on substrate. Outcome: The PU foam with the best adhesion capabilities would be downselected for further evaluation to be used as a permanent foaming fixative. The rigid PU foams had the best adhesion capabilities with the R1 foam having a max load of 236 N. One of the I-R2 samples reached almost 450 N and another sample reached 2500 N before slipping. The other intumescent foam, I-F4, had the most coverage on the stainless steel coupon's surface from the ImageJ results (61.43% surface coverage). The intumescent foam, I-R2, will be the foam of choice for future testing due its fire retardant and adhesion capabilities. Future directions: Conduct the following experiment in a pipe scenario with the down-selected PU foam. Procedures: PU foam will be cured between in a 304 stainless steel pipe (ID: 4'', OD: 4.5'', Height: 4''). Parameters Used: Compression testing results will be referenced to determine if foam's adhesion strength would be greater its compression strength as its being compressed. Calculations: Compression strength, shear stress, total time elapsed. Conduct further adhesion testing with the down-selected PU foam (I-R2) to be treated as a permanent foaming fixative (PFF). Determine the minimum contact the PFF should have with the substrate for adequate results. Evaluate if PFF's adhesion capabilities is time dependent (3.1.5 of ASTM E3911). Subject PFF to seismic stressors addressed in Safety Basis of Interim Operation documents (SBIO) to further evaluate adhesion capabilities.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Efficient Perovskite Solar Cells Achieved via Rapid Photonic Annealing of all Stacking Layers: Unveiling the Crystallization Energy Window

In this study, we report high-performance perovksite solar cells (PSCs) with rapid photonic annealing (RPA) of all stacking layers, enabled by ultraviolet (UV) light-emitting diode (LED) sources, to replace lengthy and energy-intensive thermal annealing (TA). The UV-LED annealing technique allows for layer-specific annealing, where the selected light source provides a precise UV wavelength for maximizing the amount of light absorption by the target layer. The disparity in optical absorption between the target layer and the underlying films allows the stack of the underlying films to remain relatively unaffected, making this process ideal for heating sensitive substrates. Along with a systematic investigation into the layer-specific annealing mechanism of RPA, the results demonstrated that this UV-LED-based photonic annealing of all stacking layers (7 s for perovskite absorber) can produce PSCs with the power conversion efficiency (PCE) of over 23%, the highest reported among optically annealed PSCs. Moreover, the RPA device retains over 80% of the initial PCE over 1000 h under continuous 1 sun illumination at 55 °C and 30%–60% relative humidity (RH), while TA control device drops to 50% of its initial efficiency. Furthermore, these findings represent significant strides toward achieving rapid, cost-effective, and scalable manufacturing of commercial perovskite photovoltaics (PV).

14 SOLAR ENERGY↗

Imaging interfacial topography with coherent x-ray reflectivity

The use of coherent x-ray reflectivity to image interfaces is illustrated using model calculations for three cases: a thin film, a semi-infinite substrate, and a coherently strained epitaxial thin film. The intensities and phases of the coherent scattering signals are calculated based on a fully atomistic model (where the phases are assumed to have been recovered by a phasing algorithm). Here, we describe the characteristics of the effective density that are obtained by direct inverse Fourier transformation of the complex structure factors, using a window function to define the data range. These effective densities include significant artifacts like oscillations and negative values derived from the finite vertical momentum transfer of the window function. Two approaches are described to extract the surface topography from the effective densities for three-dimensional visualization: (i) multiplying the effective density by a phase factor and (ii) analyzing the data as a hybrid structure factor F(x, Q z ). The explicit surface sensitivity and specificity of measurements is illustrated when the film or substrate Bragg peaks are excluded. These considerations show that images of interfacial topography can be obtained using currently available experimental capabilities with parameters corresponding to epitaxial thin films.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Substrate-Driven Catalyst Reducibility for Oxygen Evolution and Its Effect on the Operation of Proton Exchange Membrane Water Electrolyzers

To increase the efficiency of hydrogen production by proton exchange membrane water electrolyzers (PEMWEs), the relationships between the specific activity and stability of the membrane–electrode assembly (MEA) must be clarified. Ir oxide electrodeposited on Ti substrate is used as an oxygen electrode, and its electronic properties and electrochemical behavior in PEMWE operation are observed. The electrode, fabricated through a facile strategy based on annealing in the air atmosphere, enhances the specific oxygen evolution reaction (OER) activity and stability in PEMWE operation. Furthermore, the electronic catalyst–substrate interactions associated with different reducibilities in the heteroatom system are studied. The morphology, electronic properties, and chemical state of the oxygen electrode are investigated through X-ray spectroscopy, microscopy techniques, and computational analyses. Thermal treatment of the catalyst-coated substrate decreases the bulk oxidation state of Ir and increases the surface oxidation state. According to the electrochemical and physical behavior analyses of PEMWEs, the oxygen content in the Ir oxide structure, which defines the OER activity and its stability, is influenced by the crystalline structure and formation of a stable interface between the catalyst and substrate. The outcomes can facilitate the development of strategies for enhancing the performance of PEMWEs and designing rational MEAs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Microsample Characterization of Coatings for GRCop-84 for High Temperature High Heat Flux Application

NASA's Glenn Research Center has developed GRCop-84 (Cu-8at.%Cr-4% Nb), a high conductivity, high strength copper alloy for use as liners in rocket engine combustion chambers, nozzle ramps and other actively-cooled components subject to high heat fluxes. Two metallic coatings, NiCrAlY and Cu-26%Cr, are being considered for preventing blanching, reducing 'dog- house' failures and providing better environmental resistance to the GRCop-84 liners. This presentation will outline a study of coating-substrate interactions that occur as a result of thermal cycling and coating specific properties at different temperatures. A furnace has been built to thermally cycle the samples under argon. The microsample testing approach is being used to measure the coating-substrate interfacial strength. Cu-26Cr/GRCop-84 samples did not show any obvious interdiffusion after 300 thermal cycles. Interfacial strength tests of these samples were affected by porosity present in the samples. A complete set of observations and results for Cu-26Cr and NiCrAlY coatings will be presented.

Jain, Piyush↗

High-specific-power flexible transition metal dichalcogenide solar cells

Abstract Semiconducting transition metal dichalcogenides (TMDs) are promising for flexible high-specific-power photovoltaics due to their ultrahigh optical absorption coefficients, desirable band gaps and self-passivated surfaces. However, challenges such as Fermi-level pinning at the metal contact–TMD interface and the inapplicability of traditional doping schemes have prevented most TMD solar cells from exceeding 2% power conversion efficiency (PCE). In addition, fabrication on flexible substrates tends to contaminate or damage TMD interfaces, further reducing performance. Here, we address these fundamental issues by employing: (1) transparent graphene contacts to mitigate Fermi-level pinning, (2) MoO x capping for doping, passivation and anti-reflection, and (3) a clean, non-damaging direct transfer method to realize devices on lightweight flexible polyimide substrates. These lead to record PCE of 5.1% and record specific power of 4.4 W g −1 for flexible TMD (WSe 2 ) solar cells, the latter on par with prevailing thin-film solar technologies cadmium telluride, copper indium gallium selenide, amorphous silicon and III-Vs. We further project that TMD solar cells could achieve specific power up to 46 W g −1 , creating unprecedented opportunities in a broad range of industries from aerospace to wearable and implantable electronics.

42 ENGINEERING↗

Structure and Function of BorB, the Type II Thioesterase from the Borrelidin Biosynthetic Gene Cluster

α/β hydrolases make up a large and diverse protein superfamily. In natural product biosynthesis, cis-acting thioesterase α/β hydrolases can terminate biosynthetic assembly lines and release products by hydrolyzing or cyclizing the biosynthetic intermediate. Thioesterases can also act in trans, removing aberrant intermediates and restarting stalled biosynthesis. Knockout of this "editing" function leads to reduced product titers. The borrelidin biosynthetic gene cluster from Streptomyces parvulus Tü4055 contains a hitherto uncharacterized stand-alone thioesterase, borB. In this work, we demonstrate that purified BorB cleaves acyl substrates with a preference for propionate, which supports the hypothesis that it is also an editing thioesterase. The crystal structure of BorB shows a wedgelike hydrophobic substrate binding crevice that limits substrate length. To investigate the structure-function relationship, we made chimeric BorB variants using loop regions from characterized homologues with different specificities. BorB chimeras slightly reduced activity, arguing that the modified region is a not major determinant of substrate preference. Overall, the structure-function relationships described here contribute to the process of elimination for understanding thioesterase specificity and, ultimately, engineering and applying trans-acting thioesterases in biosynthetic assembly lines.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Dopamine-Mediated Polymer Coating Facilitates Area-Selective Atomic Layer Deposition

Area-selective atomic layer deposition (ALD) has the potential to significantly improve current fabrication approaches by introducing a bottom-up process in which robust and conformal thin films are selectively deposited onto patterned substrates. This bottom-up approach requires selective areas of the substrates to be masked to inhibit deposition. Spontaneous self-assembly and organization of a mask, incorporating adhesion and other functions, are particularly attractive for this role as they do not require a separate patterning step. In this work, we make use of the pH/light tunability of catechol adhesion to develop a catechol-functionalized polymer that exhibits tunable adhesion strengths on different materials based on their specific chemistry. Tunable selective deposition was shown between metal/metal oxide substrates by controlling the local pH. Moreover, by controlling the adhesion strength through UV light, the deposition of hafnium oxide (HfO 2 ) during ALD was successfully inhibited.

36 MATERIALS SCIENCE↗

Atomistic simulations for investigation of substrate effects on lipid in-source fragmentation in secondary ion mass spectrometry

In beam-based ionization methods, the substrate plays an important role on the desorption mechanism of molecules from surfaces. Both the specific orientation that a molecule adopts at a surface and the strength of the molecule-surface interaction can greatly influence desorption processes, which in turn will affect the ion yield and the degree of in-source fragmentation of a molecule. In the beam-based method of secondary ion mass spectrometry (SIMS), in-source fragmentation can be significant and molecule specific due to the hard ionization method of using a primary ion beam for molecule desorption. To investigate the role of the substrate on orientation and in-source fragmentation, we have used atomistic simulations—molecular dynamics in combination with density functional theory calculations—to explore the desorption of a sphingolipid (palmitoylsphingomyelin) from a model surface (gold). We then compare SIMS data from this model system to our modeling findings. Using this approach, we found that the combined adsorption and binding energy of certain bonds associated with the headgroup fragments (C3H8N+, C5H12N+, C5H14NO+, and C5H15PNO4+) was a good predictor for fragment intensities (as indicated by relative ion yields). This is the first example where atomistic simulations have been applied in beam-based ionization of lipids, and it presents a new approach to study biointerfacial lipid ordering effects on SIMS imaging.

59 BASIC BIOLOGICAL SCIENCES↗

InGaSb Defect Filter Layer to Improve Performance of GaSb Solar Cells Grown on GaAs Substrates

The reduction of the threading dislocation density in metamorphic GaSb grown on GaAs substrates through the use of InGaSb defect filter layers has been investigated. More specifically, we study the effects of strain and thickness on the ability of a InGaSb defect filter layer to reduce threading dislocations in GaSb solar cells grown on GaAs substrates. The strain between the GaSb metamorphic layer on GaAs substrate (99.5% relaxed) and the InGaSb defect filter layer is varied by changing the indium composition in the InGaSb layer. Here, it is demonstrated that an InGaSb defect filter layer with 0.6% strain is more effective for blocking threading dislocations compared with higher-strain layers, resulting in improved short-circuit current (J sc ) and open-circuit voltage (V oc ) for the metamorphic GaSb solar cell. The optimization of the defect filter layer involves varying the thickness of the layer to achieve the lowest possible threading dislocation density. This also takes into account the critical thickness of the InGaSb layer on GaSb to avoid generation of threading dislocations from the InGaSb layer itself. It is shown that adding an In 0.11 Ga 0.89 Sb defect filter layer with thickness of 250 nm and 0.6% strain beneath a GaSb solar cell grown on a GaAs substrate improves V oc from 0.1 V to 0.16 V and J sc from 19.7 mA/cm 2 to 24.7 mA/cm 2 .

36 MATERIALS SCIENCE↗

Structural and functional characterization of NEMO cleavage by SARS-CoV-2 3CLpro

Abstract In addition to its essential role in viral polyprotein processing, the SARS-CoV-2 3C-like protease (3CLpro) can cleave human immune signaling proteins, like NF-κB Essential Modulator (NEMO) and deregulate the host immune response. Here, in vitro assays show that SARS-CoV-2 3CLpro cleaves NEMO with fine-tuned efficiency. Analysis of the 2.50 Å resolution crystal structure of 3CLpro C145S bound to NEMO 226–234 reveals subsites that tolerate a range of viral and host substrates through main chain hydrogen bonds while also enforcing specificity using side chain hydrogen bonds and hydrophobic contacts. Machine learning- and physics-based computational methods predict that variation in key binding residues of 3CLpro-NEMO helps explain the high fitness of SARS-CoV-2 in humans. We posit that cleavage of NEMO is an important piece of information to be accounted for, in the pathology of COVID-19.

60 APPLIED LIFE SCIENCES↗