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1.  Dating the Martian meteorite Zagami by the 87Rb-87Sr isochron method with a prototype in situ resonance ionization mass spectrometer 
RATIONALE
The geologic history of the Solar System builds on an extensive record of impact flux models, crater counts, and ∼270 kg of lunar samples analyzed in terrestrial laboratories. However, estimates of impactor flux may be biased by the fact that most of the dated Apollo samples were only tenuously connected to an assumed geologic context. Moreover, uncertainties in the modeled cratering rates are significant enough to lead to estimated errors for dates on Mars and the Moon of ∼1 Ga. Given the great cost of sample return missions, combined with the need to sample multiple terrains on multiple planets, we have developed a prototype instrument that can be used for in situ dating to better constrain the age of planetary samples.
METHODS
We demonstrate the first use of laser ablation resonance ionization mass spectrometry for 87Rb-87Sr isochron dating of geological specimens. The demands of accuracy and precision have required us to meet challenges including regulation of the ambient temperature, measurement of appropriate backgrounds, sufficient ablation laser intensity, avoidance of the defocusing effect of the plasma created by ablation pulses, and shielding of our detector from atoms and ions of other elements.
RESULTS
To test whether we could meaningfully date planetary materials, we have analyzed a piece of the Martian meteorite Zagami. In each of four separate measurements we obtained 87Rb-87Sr isochron ages for Zagami consistent with its published age, and, in both of two measurements that reached completion, we obtained better than 200 Ma precision. Combining all our data into a single isochron with 581 spot analyses gives an 87Rb-87Sr age for this specimen of 360 ±90 Ma.
CONCLUSIONS
Our analyses of the Zagami meteorite represent the first successful application of resonance ionization mass spectrometry to isochron geochronology. Furthermore, the technique is miniaturizable for spaceflight and in situ dating on other planetary bodies. © 2014 The Authors. Rapid Communications in Mass Spectrometry published by John Wiley & Sons, Ltd.
doi:10.1002/rcm.7095
PMCID: PMC4297357  PMID: 25641494
2.  In situ methods for measuring thermal properties and heat flux on planetary bodies  
Planetary and Space Science  2011;59(8):639-660.
The thermo-mechanical properties of planetary surface and subsurface layers control to a high extent in which way a body interacts with its environment, in particular how it responds to solar irradiation and how it interacts with a potentially existing atmosphere. Furthermore, if the natural temperature profile over a certain depth can be measured in situ, this gives important information about the heat flux from the interior and thus about the thermal evolution of the body. Therefore, in most of the recent and planned planetary lander missions experiment packages for determining thermo-mechanical properties are part of the payload. Examples are the experiment MUPUS on Rosetta's comet lander Philae, the TECP instrument aboard NASA's Mars polar lander Phoenix, and the mole-type instrument HP3 currently developed for use on upcoming lunar and Mars missions. In this review we describe several methods applied for measuring thermal conductivity and heat flux and discuss the particular difficulties faced when these properties have to be measured in a low pressure and low temperature environment. We point out the abilities and disadvantages of the different instruments and outline the evaluation procedures necessary to extract reliable thermal conductivity and heat flux data from in situ measurements.
Highlights
► Numerical simulation of the thermal history of a planetary body. ► Development of robust thermal conductivity sensors for planetary applications. ► Measurement of the global heat flow of a planet or small planetary body.
doi:10.1016/j.pss.2011.03.004
PMCID: PMC3089965  PMID: 21760643
Thermal conductivity; Planetary surfaces; Lander missions
3.  A preliminary neutron diffraction study of rasburicase, a recombinant urate oxidase enzyme, complexed with 8-azaxanthin 
Neutron diffraction data of hydrogenated recombinant urate oxidase enzyme (Rasburicase), complexed with a purine-type inhibitor 8-azaxanthin, was collected to 2.1 Å resolution from a crystal grown in D2O by careful control and optimization of crystallization conditions via knowledge of the phase diagram. Deuterium atoms were clearly seen in the neutron-scattering density map.
Crystallization and preliminary neutron diffraction measurements of rasburicase, a recombinant urate oxidase enzyme expressed by a genetically modified Saccharomyces cerevisiae strain, complexed with a purine-type inhibitor (8-­azaxanthin) are reported. Neutron Laue diffraction data were collected to 2.1 Å resolution using the LADI instrument from a crystal (grown in D2O) with volume 1.8 mm3. The aim of this neutron diffraction study is to determine the protonation states of the inhibitor and residues within the active site. This will lead to improved comprehension of the enzymatic mechanism of this important enzyme, which is used as a protein drug to reduce toxic uric acid accumulation during chemotherapy. This paper illustrates the high quality of the neutron diffraction data collected, which are suitable for high-resolution structural analysis. In comparison with other neutron protein crystallography studies to date in which a hydrogenated protein has been used, the volume of the crystal was relatively small and yet the data still extend to high resolution. Furthermore, urate oxidase has one of the largest primitive unit-cell volumes (space group I222, unit-cell parameters a = 80, b = 96, c = 106 Å) and molecular weights (135 kDa for the homotetramer) so far successfully studied with neutrons.
doi:10.1107/S1744309106006439
PMCID: PMC2197182  PMID: 16511330
urate oxidase; heavy water; phase diagram; neutron Laue diffraction
4.  Investigation of the possibility of gamma-ray diagnostic imaging of target compression at NIF 
The National Ignition Facility at Lawrence Livermore National Laboratory is the world’s leading facility to study the physics of igniting plasmas. Plasmas of hot deuterium and tritium, undergo d(t,n)α reactions that produce a 14.1 MeV neutron and 3.5 MeV a particle, in the center of mass. As these neutrons pass through the materials surrounding the hot core, they may undergo subsequent (n,x) reactions. For example, 12C(n,n’γ)12C reactions occur in remnant debris from the polymer ablator resulting in a significant fluence of 4.44 MeV gamma-rays. Imaging of these gammas will enable the determination of the volumetric size and symmetry of the ablation; large size and high asymmetry is expected to correlate with poor compression and lower fusion yield. Results from a gamma-ray imaging system are expected to be complimentary to a neutron imaging diagnostic system already in place at the NIF. This paper describes initial efforts to design a gamma-ray imaging system for the NIF using the existing neutron imaging system as a baseline for study. Due to the cross-section and expected range of ablator areal densities, the gamma flux should be approximately 10−3 of the neutron flux. For this reason, care must be taken to maximize the efficiency of the gamma-ray imaging system because it will be gamma starved. As with the neutron imager, use of pinholes and/or coded apertures are anticipated. Along with aperture and detector design, the selection of an appropriate scintillator is discussed. The volume of energy deposition of the interacting 4.44 MeV gamma-rays is a critical parameter limiting the imaging system spatial resolution. The volume of energy deposition is simulated with GEANT4, and plans to measure the volume of energy deposition experimentally are described. Results of tests on a pixellated LYSO scintillator are also presented.
doi:10.1117/12.895765
PMCID: PMC3571118  PMID: 23420688
NIF; gamma; scintillator; GEANT4; energy deposition; ignition; fusion
5.  Earth as an Extrasolar Planet: Earth Model Validation Using EPOXI Earth Observations 
Astrobiology  2011;11(5):393-408.
Abstract
The EPOXI Discovery Mission of Opportunity reused the Deep Impact flyby spacecraft to obtain spatially and temporally resolved visible photometric and moderate resolution near-infrared (NIR) spectroscopic observations of Earth. These remote observations provide a rigorous validation of whole-disk Earth model simulations used to better understand remotely detectable extrasolar planet characteristics. We have used these data to upgrade, correct, and validate the NASA Astrobiology Institute's Virtual Planetary Laboratory three-dimensional line-by-line, multiple-scattering spectral Earth model. This comprehensive model now includes specular reflectance from the ocean and explicitly includes atmospheric effects such as Rayleigh scattering, gas absorption, and temperature structure. We have used this model to generate spatially and temporally resolved synthetic spectra and images of Earth for the dates of EPOXI observation. Model parameters were varied to yield an optimum fit to the data. We found that a minimum spatial resolution of ∼100 pixels on the visible disk, and four categories of water clouds, which were defined by using observed cloud positions and optical thicknesses, were needed to yield acceptable fits. The validated model provides a simultaneous fit to Earth's lightcurve, absolute brightness, and spectral data, with a root-mean-square (RMS) error of typically less than 3% for the multiwavelength lightcurves and residuals of ∼10% for the absolute brightness throughout the visible and NIR spectral range. We have extended our validation into the mid-infrared by comparing the model to high spectral resolution observations of Earth from the Atmospheric Infrared Sounder, obtaining a fit with residuals of ∼7% and brightness temperature errors of less than 1 K in the atmospheric window. For the purpose of understanding the observable characteristics of the distant Earth at arbitrary viewing geometry and observing cadence, our validated forward model can be used to simulate Earth's time-dependent brightness and spectral properties for wavelengths from the far ultraviolet to the far infrared. Key Words: Astrobiology—Extrasolar terrestrial planets—Habitability—Planetary science—Radiative transfer. Astrobiology 11, 393–408.
doi:10.1089/ast.2011.0642
PMCID: PMC3133830  PMID: 21631250
6.  Evaluation of performance for IBARAKI biological crystal diffractometer iBIX with new detectors 
Journal of Synchrotron Radiation  2013;20(Pt 6):994-998.
The time-of-flight neutron single-crystal diffractometer iBIX at the next-generation neutron source J-PARC has been upgraded and is available for user experiments on protein samples in particular. Neutron structure analysis of a standard protein sample was carried out in order to evaluate the performance of iBIX.
The IBARAKI biological crystal diffractometer, iBIX, is a high-performance time-of-flight neutron single-crystal diffractometer for elucidating mainly the hydrogen, protonation and hydration structures of biological macromolecules in various life processes. Since the end of 2008, iBIX has been available to users’ experiments supported by Ibaraki University. Since August 2012, an upgrade of the 14 existing detectors has begun and 16 new detectors have been installed for iBIX. The total measurement efficiency of the present diffractometer has been improved by one order of magnitude from the previous one with the increasing of accelerator power. In December 2012, commissioning of the new detectors was successful, and collection of the diffraction dataset of ribonucrease A as a standard protein was attempted in order to estimate the performance of the upgraded iBIX in comparison with previous results. The resolution of diffraction data, equivalence among intensities of symmetry-related reflections and reliability of the refined structure have been improved dramatically. iBIX is expected to be one of the highest-performance neutron single-crystal diffractometers for biological macromolecules in the world.
doi:10.1107/S0909049513021845
PMCID: PMC3795571  PMID: 24121355
neutron protein crystallography; TOF single-crystal diffractometer
7.  Secondary neutron dose measurement for proton eye treatment using an eye snout with a borated neutron absorber 
Background
We measured and assessed ways to reduce the secondary neutron dose from a system for proton eye treatment.
Methods
Proton beams of 60.30 MeV were delivered through an eye-treatment snout in passive scattering mode. Allyl diglycol carbonate (CR-39) etch detectors were used to measure the neutron dose in the external field at 0.00, 1.64, and 6.00 cm depths in a water phantom. Secondary neutron doses were measured and compared between those with and without a high-hydrogen–boron-containing block. In addition, the neutron energy and vertices distribution were obtained by using a Geant4 Monte Carlo simulation.
Results
The ratio of the maximum neutron dose equivalent to the proton absorbed dose (H(10)/D) at 2.00 cm from the beam field edge was 8.79 ± 1.28 mSv/Gy. The ratio of the neutron dose equivalent to the proton absorbed dose with and without a high hydrogen-boron containing block was 0.63 ± 0.06 to 1.15 ± 0.13 mSv/Gy at 2.00 cm from the edge of the field at depths of 0.00, 1.64, and 6.00 cm.
Conclusions
We found that the out-of-field secondary neutron dose in proton eye treatment with an eye snout is relatively small, and it can be further reduced by installing a borated neutron absorbing material.
doi:10.1186/1748-717X-8-182
PMCID: PMC3723544  PMID: 23866307
Proton; Secondary; Neutron; CR-39; Boron; Eye
8.  Macromolecular neutron crystallography at the Protein Crystallography Station (PCS) 
The Protein Crystallography Station user facility at Los Alamos National Laboratory not only offers open access to a high-performance neutron beamline, but also actively supports and develops new methods in protein expression, deuteration, purification, robotic crystallization and the synthesis of substrates with stable isotopes and provides assistance with data-reduction and structure-refinement software and comprehensive neutron structure analysis.
The Protein Crystallography Station (PCS) at Los Alamos Neutron Science Center is a high-performance beamline that forms the core of a capability for neutron macromolecular structure and function determination. Neutron diffraction is a powerful technique for locating H atoms and can therefore provide unique information about how biological macro­molecules function and interact with each other and smaller molecules. Users of the PCS have access to neutron beam time, deuteration facilities, the expression of proteins and the synthesis of substrates with stable isotopes and also support for data reduction and structure analysis. The beamline exploits the pulsed nature of spallation neutrons and a large electronic detector in order to collect wavelength-resolved Laue patterns using all available neutrons in the white beam. The PCS user facility is described and highlights from the user program are presented.
doi:10.1107/S0907444910027198
PMCID: PMC2967422  PMID: 21041938
Protein Crystallography Station; neutron macromolecular crystallography; spallation neutron sources; deuteration; user support
9.  First spin-resolved electron distributions in crystals from combined polarized neutron and X-ray diffraction experiments 
IUCrJ  2014;1(Pt 3):194-199.
A method to map spin-resolved electron distribution from combined polarized neutron and X-ray diffraction is described and applied for the first time to a molecular magnet and it is shown that spin up density is 5% more contracted than spin down density.
Since the 1980s it has been possible to probe crystallized matter, thanks to X-ray or neutron scattering techniques, to obtain an accurate charge density or spin distribution at the atomic scale. Despite the description of the same physical quantity (electron density) and tremendous development of sources, detectors, data treatment software etc., these different techniques evolved separately with one model per experiment. However, a breakthrough was recently made by the development of a common model in order to combine information coming from all these different experiments. Here we report the first experimental determination of spin-resolved electron density obtained by a combined treatment of X-ray, neutron and polarized neutron diffraction data. These experimental spin up and spin down densities compare very well with density functional theory (DFT) calculations and also confirm a theoretical prediction made in 1985 which claims that majority spin electrons should have a more contracted distribution around the nucleus than minority spin electrons. Topological analysis of the resulting experimental spin-resolved electron density is also briefly discussed.
doi:10.1107/S2052252514007283
PMCID: PMC4086435  PMID: 25075338
multipole refinement; charge and spin densities; joint refinement; molecular magnetic materials; magnetization density; polarized neutron diffraction
10.  Preliminary neutron crystallographic analysis of selectively CH3-protonated deuterated rubredoxin from Pyrococcus furiosus  
The crystallization and preliminary neutron crystallographic analysis of selectively CH3-protonated deuterated rubredoxin from P. furiosus is presented. This work represents the first reported use of selectively labeled material for phasing applications using neutron protein crystallography.
Neutron crystallography is used to locate H atoms in biological materials and can distinguish between negatively scattering hydrogen-substituted and positively scattering deuterium-substituted positions in isomorphous neutron structures. Recently, Hauptman & Langs (2003 ▶; Acta Cryst. A59, 250–254) have shown that neutron diffraction data can be used to solve macromolecular structures by direct methods and that solution is aided by the presence of negatively scattering H atoms in the structure. Selective-labeling protocols allow the design and production of H/D-labeled macromolecular structures in which the ratio of H to D atoms can be precisely controlled. Methyl selective-labeling protocols were applied to introduce (1H-δ methyl)-leucine and (1H-γ methyl)-valine into deuterated rubredoxin from Pyrococcus furiosus (PfRd). Here, the production, crystallization and preliminary neutron analysis of a selectively CH3-protonated deuterated PfRd sample, which provided a high-quality neutron data set that extended to 1.75 Å resolution using the new LADI-III instrument at the Institut Laue-Langevin, are reported. Preliminary analysis of neutron density maps allows unambiguous assignment of the positions of H atoms at the methyl groups of the valine and leucine residues in the otherwise deuterated rubredoxin structure.
doi:10.1107/S1744309108013997
PMCID: PMC2496865  PMID: 18540070
rubredoxin; deuteration; selective labeling; neutron diffraction
11.  Biological Effects of High-Energy Neutrons Measured In Vivo Using a Vertebrate Model 
Radiation research  2009;172(4):473-480.
Interaction of solar protons and galactic cosmic radiation with the atmosphere and other materials produces high-energy secondary neutrons from below 1 to 1000 MeV and higher. Although secondary neutrons may provide an appreciable component of the radiation dose equivalent received by space and high-altitude air travelers, the biological effects remain poorly defined, particularly in vivo in intact organisms. Here we describe the acute response of Japanese medaka (Oryzias latipes) embryos to a beam of high-energy spallation neutrons that mimics the energy spectrum of secondary neutrons encountered aboard spacecraft and high-altitude aircraft. To determine RBE, embryos were exposed to 0–0.5 Gy of high-energy neutron radiation or 0–15 Gy of reference γ radiation. The radiation response was measured by imaging apoptotic cells in situ in defined volumes of the embryo, an assay that provides a quantifiable, linear dose response. The slope of the dose response in the developing head, relative to reference γ radiation, indicates an RBE of 24.9 (95% CI 13.6–40.7). A higher RBE of 48.1 (95% CI 30.0–66.4) was obtained based on overall survival. A separate analysis of apoptosis in muscle showed an overall nonlinear response, with the greatest effects at doses of less than 0.3 Gy. Results of this experiment indicate that medaka are a useful model for investigating biological damage associated with high-energy neutron exposure.
doi:10.1667/RR1556.1
PMCID: PMC2796447  PMID: 19772468
12.  An improved method for calibrating time-of-flight Laue single-crystal neutron diffractometers 
Journal of Applied Crystallography  2014;47(Pt 3):974-983.
An improved method of calibrating neutron time-of-flight single-crystal instruments is described. The calibration method has led to improved lattice parameter determination and ability of the orientation matrix to describe the reflection positions on the detector surface.
A robust and comprehensive method for determining the orientation matrix of a single-crystal sample using the neutron Laue time-of-flight (TOF) technique is described. The new method enables the measurement of the unit-cell parameters with an uncertainty in the range 0.015–0.06%, depending upon the crystal symmetry and the number of reflections measured. The improved technique also facilitates the location and integration of weak reflections, which are often more difficult to discern amongst the increased background at higher energies. The technique uses a mathematical model of the relative positions of all the detector pixels of the instrument, together with a methodology that establishes a reproducible reference frame and a method for determining the parameters of the instrument detector model. Since all neutron TOF instruments require precise detector calibration for their effective use, it is possible that the method described here may be of use on other instruments where the detector calibration cannot be determined by other means.
doi:10.1107/S1600576714006657
PMCID: PMC4038798  PMID: 24904244
neutron diffraction; neutron instruments; time-of-flight; calibration
13.  Neutrons for biologists: a beginner's guide, or why you should consider using neutrons 
Journal of the Royal Society Interface  2009;6(Suppl 5):S567-S573.
From the structures of isolated protein complexes to the molecular dynamics of whole cells, neutron methods can achieve a resolution in complex systems that is inaccessible to other techniques. Biology is fortunate in that it is rich in water and hydrogen, and this allows us to exploit the differential sensitivity of neutrons to this element and its major isotope, deuterium. Furthermore, neutrons exhibit wave properties that allow us to use them in similar ways to light, X-rays and electrons. This review aims to explain the basics of biological neutron science to encourage its greater use in solving difficult problems in the life sciences.
doi:10.1098/rsif.2009.0156.focus
PMCID: PMC2843970  PMID: 19656821
small-angle neutron scattering; reflectivity; deuteration; neutrons; diffraction
14.  Fundamental studies for the proton polarization technique in neutron protein crystallography 
Journal of Synchrotron Radiation  2013;20(Pt 6):958-961.
Fundamental trials to realise the proton polarization technique for detecting hydrogen with higher sensitivity in neutron protein crystallography are described.
The isotope effect in conventional neutron protein crystallography (NPC) can be eliminated by the proton polarization technique (ppt). Furthermore, the ppt can improve detection sensitivity of hydrogen (relative neutron scattering length of hydrogen) by approximately eight times in comparison with conventional NPC. Several technical difficulties, however, should be overcome in order to perform the ppt. In this paper, two fundamental studies to realise ppt are presented: preliminary trials using high-pressure flash freezing has shown the advantage of making bulk water amorphous without destroying the single crystal; and X-ray diffraction and liquid-chromatography/mass-spectrometry analyses of standard proteins after introducing radical molecules into protein crystals have shown that radical molecules could be distributed non-specifically around proteins, which is essential for better proton polarization.
doi:10.1107/S0909049513020815
PMCID: PMC3795564  PMID: 24121348
high-sensitivity detection of hydrogen; isotope effect; neutron protein crystallography; proton polarization technique; high-pressure freezing of large biological macromolecules; paramagnetic radical doping
15.  A neutron track etch detector for electron linear accelerators in radiotherapy 
Radiology and Oncology  2010;44(1):62-66.
Background
Electron linear accelerators in medical radiotherapy have replaced cobalt and caesium sources of radiation. However, medical accelerators with photon energies over 10 MeV generate undesired fast neutron contamination in a therapeutic X-ray photon beam. Photons with energies above 10 MeV can interact with the atomic nucleus of a high-Z material, of which the target and the head of an accelerator consist, and lead to the neutron ejection.
Results and conclusions.
Our neutron dosimeter, composed of the LR-115 track etch detector and boron foil BN-1 converter, was calibrated on thermal neutrons generated in the nuclear reactor of the Josef Stefan Institute (Slovenia), and applied to dosimetry of undesirable neutrons in photon radiotherapy by the linear accelerator 15 MV Siemens Mevatron. Having considered a high dependence of a cross-section between neutron and boron on neutron energy, and broad neutron spectrum in a photon beam, as well as outside the entrance door to maze of the Mevatron, we developed a method for determining the effective neutron detector response. A neutron dose rate in the photon beam was measured to be 1.96 Sv/h. Outside the Mevatron room the neutron dose rate was 0.62 μSv/h. PACS: 87.52. Ga; 87.53.St; 29.40.Wk.
doi:10.2478/v10019-010-0003-2
PMCID: PMC3423670  PMID: 22933893
electron linear accelerator; photoneutron; track etch detector; neutron dose equivalent
16.  Generalized longitudinal susceptibility for magnetic monopoles in spin ice 
The generalized longitudinal susceptibility χ(q,ω) affords a sensitive measure of the spatial and temporal correlations of magnetic monopoles in spin ice. Starting with the monopole model, a mean field expression for χ(q,ω) is derived as well as expressions for the mean square longitudinal field and induction at a point. Monopole motion is shown to be strongly correlated, and both spatial and temporal correlations are controlled by the dimensionless monopole density x which defines the ratio of the magnetization relaxation rate and the monopole hop rate. Thermal effects and spin-lattice relaxation are also considered. The derived equations are applicable in the temperature range where the Wien effect for magnetic monopoles is negligible. They are discussed in the context of existing theories of spin ice and the following experimental techniques: DC and AC magnetization, neutron scattering, neutron spin echo and longitudinal and transverse field μSR. The monopole theory is found to unify diverse experimental results, but several discrepancies between theory and experiment are identified. One of these, concerning the neutron scattering line shape, is explained by means of a phenomenological modification to the theory.
doi:10.1098/rsta.2011.0596
PMCID: PMC3497062  PMID: 23166378
spin ice; magnetic monopoles; magnetic susceptibility
17.  A feasibility study using radiochromic films for fast neutron 2D passive dosimetry 
Physics in medicine and biology  2010;55(17):4977-4992.
The objective of this paper is threefold: (1) to establish sensitivity of XRQA and EBT radiochromic films to fast neutron exposure; (2) to develop a film response to radiation dose calibration curve and (3) to investigate a two-dimensional (2D) film dosimetry technique for use in establishing an experimental setup for a radiobiological irradiation of mice and to assess the dose to the mice in this setup. The films were exposed to a 10 MeV neutron beam via the 2H(d,n)3He reaction. The XRQA film response was a factor of 1.39 greater than EBT film response to the 10 MeV neutron beam when exposed to a neutron dose of 165 cGy. A film response-to-soft tissue dose calibration function was established over a range of 0–10 Gy and had a goodness of fit of 0.9926 with the calibration data. The 2D film dosimetry technique estimated the neutron dose to the mice by measuring the dose using a mouse phantom and by placing a piece of film on the exterior of the experimental mouse setup. The film results were benchmarked using Monte Carlo and aluminum (Al) foil activation measurements. The radiochromic film, Monte Carlo and Al foil dose measurements were strongly correlated, and the film within the mouse phantom agreed to better than 7% of the externally mounted films. These results demonstrated the potential application of radiochromic films for passive 2D neutron dosimetry.
doi:10.1088/0031-9155/55/17/007
PMCID: PMC3730278  PMID: 20693612
18.  Boron microlocalization in oral mucosal tissue: implications for boron neutron capture therapy 
British Journal of Cancer  2000;82(11):1764-1771.
Clinical studies of the treatment of glioma and cutaneous melanoma using boron neutron capture therapy (BNCT) are currently taking place in the USA, Europe and Japan. New BNCT clinical facilities are under construction in Finland, Sweden, England and California. The observation of transient acute effects in the oral mucosa of a number of glioma patients involved in the American clinical trials, suggests that radiation damage of the oral mucosa could be a potential complication in future BNCT clinical protocols, involving higher doses and larger irradiation field sizes. The present investigation is the first to use a high resolution surface analytical technique to relate the microdistribution of boron-10 (10B) in the oral mucosa to the biological effectiveness of the 10B(n,α)7Li neutron capture reaction in this tissue. The two boron delivery agents used clinically in Europe/Japan and the USA, borocaptate sodium (BSH) and p-boronophenylalanine (BPA), respectively, were evaluated using a rat ventral tongue model. 10B concentrations in various regions of the tongue mucosa were estimated using ion microscopy. In the epithelium, levels of 10B were appreciably lower after the administration of BSH than was the case after BPA. The epithelium:blood 10B partition ratios were 0.2:1 and 1:1 for BSH and BPA respectively. The 10B content of the lamina propria was higher than that measured in the epithelium for both BSH and BPA. The difference was most marked for BSH, where 10B levels were a factor of six higher in the lamina propria than in the epithelium. The concentration of 10B was also measured in blood vessel walls where relatively low levels of accumulation of BSH, as compared with BPA, was demonstrated in blood vessel endothelial cells and muscle. Vessel wall:blood 10B partition ratios were 0.3:1 and 0.9:1 for BSH and BPA respectively. Evaluation of tongue mucosal response (ulceration) to BNC irradiation indicated a considerably reduced radiation sensitivity using BSH as the boron delivery agent relative to BPA. The compound biological effectiveness (CBE) factor for BSH was estimated at 0.29 ± 0.02. This compares with a previously published CBE factor for BPA of 4.87 ± 0.16. It was concluded that variations in the microdistribution profile of 10B, using the two boron delivery agents, had a significant effect on the response of oral mucosa to BNC irradiation. From a clinical perspective, based on the findings of the present study, it is probable that potential radiation-induced oral mucositis will be restricted to BNCT protocols involving BPA. However, a thorough high resolution analysis of 10B microdistribution in human oral mucosal tissue, using a technique such as ion microscopy, is a prerequisite for the use of experimentally derived CBE factors in clinical BNCT. © 2000 Cancer Research Campaign
doi:10.1054/bjoc.2000.1148
PMCID: PMC2363229  PMID: 10839288
borocaptate sodium; p-boronophenylalanine; rat ventral tongue mucosa; compound biological effectiveness factor; ion microscopy imaging
19.  Utilization of Low-Pressure Plasma to Inactivate Bacterial Spores on Stainless Steel Screws 
Astrobiology  2013;13(7):597-606.
Abstract
A special focus area of planetary protection is the monitoring, control, and reduction of microbial contaminations that are detected on spacecraft components and hardware during and after assembly. In this study, wild-type spores of Bacillus pumilus SAFR-032 (a persistent spacecraft assembly facility isolate) and the laboratory model organism B. subtilis 168 were used to study the effects of low-pressure plasma, with hydrogen alone and in combination with oxygen and evaporated hydrogen peroxide as a process gas, on spore survival, which was determined by a colony formation assay. Spores of B. pumilus SAFR-032 and B. subtilis 168 were deposited with an aseptic technique onto the surface of stainless steel screws to simulate a spore-contaminated spacecraft hardware component, and were subsequently exposed to different plasmas and hydrogen peroxide conditions in a very high frequency capacitively coupled plasma reactor (VHF-CCP) to reduce the spore burden. Spores of the spacecraft isolate B. pumilus SAFR-032 were significantly more resistant to plasma treatment than spores of B. subtilis 168. The use of low-pressure plasma with an additional treatment of evaporated hydrogen peroxide also led to an enhanced spore inactivation that surpassed either single treatment when applied alone, which indicates the potential application of this method as a fast and suitable way to reduce spore-contaminated spacecraft hardware components for planetary protection purposes. Key Words: Bacillus spores—Contamination—Spacecraft hardware—Plasma sterilization—Planetary protection. Astrobiology 13, 597–606.
doi:10.1089/ast.2012.0949
PMCID: PMC3713438  PMID: 23768085
20.  Thermal and resonance neutrons generated by various electron and X-ray therapeutic beams from medical linacs installed in polish oncological centers 
Background
High-energy photon and electron therapeutic beams generated in medical linear accelerators can cause the electronuclear and photonuclear reactions in which neutrons with a broad energy spectrum are produced. A low-energy component of this neutron radiation induces simple capture reactions from which various radioisotopes originate and in which the radioactivity of a linac head and various objects in the treatment room appear.
Aim
The aim of this paper is to present the results of the thermal/resonance neutron fluence measurements during therapeutic beam emission and exemplary spectra of gamma radiation emitted by medical linac components activated in neutron reactions for four X-ray beams and for four electron beams generated by various manufacturers’ accelerators installed in typical concrete bunkers in Polish oncological centers.
Materials and methods
The measurements of neutron fluence were performed with the use of the induced activity method, whereas the spectra of gamma radiation from decays of the resulting radioisotopes were measured by means of a portable high-purity germanium detector set for field spectroscopy.
Results
The fluence of thermal neutrons as well as resonance neutrons connected with the emission of a 20 MV X-ray beam is ∼106 neutrons/cm2 per 1 Gy of a dose in water at a reference depth. It is about one order of magnitude greater than that for the 15 MV X-ray beams and about two orders of magnitude greater than for the 18–22 MeV electron beams regardless of the type of an accelerator.
Conclusion
The thermal as well as resonance neutron fluence depends strongly on the type and the nominal potential of a therapeutic beam. It is greater for X-ray beams than for electrons. The accelerator accessories and other large objects should not be stored in a treatment room during high-energy therapeutic beam emission to avoid their activation caused by thermal and resonance neutrons. Half-lives of the radioisotopes originating from the simple capture reaction (n,γ) (from minutes to hours) are long enough to accumulate radioactivity of components of the accelerator head. The radiation emitted by induced radioisotopes causes the additional doses to staff operating the accelerators.
doi:10.1016/j.rpor.2012.06.004
PMCID: PMC3920349  PMID: 24669311
Thermal/resonance neutrons; Induce radioactivity; Medical linacs
21.  Modeling the Reflectance of the Lunar Regolith by a New Method Combining Monte Carlo Ray Tracing and Hapke's Model with Application to Chang'E-1 IIM Data 
The Scientific World Journal  2014;2014:457138.
In this paper, we model the reflectance of the lunar regolith by a new method combining Monte Carlo ray tracing and Hapke's model. The existing modeling methods exploit either a radiative transfer model or a geometric optical model. However, the measured data from an Interference Imaging spectrometer (IIM) on an orbiter were affected not only by the composition of minerals but also by the environmental factors. These factors cannot be well addressed by a single model alone. Our method implemented Monte Carlo ray tracing for simulating the large-scale effects such as the reflection of topography of the lunar soil and Hapke's model for calculating the reflection intensity of the internal scattering effects of particles of the lunar soil. Therefore, both the large-scale and microscale effects are considered in our method, providing a more accurate modeling of the reflectance of the lunar regolith. Simulation results using the Lunar Soil Characterization Consortium (LSCC) data and Chang'E-1 elevation map show that our method is effective and useful. We have also applied our method to Chang'E-1 IIM data for removing the influence of lunar topography to the reflectance of the lunar soil and to generate more realistic visualizations of the lunar surface.
doi:10.1155/2014/457138
PMCID: PMC3913513  PMID: 24526892
22.  High-resolution neutron crystallographic studies of the hydration of the coenzyme cob(II)alamin 
High-resolution crystallographic studies of the hydration of the coenzyme cob(II)alamin have provided hydrogen-bond parameters of unprecedented accuracy for a biomacromolecule.
The hydration of the coenzyme cob(II)alamin has been studied using high-resolution monochromatic neutron crystallographic data collected at room temperature to a resolution of 0.92 Å on the original D19 diffractometer with a prototype 4° × 64° detector at the high-flux reactor neutron source run by the Institute Laue–Langevin. The resulting structure provides hydrogen-bonding parameters for the hydration of biomacromolecules to unprecedented accuracy. These experimental parameters will be used to define more accurate force fields for biomacromolecular structure refinement. The presence of a hydrophobic bowl motif surrounded by flexible side chains with terminal functional groups may be significant for the efficient scavenging of ligands. The feasibility of extending the resolution of this structure to ultrahigh resolution was investigated by collecting time-of-flight neutron crystallographic data during commissioning of the TOPAZ diffracto­meter with a prototype array of 14 modular 2° × 21° detectors at the Spallation Neutron Source run by Oak Ridge National Laboratory.
doi:10.1107/S090744491101496X
PMCID: PMC3107055  PMID: 21636899
cob(II)alamin; neutron crystallography; hydration; hydrogen bonding; high resolution; D19; TOPAZ
23.  Persistence of Biomarker ATP and ATP-Generating Capability in Bacterial Cells and Spores Contaminating Spacecraft Materials under Earth Conditions and in a Simulated Martian Environment▿  
Applied and Environmental Microbiology  2008;74(16):5159-5167.
Most planetary protection research has concentrated on characterizing viable bioloads on spacecraft surfaces, developing techniques for bioload reduction prior to launch, and studying the effects of simulated martian environments on microbial survival. Little research has examined the persistence of biogenic signature molecules on spacecraft materials under simulated martian surface conditions. This study examined how endogenous adenosine-5′-triphosphate (ATP) would persist on aluminum coupons under simulated martian conditions of 7.1 mbar, full-spectrum simulated martian radiation calibrated to 4 W m−2 of UV-C (200 to 280 nm), −10°C, and a Mars gas mix of CO2 (95.54%), N2 (2.7%), Ar (1.6%), O2 (0.13%), and H2O (0.03%). Cell or spore viabilities of Acinetobacter radioresistens, Bacillus pumilus, and B. subtilis were measured in minutes to hours, while high levels of endogenous ATP were recovered after exposures of up to 21 days. The dominant factor responsible for temporal reductions in viability and loss of ATP was the simulated Mars surface radiation; low pressure, low temperature, and the Mars gas composition exhibited only slight effects. The normal burst of endogenous ATP detected during spore germination in B. pumilus and B. subtilis was reduced by 1 or 2 orders of magnitude following, respectively, 8- or 30-min exposures to simulated martian conditions. The results support the conclusion that endogenous ATP will persist for time periods that are likely to extend beyond the nominal lengths of most surface missions on Mars, and planetary protection protocols prior to launch may require additional rigor to further reduce the presence and abundance of biosignature molecules on spacecraft surfaces.
doi:10.1128/AEM.00891-08
PMCID: PMC2519281  PMID: 18567687
24.  Hirshfeld atom refinement 
IUCrJ  2014;1(Pt 5):361-379.
The new automated iterative Hirshfeld atom refinement method is explained and validated through comparison of structural models of Gly–l-Ala obtained from synchrotron X-ray and neutron diffraction data at 12, 50, 150 and 295 K. Structural parameters involving hydrogen atoms are determined with comparable precision from both experiments and agree mostly to within two combined standard uncertainties.
Hirshfeld atom refinement (HAR) is a method which determines structural parameters from single-crystal X-ray diffraction data by using an aspherical atom partitioning of tailor-made ab initio quantum mechanical molecular electron densities without any further approximation. Here the original HAR method is extended by implementing an iterative procedure of successive cycles of electron density calculations, Hirshfeld atom scattering factor calculations and structural least-squares refinements, repeated until convergence. The importance of this iterative procedure is illustrated via the example of crystalline ammonia. The new HAR method is then applied to X-ray diffraction data of the dipeptide Gly–l-Ala measured at 12, 50, 100, 150, 220 and 295 K, using Hartree–Fock and BLYP density functional theory electron densities and three different basis sets. All positions and anisotropic displacement parameters (ADPs) are freely refined without constraints or restraints – even those for hydrogen atoms. The results are systematically compared with those from neutron diffraction experiments at the temperatures 12, 50, 150 and 295 K. Although non-hydrogen-atom ADPs differ by up to three combined standard uncertainties (csu’s), all other structural parameters agree within less than 2 csu’s. Using our best calculations (BLYP/cc-pVTZ, recommended for organic molecules), the accuracy of determining bond lengths involving hydrogen atoms from HAR is better than 0.009 Å for temperatures of 150 K or below; for hydrogen-atom ADPs it is better than 0.006 Å2 as judged from the mean absolute X-ray minus neutron differences. These results are among the best ever obtained. Remarkably, the precision of determining bond lengths and ADPs for the hydrogen atoms from the HAR procedure is comparable with that from the neutron measurements – an outcome which is obtained with a routinely achievable resolution of the X-ray data of 0.65 Å.
doi:10.1107/S2052252514014845
PMCID: PMC4174878  PMID: 25295177
aspherical atom partitioning; quantum mechanical molecular electron densities; X-ray structure refinement; hydrogen atom modelling; anisotropic displacement parameters
25.  X-ray structure of perdeuterated diisopropyl fluorophosphatase (DFPase): perdeuteration of proteins for neutron diffraction 
The crystal structure of perdeuterated diisopropyl fluorophosphatase is reported and compared with the hydrogenated structure. Diffraction guidelines for neutron crystallography experiments are summarized.
The signal-to-noise ratio is one of the limiting factors in neutron macromolecular crystallography. Protein perdeuteration, which replaces all H atoms with deuterium, is a method of improving the signal-to-noise ratio of neutron crystallography experiments by reducing the incoherent scattering of the hydrogen isotope. Detailed analyses of perdeuterated and hydrogenated structures are necessary in order to evaluate the utility of perdeuterated crystals for neutron diffraction studies. The room-temperature X-ray structure of perdeuterated diisopropyl fluorophosphatase (DFPase) is reported at 2.1 Å resolution. Comparison with an independently refined hydrogenated room-temperature structure of DFPase revealed no major systematic differences, although the crystals of perdeuterated DFPase did not diffract neutrons. The lack of diffraction is examined with respect to data-collection and crystallo­graphic parameters. The diffraction characteristics of successful neutron structure determinations are presented as a guideline for future neutron diffraction studies of macromolecules. X-ray diffraction to beyond 2.0 Å resolution appears to be a strong predictor of successful neutron structures.
doi:10.1107/S1744309110004318
PMCID: PMC2852326  PMID: 20383004
diisopropyl fluorophosphatase; perdeuteration

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