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At least 1,423 records · Page 79

Cross-species analysis of FcγRIIa/b (CD32a/b) polymorphisms at position 131: structural and functional insights into the mechanism of IgG- mediated phagocytosis in human and macaque

Introduction Antibodies play a critical role in immunity in part by mediating clearance of pathogens and infected cells by antibody-dependent cellular phagocytosis (ADCP) through engagement of Fc gamma receptors (FcγRs) on innate immune cells. Among these, FcγRIIa (CD32a) is a key activating receptor expressed on macrophages, dendritic cells, and other antigen-presenting cells. Its affinity for IgG and ability to mediate ADCP is influenced by allelic polymorphisms. In humans, a single amino acid polymorphism at position 131, where histidine (H) is substituted with arginine (R), leads to decreased IgG1 and IgG2 subclass binding affinity and, consequently, lower efficiency of phagocytic responses. Rhesus macaques ( Macaca mulatta ), which are widely used as nonhuman primate models, exhibit a similar polymorphism at position 131 of FcγRIIa, but with arginine replaced by proline (P). Here, we investigated structure-function relationships associated with the FcγRIIa polymorphism at position 131 in both species, specifically with respect to IgG1 and IgG2. Methods We determined the structures of complexes formed by each variant with IgG1 Fc and those formed by the higher affinity variant with IgG2 Fc for both species by x-ray crystallography and linked these structures to affinity and activity using SPR and an ADCP assay. We also determined the structure of human inhibitory FcγRIIb (CD32b) in complex with IgG1 Fc by x-ray crystallography. Results Through analysis of these structures, our studies reveal that FcγRIIa engagement is minimally influenced by Fc glycan composition, distinguishing it from FcγRIIIa whose affinity is strongly influenced by glycan-composition. Comparative structures of human and macaque FcγRIIa variants demonstrate species- and allele-specific differences in Fc binding, but our functional assays showed only minimal allele-specific effects in humans. In contrast, allele-specific effects in macaques were highly significant; the macaque P 131 variant showing uniformly reduced IgG affinity. Conclusion These insights highlight fundamental interspecies and allelic distinctions that are critical for interpreting FcγRIIa-mediated effector functions in macaque models and for optimizing translational antibody and vaccine design.

Tolbert, William D.↗

Active Control of Noise Using Actuator/Sensor Arrays

Current research in smart structures is directed toward the integration of many actuators and sensors into a material. In this paper we investigate the possibility of using this instrumentation for active noise control from a vibrating structures. Current technology for reducing radiated sound is limited by the instrumentation for the control system. These control systems employ relatively small numbers of sensors and actuators. Hence, these control systems must rely on a model of the structure to estimate and control the global vibrations that contribute to the far field pressure. For complex, realistic structures the development of such a model is a formidable task. The model is a limiting factor in the continuing development of structural acoustics. In this paper we propose to increase the number of actuators and sensors of a smart material to offset the complexity of the model used for control design. The sensor arrays will be used to directly sense the shape of the structure rather than using a model of the structures to indirectly sense the shape of the structure. The actuator array is used to apply distributed forces to the structure, rather than using the structure itself as a load path. A control system for the active cancellation of sound is derived from standard control system methodologies.

Lindner, Douglas K.↗

High-throughput simulations for insight into grain boundary structure-property relationships and other complex microstructural phenomena

High-throughput simulations can be a powerful tool in the discovery of new materials and behaviors. As part of a special issue on Rising Stars in Computational Materials Science, this paper uses the work of the author to show how high-throughput simulations have had an impact in grain boundary structure-property relationships and other complex microstructural phenomena. The work demonstrates how new tools designed to analyze large datasets produced by high-throughput simulations are enabling comprehensive grain boundary structure-property relationships to be obtained. High-throughput simulations are also used to demonstrate the impact descriptive and inferential statistics has had in extracting key aspects of deformation in metallic glasses. Finally, several different examples are used to show a balanced approach between simulations designed to survey and simulations designed for detailed analysis. Together, the two approaches provide a comprehensive picture of the variety of behaviors that exist, while ensuring that the physics underlying the behaviors are thoroughly understood.

36 MATERIALS SCIENCE↗

Acoustic fatigue life prediction for nonlinear structures with multiple resonant modes

An efficient method is presented for estimating the high-cycle fatigue lives of complex nonlinear structures. The procedure is based on an application of the method of equivalent linearization to construct a time-domain representation of the stress or strain response of a nonlinear structure. Fatigue estimates are obtained by processing the time-domain signal, and it is a simple matter to incorporate any damage accumulation model desired in the procedure. The method may also be applied to a wide range of complex nonlinear systems. Comparisons are presented of estimated fatigue lives for a nonlinear beam with random excitation obtained using the approximate method and using a conventional numerical simulation. The two techniques are found to give nearly identical results regardless of the level of nonlinearity. The number of calculations required in the approximate method is nearly the same as in a linear system and is not significantly affected by the type and level of nonlinearity in the structure.

Sun, J. Q.↗

Unexpected Hydricity of a Bis-Carbene Iridium Complex Provides Insight into Electronic Structure Impacts on Hydride Donor Ability

The hydricity (ΔG° H– ), or hydride donor ability, of a transition metal complex is a thermodynamic parameter which can aid in the design and interpretation of various catalytic reactions that involve hydride transfer as a key step. In an attempt to generate a strong hydride donor, the bis-carbene ligand 3,3′-methylenebis(1-methyl-imidazol-2-ylidene) (“bis-mim”) was installed in an iridium hydride complex, [Cp*Ir(bis-mim)H] + . Experimental and computational studies show that [Cp*Ir(bis-mim)H] + is actually a relatively weak hydride donor, however. To understand why the complex is an unexpectedly weak hydride donor, experimental and computational studies probing the steric and electronic effects on hydricity were conducted. Steric factors had a minimal impact on thermodynamic hydricity but dampened kinetic hydricity. In conclusion, the poor thermodynamic hydride donor ability can be attributed to an electronic structure that results in relatively long Cp*−Ir bonds, an unusually high Ir–H BDFE and pK a values that have an outsized influence on thermochemical cycles for hydricity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Extracting h-Backbone as a Core Structure in Weighted Networks

Determining the core structure of complex network systems allows us to simplify them. Using h -bridge and h -strength measurements in a weighted network, we extract the h -backbone core structure. We find that focusing on the h -backbone in a network allows greater simplification because it has fewer edges and thus fewer adjacent nodes. We examine three practical applications: the co-citation network in an information system, the open flight network in a social system, and coauthorship in network science publications.

97 MATHEMATICS AND COMPUTING↗

Milliarcsecond structures, VLBI and optical positions of 8 HIPPARCOS radio stars

Mark 3 VLBI observations show evidence for complex radio structures on the milliarcsecond angular scale of 8 HIPPARCOS radio stars. Their VLBI positions and optical positions measured with the automatic meridian circle in Bordeaux are presented. Comparison between the optical and VLBI positions of these stars shows that the JPL VLBI reference frame and the FK4 fundamental catalog are aligned at the level of precision of the optical measurements (O".05).

Lestrade, J. F.↗

Active vibration control with model correction on a flexible laboratory grid structure

This paper presents experimental and computational comparisons of three active damping control laws applied to a complex laboratory structure. Two reduced structural models were used with one model being corrected on the basis of measured mode shapes and frequencies. Three control laws were investigated, a time-invariant linear quadratic regulator with state estimation and two direct rate feedback control laws. Experimental results for all designs were obtained with digital implementation. It was found that model correction improved the agreement between analytical and experimental results. The best agreement was obtained with the simplest direct rate feedback control.

Schamel, George C., II↗

Enormous electron-electron scattering in the filled-cage cubic compound B a 10 T i 24 B i 39

Cubic intermetallic compound Ba 10 Ti 24 Bi 39 has a Ba 6 Bi 16 polyhedral cage with a Bi guest atom encapsulated inside. The compound can be formulated as Ba 5 Ti 12 Bi$_{19+x}$ when $x$ signifies the extra Bi atoms filling cages. It crystallizes in a complex noncentrosymmetric cubic structure in space group $P-43m$ with cell parameter $a = 12.6787(4)Å$. The guest Bi atoms distribute diffusely in the cages and seem to play a role in stabilizing the crystal structure. The magnetic susceptibility of this compound shows a weak temperature dependence with a positive slope coefficient. The charge transport properties as a function of temperature exhibit two competing components which are in charge of positive and negative magnetoresistances. Electronic band-structure calculations reveal the complex multiband hybridization of Ti/Bi orbitals near the Fermi surface, which may play a role in the enormous electron-electron scattering in this material evidenced by the large Kadowaki-Woods ratio.

36 MATERIALS SCIENCE↗

Rationalizing Calcium Electrodeposition Behavior by Quantifying Ethereal Solvation Effects on Ca 2+ Coordination in Well-Dissociated Electrolytes

Ca-ion electrochemical systems have been pushed to the forefront of recent multivalent energy storage advances due to their use of earth-abundant redox materials and their high theoretical specific densities in relation to monovalent or even other more widely explored multivalent-charge carriers. However, significant pitfalls in metal plating and stripping arise from electrolyte decomposition and can be related to the coordination environment around Ca 2+ with both the negatively charged anion and the organic–aprotic solvent. Here, we apply multiple spectroscopic techniques in conjunction with density functional theory to evaluate the coordination environment of Ca 2+ across a class of ethereal solvents. Through the combination of X-ray absorption fine structure and time-dependent density functional theory, descriptive measures of the local geometry, coordination, and electronic structure of Ca–ethereal complexes provide distinct structural trends depending on the extent of the Ca 2+ –solvent interaction. Finally, we correlate these findings with electrochemical measurements of calcium tetrakis(hexafluoroisopropoxy)borate (CaBHFIP 2 ) salts dissolved within this class of solvents to provide insight into the preferred structural configuration of Ca 2+ electrolytic solutions for optimized electrochemical plating and stripping.

25 ENERGY STORAGE↗

StructuredFuzzer: Fuzzing Structured Text-Based Control Logic Applications

Rigorous testing methods are essential for ensuring the security and reliability of industrial controller software. Fuzzing, a technique that automatically discovers software bugs, has also proven effective in finding software vulnerabilities. Unsurprisingly, fuzzing has been applied to a wide range of platforms, including programmable logic controllers (PLCs). However, current approaches, such as coverage-guided evolutionary fuzzing implemented in the popular fuzzer American Fuzzy Lop Plus Plus (AFL++), are often inadequate for finding logical errors and bugs in PLC control logic applications. They primarily target generic programming languages like C/C++, Java, and Python, and do not consider the unique characteristics and behaviors of PLCs, which are often programmed using specialized programming languages like Structured Text (ST). Furthermore, these fuzzers are ill suited to deal with complex input structures encapsulated in ST, as they are not specifically designed to generate appropriate input sequences. This renders the application of traditional fuzzing techniques less efficient on these platforms. To address this issue, this paper presents a fuzzing framework designed explicitly for PLC software to discover logic bugs in applications written in ST specified by the IEC 61131-3 standard. The proposed framework incorporates a custom-tailored PLC runtime and a fuzzer designed for the purpose. We demonstrate its effectiveness by fuzzing a collection of ST programs that were crafted for evaluation purposes. We compare the performance against a popular fuzzer, namely, AFL++. The proposed fuzzing framework demonstrated its capabilities in our experiments, successfully detecting logic bugs in the tested PLC control logic applications written in ST. On average, it was at least 83 times faster than AFL++, and in certain cases, for example, it was more than 23,000 times faster.

47 OTHER INSTRUMENTATION↗

Joint Optics Structures Experiment (JOSE)

The objectives of the JOSE program is to develop, demonstrate, and evaluate active vibration suppression techniques for Directed Energy Weapons (DEW). DEW system performance is highly influenced by the line-of-sight (LOS) stability and in some cases by the wave front quality. The missions envisioned for DEW systems by the Strategic Defense Initiative require LOS stability and wave front quality to be significantly improved over any current demonstrated capability. The Active Control of Space Structures (ACOSS) program led to the development of a number of promising structural control techniques. DEW structures are vastly more complex than any structures controlled to date. They will be subject to disturbances with significantly higher magnitudes and wider bandwidths, while holding higher tolerances on allowable motions and deformations. Meeting the performance requirements of the JOSE program requires upgrading the ACOSS techniques to meet new more stringent requirements, the development of requisite sensors and acturators, improved control processors, highly accurate system identification methods, and the integration of hardware and methodologies into a successful demonstration.

Founds, David↗

Isolated Nozzle Analysis Using OVERFLOW

LaRC conducted a code validation study for the OVERFLOW code to ascertain its accuracy for boattail drag prediction. The OVERFLOW results compared favorably with the LaRC 16-ft. Transonic Wind Tunnel (TWT) data, and prior CFD solutions from PAB3D and CFL3D. The ultimate goal is to investigate the installation drag of the nacelle boattails with powered nozzles at transonic mach numbers. The OVERFLOW solver was chosen because of its ability to accept volume overlapping structured grid for very complex airframe configurations. Structured grid components for representing the transonic nozzle boattail can be added to the BCAG grid for a TCA airframe with 2D bifurcated inlet and flow through nacelle without alteration. The focus of this research was to determine the suitability of the OVERFLOW solver for accomplishing this ultimate goal. This presentation will first introduce the transonic nozzle boattail wind-tunnel model geometry, followed by an examination of aerodynamic features based on the current OVERFLOW solutions and the solutions obtained previously using PAB3D, comparisons of Cp on the flap surface between the OVERFLOW solutions, wind tunnel data, and solutions from other CFD codes, an assessment of boattail drag count prediction, and a work plan for FY99.

Wong, Tin-Chee↗

Evidence for Hesperian Impact-Induced Hydrothermalism on Mars

Several hydrated silicate deposits on Mars are observed within craters and are interpreted as excavated Noachian material. Toro crater (71.8 deg E, 17.0 deg N), located on the northern edge of the Syrtis Major Volcanic Plains, shows spectral and morphologic evidence of impact-induced hydrothermal activity. Spectroscopic observations were used to identify extensive hydrated silicate deposits, including prehnite, chlorites, smectites, and opaline material, a suite of phases that frequently results from hydrothermal alteration in terrestrial craters and also expected on Mars from geochemical modeling of hydrothermal environments. When combined with altimetry and high-resolution imaging data, these deposits appear associated predominantly with the central uplift and with portions of the northern part of the crater floor. Detailed geologic mapping of these deposits reveals geomorphic features that are consistent with hydrothermal activity that followed the impact event, including vent-like and conical mound structures, and a complex network of tectonic structures caused by fluid interactions such as fractures and joints. The crater age has been calculated from the cumulative crater size-frequency distributions and is found to be Early Hesperian. The evidence presented here provides support for impact-induced hydrothermal activity in Toro crater, that extends phyllosilicate formation processes beyond the Noachian era.

Marzo, Giuseppe A.↗

Dinuclear Complexes of Uranyl, Neptunyl, and Plutonyl: Structures and Oxidation States Revealed by Experiment and Theory

Dinuclear perchlorate complexes of uranium, neptunium, and plutonium were characterized by reactivity and DFT, with results revealing structures containing pentavalent, hexavalent, and heptavalent actinyls, and actinyl-actinyl interactions (AAIs). Electrospray ionization produced native complexes [(AnO 2 ) 2 (ClO 4 ) 3 ] - for An:An = U:U, Np:Np, Pu:Pu, and Np:Pu, which are intuitively formulated as actinyl(V) perchlorates. However, DFT identified lower-energy structures [(AnO 2 )(AnO 3 )(ClO 4 ) 2 (ClO 3 )] - comprising a perchlorate fragmented to ClO 3 , actinyl(VI) cation An VI O 2 2+ , and neutral AnO 3 . For U:U and Np:Np, and Np in Np:Pu, the coordinated AnO 3 is calculated as actinyl(VI) with an equatorial oxo, [O yl =An VI =O yl ][=O eq ], whereas for Pu:Pu, it is plutonyl(V) oxyl, [O yl =Pu V =O yl ][-O eq • ]. The implied lower stability of Pu VI versus Np VI indicates weaker Pu=O eq versus Np=O eq bonding. Adsorption of O 2 by the U:U complex suggests oxidation of U V to U VI , corroborating the assignment of perchlorate [(An V O 2 ) 2 (ClO 4 ) 3 ] - . DFT predicts the O 2 adducts are [(An VI O 2 )(O 2 )(An VI O 2 )(ClO 4 ) 3 ] - with actinyls oxidized from +V to +VI by bridging peroxide, O 2 2- . In accordance with reactivity, O 2- addition is computed as substantially exothermic for U:U and least favorable for Pu:Pu. Collision-induced dissociation of native complexes eliminated ClO 2 to yield [(AnO 2 )(O) 2 (AnO 2 )(ClO 4 ) 2 ] - , in which fragmented O atoms bridge as oxyl O -• and oxo O 2- to yield uranyl(VI) and plutonyl(VI), or as oxos O 2- to yield neptunyl(VII), [O yl =Np VII =O yl ] 3+ .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Structure and Kinematics of a Complex Crater: Upheaval Dome, Southeast, Utah

Two vastly different phenomena, extraterrestrial impact and salt diapirism, have been proposed for the origin of Upheaval Dome. Upheaval Dome is a about 2.5-km-diameter structural dome surrounded by a 5-km-diameter ring structural depression, which is in turn flanked by extensive, nearly flat-lying Colorado Plateau strata. Seismic refraction data and geologic mapping indicate that the dome originated by the collapse of a transient cavity formed by impact; data also show that rising salt has had a negligible influence on dome development. Evidence for this includes several factors: (1) a rare lag deposit of impactite is present; (2) fan-tailed fracture surfaces (shatter surfaces) and a few shattercones are present; (3) the top of the underlying salt horizon is at least 500 m below the center of the dome, with no exposures of salt in the dome to support the possibility that a salt diapir has ascended through it; (4) sedimentary strata in the center are significantly imbricated by top-to-the-center thrust faulting and are complexly folded; (5) top-to-the-center low-angle normal faults are found at the perimeter of the structure; and (6) clastic dikes are widespread. The scarcity of melt rocks and shock fabrics is attributed to approximately 0.5 km of erosion; the structures of the dome reflect processes of complex crater development at a depth of about 0.5 km below the crater floor. Based on mapping and kinematic analysis, we infer that the dome formed mainly by centerward motion of rock units along listric faults. Outcrop-scale folding and upturning of beds, especially common in the center, largely resulted from this motion. In addition, we have detected some centerward motion of fault-bounded wedges resulting from displacements on subhorizontal faults that conjoin and die out within horizontal bedding in the perimeter of the structure. Collectively, the observed deformation accounts for the creation of both the central uplift and the encircling ring syncline.

Kriens, B. J.↗

An Efficient Model-based Diagnosis Engine for Hybrid Systems Using Structural Model Decomposition

Complex hybrid systems are present in a large range of engineering applications, like mechanical systems, electrical circuits, or embedded computation systems. The behavior of these systems is made up of continuous and discrete event dynamics that increase the difficulties for accurate and timely online fault diagnosis. The Hybrid Diagnosis Engine (HyDE) offers flexibility to the diagnosis application designer to choose the modeling paradigm and the reasoning algorithms. The HyDE architecture supports the use of multiple modeling paradigms at the component and system level. However, HyDE faces some problems regarding performance in terms of complexity and time. Our focus in this paper is on developing efficient model-based methodologies for online fault diagnosis in complex hybrid systems. To do this, we propose a diagnosis framework where structural model decomposition is integrated within the HyDE diagnosis framework to reduce the computational complexity associated with the fault diagnosis of hybrid systems. As a case study, we apply our approach to a diagnostic testbed, the Advanced Diagnostics and Prognostics Testbed (ADAPT), using real data.

Structural Decomposition↗