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At least 667 records · Page 37
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

New Delhi Metallo‐Beta‐Lactamase Variants NDM‐4 and NDM‐12 from E. coli Clinical Isolates Exhibit Increased Activity and Stability

Metallo‐Beta‐Lactamases (MBLs) confer resistance to carbapenems, cephalosporins, and penicillins in several clinically relevant Gram‐negative bacteria including Acinetobacter, Pseudomonas aeruginosa, and many Enterobacteriaceae. New Delhi Metallo‐Beta‐Lactamases (NDMs) are amongst some of the most worrisome and prevalent MBLs. This family of MBLs is capable of hydrolyzing all generations of bicyclic beta‐lactams. Two new NDM variants, NDM‐4 and ‐12, have recently been identified in E. coli clinical isolates. NDM‐4 contains an M154L substitution while NDM‐12 bears both M154L and G222D mutations. Considering the clinical significance of Gram‐negative species possessing these enzymes, there is a need to characterize the structures and activities of these variants in order to provide a better basis for drug discovery efforts. We have found that NDM‐4 and NDM‐12 possess higher hydrolytic activity compared to NDM‐1. Our differential scanning fluorimetry studies suggest that the M154L mutation confers increased thermal stability and improved affinity for active site catalytic Zn metal ions. The additional G222D mutation of NDM‐12 further improves stability and Zn affinity. M154L, found in the secondary coordination sphere, accounts for changes in stability by acting as a buttress to the loop containing His 122 , a direct Zn coordinating residue. G222D, on the other hand, is a mutation located in a loop just above the active site approximately 10 Å from the active site zinc ions. Together, our crystal structures of these NDM variants, including the first known structure of NDM‐12, biochemical analyses, and biophysical analyses provide a basis for understanding the roles of key residues surrounding the active site within NDM variants. A better understanding of clinically relevant NDM variants is essential in the fight against MBL‐mediated antibiotic resistance. Our structural, biochemical, and biophysical studies will help to inform drug design efforts to develop new MBL inhibitors. Support or Funding Information The authors acknowledge financial support from the US National Institutes of Health (Award No. R01 GM111926 to RCP, DLT, MWC, and WF) and institutional support from Miami University through the Robert H. and Nancy J. Blayney Professorship (to RCP). The Advanced Light Source is supported by the US Department of Energy under contract number DE‐AC03‐76SF00098 at Lawrence Berkeley National Laboratory.

Williams, Cameron↗
DOE OSTI2026

Z α 2 correction to superallowed beta decays in effective field theory and implications for | V u d |

Superallowed ( 0 + → 0 + ) beta decays currently provide the most precise extraction of quark mixing in the Standard Model. Their interpretation as a measurement of | V u d | relies on a reliable first-principles computation of QED radiative corrections expressed as a series in Z α and α . In this work, we provide the first model-independent result for two-loop, O ( Z α 2 ) , long-distance radiative corrections where the nuclei are treated as heavy pointlike particles. We use renormalization group analysis to obtain new results at O ( Z α 3 ) for the coefficient of double logarithms in the ratio of the maximal beta energy to the inverse nuclear size, E m / R - 1 . We use the Kinoshita-Lee-Nauenberg theorem to obtain new results at O ( Z 2 α 3 ) for the coefficient of logarithms in the ratio of maximal beta energy to the electron mass, log ( 2 E m / m ) . We identify a structure-dependent, and, therefore, short-distance, contribution to the traditional Z α 2 correction that should be revisited. We provide the first comprehensive update to the long-distance corrections in almost 40 years and comment on the impact of our findings for extractions of | V u d | . We find that shifts in the long-distance corrections are 2.5 × larger than past estimates of their uncertainty, 1.5 × larger than the statistical uncertainty from the combined fit of superallowed decays, and about 1 / 2 the size of estimated systematic error, which stems dominantly from nuclear structure effects.

Cao, Zehua [Kentucky U.] (ORCID:0009000354256423)↗
DOE OSTI2010

Theoretical study of the elasticity, mechanical behavior, electronic structure, interatomic bonding, and dielectric function of an intergranular glassy film model in prismatic {beta}-Si{sub 3}N{sub 4}

Microstructures such as intergranular glassy films (IGFs) are ubiquitous in many structural ceramics. They control many of the important physical properties of polycrystalline ceramics and can be influenced during processing to modify the performance of devices that contain them. In recent years, there has been intense research, both experimentally and computationally, on the structure and properties of IGFs. Unlike grain boundaries or dislocations with well-defined crystalline planes, the atomic scale structure of IGFs, their fundamental electronic interactions, and their bonding characteristics are far more complicated and not well known. In this paper, we present the results of theoretical simulations using ab initio methods on an IGF model in {beta}-Si{sub 3}N{sub 4} with prismatic crystalline planes. The 907-atom model has a dimension of 14.533 A x 15.225 A x 47.420 A . The IGF layer is perpendicular to the z axis, 16.4 A wide, and contains 72 Si, 32 N, and 124 O atoms. Based on this model, the mechanical and elastic properties, the electronic structure, the interatomic bonding, the localization of defective states, the distribution of electrostatic potential, and the optical dielectric function are evaluated and compared with crystalline {beta}-Si{sub 3}N{sub 4}. We have also performed a theoretical tensile experiment on this model by incrementally extending the structure in the direction perpendicular to the IGF plane until the model fully separated. It is shown that fracture occurs at a strain of 9.42% with a maximum stress of 13.9 GPa. The fractured segments show plastic behavior and the formation of surfacial films on the {beta}-Si{sub 3}N{sub 4}. These results are very different from those of a previously studied basal plane model [J. Chen et al., Phys. Rev. Lett. 95, 256103 (2005)] and add insights to the structure and behavior of IGFs in polycrystalline ceramics. The implications of these results and the need for further investigations are discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2010

Resizing the conformal window: A {beta}-function ansatz

We propose an ansatz for the nonperturbative beta-function of a generic nonsupersymmetric Yang-Mills theory with or without fermions in an arbitrary representation of the gauge group. While our construction is similar to the recently proposed Ryttov-Sannino all-order beta-function, the essential difference is that it allows for the existence of an unstable ultraviolet fixed point in addition to the predicted Banks-Zaks-like infrared stable fixed point. Our beta-function preserves all of the tested features with respect to the nonsupersymmetric Yang-Mills theories. We predict the conformal window identifying the lower end of it as a merger of the infrared and ultraviolet fixed points.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2012

Measurement of the CP-violating phase β s J/ψΦ in B s 0 →J/ψΦ decays with the CDF II detector

We present a measurement of the CP-violating parameter β s J/ψΦ using approximately 6500 B 0 s →J/ψΦ decays reconstructed with the CDF II detector in a sample of pp̄ collisions at √s=1.96 TeV corresponding to 5.2 fb⁻¹ integrated luminosity produced by the Tevatron collider at Fermilab. We find the CP-violating phase to be within the range β s J/ψΦ ϵ [0.02,0.52]∪[1.08,1.55] at 68% confidence level where the coverage property of the quoted interval is guaranteed using a frequentist statistical analysis. This result is in agreement with the standard model expectation at the level of about one Gaussian standard deviation. We consider the inclusion of a potential S-wave contribution to the B 0 s →J/ψK⁺K⁻ final state which is found to be negligible over the mass interval 1.009 s J/ψΦ , we find the B 0 s decay width difference to be ΔΓ s =0.075±0.035(stat)±0.006(syst) ps⁻¹. We also present the most precise measurements of the B 0 s mean lifetime τ (B 0 s )=1.529±0.025(stat)±0.012(syst) ps, the polarization fractions |A0(0)|²=0.524±0.013(stat)±0.015(syst) and |A II (0)|²=0.231±0.014(stat)±0.015(syst), as well as the strong phase δ ⊥ =2.95±0.64(stat)±0.07(syst) rad. In addition, we report an alternative Bayesian analysis that gives results consistent with the frequentist approach.

Aaltonen, T.↗
DOE OSTI2010

{beta}-Induced Alfven Eigenmodes Destabilized by Energetic Electrons in a Tokamak Plasma

The {beta}-induced Alfven eigenmode (BAE) excited by energetic electrons has been identified for the first time both in the Ohmic and electron cyclotron resonance heating plasma in HL-2A. The features of the instability, including its frequency, mode number, and propagation direction, can be observed by magnetic pickup probes. The mode frequency is comparable to that of the continuum accumulation point of the lowest frequency gap induced by the shear Alfven continuous spectrum due to finite {beta} effect, and it is proportional to Alfven velocity at thermal ion {beta} held constant. The experimental results show that the BAE is related not only with the population of the energetic electrons, but also their energy and pitch angles. The results indicate that the barely circulating and deeply trapped electrons play an important role in the mode excitation.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2011

Structure of a mutant [beta] toxin from Staphylococcus aureus reveals domain swapping and conformational flexibility

The 3.35 {angstrom} resolution crystal structure of a mutant form of the staphylococcal sphingomyelinase {beta} toxin in which a conserved hydrophobic {beta}-hairpin has been deleted is reported. It is shown that this mutation induces domain swapping of a C-terminal {beta}-strand, leading to the formation of dimers linked by a conformationally flexible hinge region. Eight dimers are seen in the asymmetric unit, exhibiting a broad spectrum of conformations trapped in place by intermolecular contacts within the crystal lattice. Furthermore, the 16 monomers within each asymmetric unit exhibit a remarkable heterogeneity in thermal factors, which can be accounted for by the varying degrees to which each monomer interacts with other molecules in the crystal. This structure provides a unique example of the challenges associated with crystallographic study of flexible proteins.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2012

Purification, crystallization and preliminary X-ray diffraction analysis of the human mismatch repair protein MutS[beta]

MutS{beta} is a eukaryotic mismatch repair protein that preferentially targets extrahelical unpaired nucleotides and shares partial functional redundancy with MutS{alpha} (MSH2-MSH6). Although mismatch recognition by MutS{alpha} has been shown to involve a conserved Phe-X-Glu motif, little is known about the lesion-binding mechanism of MutS{beta}. Combined MSH3/MSH6 deficiency triggers a strong predisposition to cancer in mice and defects in msh2 and msh6 account for roughly half of hereditary nonpolyposis colorectal cancer mutations. These three MutS homologs are also believed to play a role in trinucleotide repeat instability, which is a hallmark of many neurodegenerative disorders. The baculovirus overexpression and purification of recombinant human MutS{beta} and three truncation mutants are presented here. Binding assays with heteroduplex DNA were carried out for biochemical characterization. Crystallization and preliminary X-ray diffraction analysis of the protein bound to a heteroduplex DNA substrate are also reported.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2012

Crystal Structures of KPC-2[beta]-Lactamase in Complex with 3-Nitrophenyl Boronic Acid and the Penam Sulfone PSR-3-226

Class A carbapenemases are a major threat to the potency of carbapenem antibiotics. A widespread carbapenemase, KPC-2, is not easily inhibited by {beta}-lactamase inhibitors (i.e., clavulanic acid, sulbactam, and tazobactam). To explore different mechanisms of inhibition of KPC-2, we determined the crystal structures of KPC-2 with two {beta}-lactamase inhibitors that follow different inactivation pathways and kinetics. The first complex is that of a small boronic acid compound, 3-nitrophenyl boronic acid (3-NPBA), bound to KPC-2 with 1.62-{angstrom} resolution. 3-NPBA demonstrated a Km value of 1.0 {+-} 0.1 {micro}M (mean {+-} standard error) for KPC-2 and blocks the active site by making a reversible covalent interaction with the catalytic S70 residue. The two boron hydroxyl atoms of 3-NPBA are positioned in the oxyanion hole and the deacylation water pocket, respectively. In addition, the aromatic ring of 3-NPBA provides an edge-to-face interaction with W105 in the active site. The structure of KPC-2 with the penam sulfone PSR-3-226 was determined at 1.26-{angstrom} resolution. PSR-3-226 displayed a K{sub m} value of 3.8 {+-} 0.4 {micro}M for KPC-2, and the inactivation rate constant (kinact) was 0.034 {+-} 0.003 s{sup -1}. When covalently bound to S70, PSR-3-226 forms a trans-enamine intermediate in the KPC-2 active site. The predominant active site interactions are generated via the carbonyl oxygen, which resides in the oxyanion hole, and the carboxyl moiety of PSR-3-226, which interacts with N132, N170, and E166. 3-NPBA and PSR-3-226 are the first {beta}-lactamase inhibitors to be trapped as an acyl-enzyme complex with KPC-2. The structural and inhibitory insights gained here could aid in the design of potent KPC-2 inhibitors.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2011

Crystal structure of larnite {beta}-Ca{sub 2}SiO{sub 4} and specific features of polymorphic transitions in dicalcium orthosilicate

The crystal structure of larnite, a natural analog of synthetic {beta}-Ca{sub 2}SiO{sub 4}, has been determined: a = 5.5051(3) Angstrom-Sign , b = 6.7551(3) Angstrom-Sign , c = 9.3108(5) Angstrom-Sign , {beta} = 94.513(4){sup o}, sp. gr. P2{sub 1}/n, Z = 4, and R{sub 1} = 0.0532 for 1071 reflections with I > 2{sigma} (I). Larnite was found in skarn xenoliths (Lakargi, Kabardino-Balkaria, Russia). The mineral structure is based on a heteropolyhedral glaserite-like framework of interconnected Ca polyhedra and isolated [SiO{sub 4}] tetrahedra. Based on an analysis of the layer-by-layer packing of atoms in the structures of larnite and other Ca{sub 2}SiO{sub 4} polymorphs, the structural features and mechanisms of transitions from high-temperature ({alpha}, {alpha} Prime {sub L}, and {alpha} Prime {sub H}) to low-temperature ({beta} and {gamma}) Ca{sub 2}SiO{sub 4} modifications, as well as their relationship with natural glaserite-like orthosilicates (merwinite Ca{sub 3}Mg[SiO{sub 4}]{sub 2} and bredigite Ca{sub 7}Mg[SiO{sub 4}]{sub 4}), have been considered. The most likely atomic arrangement in hypothetical Ca{sub 2}SiO{sub 4} models has been calculated by the method of atomistic potentials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2013

Expression, purification, crystallization, and preliminary X-ray crystallographic analysis of OXA-17, an extended-spectrum {beta}-lactamase conferring severe antibiotic resistance

OXA-17, an extended-spectrum {beta}-lactamase (ESBL) conferring severe antibiotic resistance, hydrolytically inactivates {beta}-lactam antibiotics, inducing a lack of eradication of pathogenic bacteria by oxyimino {beta}-lactams and not helping hospital infection control. Thus, the enzyme is a potential target for developing antimicrobial agents against pathogens producing ESBLs. OXA-17 was purified and crystallized at 298 K. X-ray diffraction data from OXA-17 crystal have been collected to 1.85 A resolution using synchrotron radiation. The crystal of OXA-17 belongs to space group P2{sub 1}2{sub 1}2{sub 1}, with unit-cell parameters a = 48.37, b = 101.12, and c = 126.07 A. Analysis of the packing density shows that the asymmetric unit probably contains two molecules with a solvent content of 54.6%.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2012

Resonance structure of strength functions for first-forbidden {beta}{sup +}/EC transitions

Experimental data obtained by measuring the fine structure of the strength function S{sub {beta}}(E) in spherical and deformed nuclei were analyzed. The use of modern nuclear-spectroscopy methods made it possible to reveal the nuclear-deformation-induced splitting of peaks in S{sub {beta}} (E) for transitions of the Gamow-Teller type. For first-forbidden transitions, the resonance nature of S{sub {beta}} (E) was proven experimentally both for spherical and for deformed nuclei. It is shown that, at some values of the excitation energy, the intensity of first-forbidden transitions in nuclei can be commensurate with the intensity of Gamow-Teller transitions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2013

Beta processes in a high-temperature field and nuclear multibeta decays

Sources of the temperature dependence of rates of nuclear beta processes in matter of massive stars are systematized. Electron and positron beta decays and electron capture (K capture and the capture of unbound electrons) fromexcited nuclear states (thermal decays) are considered along with the photobeta decays from ground and excited nuclear states. The possible quantum degeneracy of an electron gas in matter and the degree of ionization of an atomic K shell in a high-temperature field are taken into account. For a number of multidecay odd-nuclei, the temperature dependences of the ratios of the total rates of their {beta}{sup -} decays to the sum of the total rates over all of decay modes for the same nuclei are calculated in the range of nuclear temperature from 2 to 3 Multiplication-Sign 10{sup 9} K. It is shown that the deviation of this ratio from the experimental value obtained at 'normal' temperature may be quite sizable. This circumstance should be taken into account in models that consider the problem of synthesis of nuclei in matter of massive stars.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2015

Double-beta decay investigation with highly pure enriched $^{82}$Se for the LUCIFER experiment

The LUCIFER project aims at deploying the first array of enriched scintillating bolometers for the investigation of neutrinoless double-beta decay of 82 Se. The matrix which embeds the source is an array of ZnSe crystals, where enriched 82 Se is used as decay isotope. The radiopurity of the initial components employed for manufacturing crystals, that can be operated as bolometers, is crucial for achieving a null background level in the region of interest for double-beta decay investigations. In this work, we evaluated the radioactive content in 2.5 kg of 96.3 % enriched 82 Se metal, measured with a high-purity germanium detector at the Gran Sasso deep underground laboratory. The limits on internal contaminations of primordial decay chain elements of 232 Th, 238 U and 235 U are respectively: <61, <110 and <74 μBq/kg at 90 % C.L. The extremely low-background conditions in which the measurement was carried out and the high radiopurity of the 82 Se allowed us to establish the most stringent lower limits on the half-lives of the double-beta decay of 82 Se to 0+1, 2+2 and 2+1 excited states of 82 Kr of 3.4•10 22 , 1.3•10 22 and 1.0•10 22 y, respectively, with a 90 % C.L.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2020

Evaluation of Dose- and Risk-Based Groundwater Cleanup Levels for Low Energy Beta Radioisotopes

Low-energy beta-emitting radionuclides that were released historically during reactor operations and plutonium separations activities at some U.S. Department of Energy sites have migrated into the groundwater, forming contaminant plumes that are subject to federally regulated remediation actions. At the Hanford Site, the low-energy beta-emitting radionuclides include iodine-129, technetium-99, chlorine-36, carbon-14, and tritium (H-3). All are highly mobile in the subsurface, and except for tritium, and have very long half-lives—thousands to millions of years. The geochemistry and transport behavior of these contaminants in the subsurface present significant challenges for remediation of groundwater to federal drinking water standards (DWS)—the appropriate or relevant and applicable requirements (ARARs) for cleanup. For some of the low-energy beta-emitter contaminants, particularly iodine-129, cleanup and restoration of groundwater to DWS may not be attainable within a reasonable timeframe using currently available treatment technologies.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2020

Beta-Gamma Data Viewer v2.2.34 User's Manual

This document provides an overview, and procedures, for operating the beta-gamma data viewer for 7 regions of interest (7 ROI) data. The Beta-Gamma 7 ROI Data Viewer is a set of software tools that allow for viewing and analysis of IMS 2.0 Pulse Height Data (PHD) / Pulse Beta Gamma (PBG) files, state of health (SoH) files, and event log files. This is an upgrade from previous release of the tool that includes calibration tools.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

Fast sausage modes in magnetic tubes with continuous transverse profiles: effects of a finite plasma beta

While standing fast sausage modes in flare loops are often invoked to interpret quasi-periodic pulsations (QPPs) in solar flares, it is unclear as to how they are influenced by the combined effects of a continuous transverse structuring and a finite internal plasma beta (β{sub i}). We derive a generic dispersion relation governing linear sausage waves in straight magnetic tubes for which plasma pressure is not negligible, and the density and temperature inhomogeneities of essentially arbitrary form take place in a layer of arbitrary width. Focusing on fast modes, we find that β{sub i} only weakly influences k{sub c}, the critical longitudinal wavenumber separating the leaky from trapped modes. Likewise, for both trapped and leaky modes, the periods P in units of the transverse fast time depend only weakly on β{sub i}, which is compatible with the fact that the effective wave vectors of fast sausage modes are largely perpendicular to the background magnetic field. However, a weak β{sub i} dependence of the damping times τ is seen only when the length-to-radius ratio L/R is ∼50% larger than some critical value π/(k{sub c}R), which itself rather sensitively depends on the density contrast, profile steepness, as well as on how the transverse structuring is described. In the context of QPPs, we conclude that the much simpler zero-beta theory can be employed for trapped modes, as long as one sees the deduced internal Alfvén speed as actually being the fast speed. In contrast, effects due to a finite beta in flare loops should be considered when leaky modes are exploited.

79 ASTRONOMY AND ASTROPHYSICS↗