High-energy electron irradiation of proteins and nucleic acids: collisional stopping power and average energy loss

Inactivation of proteins due to the direct action of ionizing radiation and the electron energy loss spectra of organic materials indicate that an average of 60–66 eV of energy is lost from high energy electrons in each inelastic collision with target molecules. The average energy loss per inelastic collision with high energy electrons in solid, carbon-based materials, proteins and nucleic acids is calculated from mass collisional stopping powers and empirical total inelastic cross-sections. Bragg’s Additivity Law is used for the calculation of the mean excitation energy of molecules. For simple organic compounds, the calculated average energy loss is close to that obtained by direct observation of the energy loss suffered by electrons as they pass through thin films of organic material. The density effect correction for the rate of energy loss, important in the more complex case of proteins irradiated with 10 MeV electrons, is determined using the comparable mass collisional stopping power of water and proteins. In this manner, a value is obtained for the average energy per inelastic collision of high energy electrons with proteins, which is similar to the average energy per inactivating event of proteins. Analogous calculations for nucleic acids are also presented.     

Mathematical modeling of gas-dynamic and radiative processes in experiments with the use of laser and heavy-ion beams

Results are presented from theoretical and experimental studies of gas-dynamic and radiative processes in the plasma that is planned to be used in future experiments on the stopping of fast heavy-ion beams. These experiments are aimed at measuring the enhanced (as compared to cold substance) plasma stopping power. To reliably interpret the experimental results, it is necessary to create a hydrodynamically stable homogeneous plasma with a uniform temperature and a lifetime exceeding the transit time of the heavy-ion beam (3–5 ns). The method for calculating plasma gas-dynamic characteristics with allowance for radiative heat transfer is described. The specific features of the so-called ion model of plasma, which is used to calculate plasma radiative characteristics, are discussed. The emission spectrum formed as a result of conversion of laser radiation into X-rays and the subsequent passing through a triacetate cellulose (C₁₂H₁₆O₈) target is calculated. The simulated spectrum of transmitted radiation satisfactorily agrees with experimental data.     

The fragmentation of 670A MeV neon-20 as a function of depth in water. II. One-generation transport theory

The results of an experiment to study the interaction of a beam of 670A MeV neon ions incident on a water column set to different thicknesses were compared with a "first principles" transport calculation in the straight-ahead approximation. This calculation assumes that the nuclear interactions of the incident particles lead to a secondary particle with the velocity of the incident projectile at the interaction point moving in the direction of the incident projectile. Subsequent nuclear interactions of the fragments were taken into account partially, by calculating the nuclear attenuation of the fragments in the residual material, but were not taken into account as a source of further nuclear interaction products. Fluence spectra were calculated per unit incident neon fluence for 14 absorber thicknesses. The acceptance for each fragment was calculated based on a knowledge of the material in the beam and of the beam extraction energy. The theoretical spectra were multiplied by the calculated acceptance and convoluted with the LET resolution associated with the experiment. The stopping power used in the transport calculation was found to predict a range approximately 1.6% shorter than that given by experiment; this small difference resulted in significant discrepancies between theory and experiment in the stopping region. For particles not stopping in the absorber, the transport calculation was accurate to within 30% for depths less than approximately 15 cm; the effects of tertiary particles become significant at greater depth.     

Methylmercury and Total Mercury in Eels, <Emphasis Type="Italic">Anguilla anguilla</Emphasis>, from Lakes in Northeastern Poland: Health Risk Assessment

In the aquatic environment, mercury is readily methylated into its most toxic form of methylmercury. In this form, it enters the aquatic food chain and its concentrations increase in subsequent links, which decreases the quality of fish meat and poses risks to consumer health. Concentrations of methylmercury (MeHg) and total mercury (THg) were determined in the muscle tissues of 64 eel specimens measuring from 59 to 95 cm in length as functions of specimen size and weight. Risks posed to consumers by eel from different length classes were also assessed. The mean concentration of THg in all of the eel examined was 0.179 mg kg^?1, but the range was from 0.028 to 0.487 mg kg^?1. The mean concentration of MeHg was 0.147 mg kg^?1, and the range was also wide from 0.023 to 0.454 mg kg^?1. Accumulated MeHg and THg increased with eel body length. The percentage share of MeHg in THg also changed with specimen length, and there was a positive correlation between the concentrations of MeHg and THg. Risk assessment was performed based on the doses of THg and MeHg ingested with fish for several specimen length classes. Consuming the meat of eel measuring 80 cm in length increased the estimated weekly intake (EWI) of THg and MeHg twofold in comparison to that from specimens 60 cm in length and fourfold in specimens exceeding 90 cm in length. The percentage shares of the EWI in the tolerable weekly intake and the target hazard quotient coefficient also increased proportionally. Generally, concentrations of MeHg and THg in eel are below current limits and pose no risk to consumer health as long as the consumption of larger specimens is avoided.     

Tuning the electronic and photophysical properties of platinum(II) complexes through ancillary ligand modification: a theoretical study

In this work, six Pt(II) complexes have been studied via density functional theory (DFT)/time-dependent DFT caculations to explore the influence of different ancillary ligand on electron structures, photophysical properties and radiative decay processes. Moreover, the self-consistent spin–orbit coupling TDDFT was used to calculate zero-field splitting, radiative rate and radiative lifetime to unveil the radiative deactivation processes for these complexes. The results indicated that [Pt(ppy)(ppz)] (ppy = 2-phenylpyridine and ppz = 5-(2-pyridyl)-pyrazole) has a higher radiative decay rate constant and a smaller nonradiative decayrate constant than that of [Pt(ppy)(acac)] (acac = acetylacetonate). Furthermore, complex 5, with dimesityboron added on the 3′-position of the pyrazole ring in [Pt(ppy)(ppz)], shows great potential to serve as an efficient blue-green light emitter in OLED.     

Numerical Simulation of Solar Cell Plasmonics for Small and Large Metal Nano Clusters Using Discrete Dipole Approximation

We suggest a numerical model for nano-modified plasmonic optical structure, which facilitates photons to travel larger distances inside a thin-film silicon wafer, to enhance overall absorption in thin-film silicon solar cell. The absorption and scattering calculation is done using the discrete dipole approximation technique which is valid for both small and large-particle regimes. Relaxed geometrical topologies beyond quasi static approximation were addressed in the present model. The model gives a wide range of flexibility to optimize various parameters accurately. The model establishes that aspect ratio 0.5–0.6 and particle size of 140 nm for ellipsoidal shape are optimized parameters for efficient light trapping in 900–1,100 nm spectral range.     

Application of Serial Section Method to Determine the Radiotherapy Target Volume for Esophageal Squamous Carcinoma

The three-dimensional conformal radiotherapy (3D CRT) plays an important role in the combination treatment of esophageal carcinoma. However, an accurate estimation of the clinical target volume (CTV) of esophageal squamous carcinoma (ESCC) by 3D CRT is still problematic. This study aimed to provide reference values for CTV estimation. The serial section method was applied to observe the range of the microscopic spread proximally and distally from the tumor. Further, relationships between clinicopathological features and the microscopic spread were analyzed. The positive ratio of the proximal microscopic spread was significantly higher than in the distal spread, especially in the specimens sampled 1 and 2 cm away from the tumor (p < 0.05). Probability of infiltration and metastases was still high in the proximal “3 cm” and distal “4 cm” groups, and became much lower in more distant specimens. Further, ESCC tended to exhibit stronger ascending invasion ability. A single factor analysis showed that tumors with the length of longer than 5 cm, poorer differentiation, lymph nodes metastasis, and more aggressive phase had significantly higher microscopic spread ratio (p < 0.05). A multiple factors analysis showed that differentiation degree and tumor length were the major factors affecting the microscopic spread of ESCC. In conclusion, to cover 95 % of the microscopic spread, a proximal margin of 3.0 cm and a distal margin of 4.0 cm are needed. In order to cover 90 %, proximal and distal 3-cm margins are needed. Clinicopathological features of patients can affect the range of the microscopic spread.     

The synergistic effects of sucrose and plant growth regulators on morphogenesis and evaluation of antioxidant activities in regenerated tissues of <Emphasis Type="Italic">Caralluma tuberculata</Emphasis>

Caralluma tuberculata (C. tuberculata) is a very important medicinal plant with a range of anti-diabetic and weight reduction properties. This high-valued medicinal plant is nowadays considered as endangered due to its unsustainable elimination from wild habitats. There is lack of research efforts on its propagation to overcome escalating demand. In this research study, an effort has been made to optimize protocol for large-scale mass propagation and production of natural antioxidants. Highest callogenic response (87.2 %) was observed from shoot tip explants on Murashige and Skoog (MS) medium containing 30 g l^?1 sucrose and combination of 2, 4-D (2.0 mg l^?1) and BA (1.0 mg l^?1). During shoot morphogenesis, 50 g l^?1 sucrose along with BA (2.0 mg l^?1) and GA₃ (1.0 mg l^?1) enhanced shoot regeneration (91.3 %), mean shoot length (2.6 cm) and shoots per explant (24.5) as compared to control. The combination of IBA and IAA (2.0 mg l^?1) was found optimum for root induction (74.98 %), mean root length (4.1 cm) and roots per shoot (6.9) as compared to control. The plantlets were successfully acclimatized in plastic cups and various tissues were investigated for accumulation of antioxidant secondary metabolites including phenolics, flavonoids, stress enzymes and antioxidant activities. The superoxide dismutase enzyme was higher in shoots; protein content was higher in callus cultures; phenolics, DPPH and protease activity were higher in plantlets, while flavonoids, peroxidase, reducing power and total antioxidant activities were higher in wild plants. This simple protocol is very useful for commercial production of consistent plantlets and metabolites of interest.     

New resource for the computation of cartilage biphasic material properties with the interpolant response surface method

Cartilage material properties are important for understanding joint function and diseases, but can be challenging to obtain. Three biphasic material properties (aggregate modulus, Poisson's ratio and permeability) can be determined using an analytical or finite element model combined with optimisation to find the material properties values that best reproduce an experimental creep curve. The purpose of this study was to develop an easy-to-use resource to determine biphasic cartilage material properties. A Cartilage Interpolant Response Surface was generated from interpolation of finite element simulations of creep indentation tests. Creep indentation tests were performed on five sites across a tibial plateau. A least-squares residual search of the Cartilage Interpolant Response Surface resulted in a best-fit curve for each experimental condition with corresponding material properties. These sites provided a representative range of aggregate moduli (0.48–1.58 MPa), Poisson's ratio (0.00–0.05) and permeability (1.7 × 10^? 15–5.4 × 10^? 15 m⁴/N s) values found in human cartilage. The resource is freely available from https://simtk.org/home/va-squish.     

Evaluation of the effect of closed areas on a unique and shallow water coral reef fish assemblage reveals complex responses

Areas closed to fishing are advocated as both fisheries management and biodiversity conservation tools. However, few studies investigate the responses of suites of both target and non-target fish species within an assemblage, which is an important consideration for ecosystem-based fisheries management approaches. Diver-operated stereo-video was used to assess the abundance and length of coral reef fish across multiple areas both open and closed to fishing at the Houtman Abrolhos Islands, Western Australia. After taking into consideration spatial differences in benthic habitat, the composition of fish assemblages was found to differ between open and closed areas. The target species, Plectropomus leopardus, was approximately two times more abundant in closed areas. Furthermore, 51 % of P. leopardus were larger than the minimum legal length (MLL) for retention in closed areas compared with only 1.8 % in areas open to fishing. Another target species, Choerodon rubescens was surveyed in greater abundance at sizes larger than the MLL in closed areas (64 % >400 mm) in comparison with areas open to fishing (36 %). A number of non-target species were also larger in closed areas (e.g., Kyphosus cornelii, Scarus schlegeli). In contrast, several non-targeted prey species were more abundant in open areas (e.g., Pomacentrus milleri was six times more abundant in open areas). Our results document complex responses of target and non-target species in closed areas at the Houtman Abrolhos Islands.     

Estimation of mechanical power and energy cost in elite wheelchair racing by analytical procedures and numerical simulations

Abstract

The aim was to compare the mechanical power and energy cost of an elite wheelchair sprinter in the key-moments of the stroke cycle. The wheelchair-athlete system was 3D scanned and then computational fluid dynamics was used to estimate the drag force. Mechanical power and energy cost were derived from a set of formulae. The effective area in the catch, release and recovery phases were 0.41 m², 0.33 m² and 0.24 m², respectively. Drag increased with speed and varied across the key-moments. The catch required the highest total power (range: 62.76–423.46 W), followed-up by the release (61.50–407.85 W) and the recovery (60.09–363.89 W).     

Postural sway parameters using a triaxial accelerometer: comparing elderly and young healthy adults

The purpose of this study was to evaluate the sensitivity of 16 parameters derived from acceleration to detect changes caused by age and visual conditions during quiet standing and detect and minimise possible sources of unwanted variability that could affect accelerometer measures on the trunk. Twenty-seven healthy subjects, including 16 elderly (age, 69.3 ± 3.6 years) and 11 young (age, 23.6 ± 2.2 years) subjects, were evaluated. The parameters evaluated include root-mean-square values, fractal dimensions, path length, range, frequency dispersion and power spectrum among others derived from these values. These 16 parameters evaluated for each axis of movement and/or derivations resulted in 59 sub-parameters. These 59 sub-parameters were analysed in the elderly and young groups and under the open-eye and closed-eye conditions. The results showed that 30 sub-parameters detected differences for an age effect with open eyes, 18 detected differences with closed eyes, 25 detected differences for the young group standing with closed–open eyes and 37 detected differences for the elderly with closed and open eyes (p < 0.01). We used simple signal processing for the accelerometry signals to minimise the effects of unwanted variability that could affect the results. The results showed better performance compared with those results published previously using force platforms to evaluate postural sway. The results presented here should be useful for researchers who want to use accelerometry to evaluate steady postural balance.     

An analytical model for calculating internal dose conversion coefficients for non-human biota

To assess the radiation burden of non-human living organisms, dose coefficients are available in the literature, precalculated by assuming an ellipsoidal shape of each organism. A previously developed analytical method was applied for the determination of absorbed fractions inside ellipsoidal volumes from alpha, beta, and gamma radiations to the calculation of dose conversion coefficients (DCCs) for 15 reference organisms, animals and plants, either terrestrial, amphibian, or aquatic, and six radionuclides (¹⁴C, ⁹⁰Sr, ⁶⁰Co, ¹³⁷Cs, ²³⁸U, and ²⁴¹Am). The results were compared with the reference values reported in Publication 108 of the International Commission on Radiological Protection, in which a different calculation approach for DCCs was employed. The results demonstrate that the present analytical method, originally intended for applications in internal dosimetry of nuclear medicine therapy, gives consistent results for all the beta-, beta–gamma-, and alpha-emitting radionuclides tested in a wide range of organism masses, between 8 mg and 1.3 kg. The applicability of the method proposed can take advantage from its ease of implementation in an ordinary electronic spreadsheet, allowing to calculate, for virtually all possible radionuclide emission spectra, the DCCs for ellipsoidal models of non-human living organisms in the environment.     

Plasmonic and Energy Studies of Ag Nanoparticles in Silica-Titania Hosts

The present work reports an investigation of surface plasmon resonance (SPR) of silver nanoparticles in SiO₂–TiO₂ hosts. The surface plasmon resonance of silver nanoparticles was observed in the wavelength range 300–400 nm. Numerical calculation of SPR of silver nanoparticles with spherical morphology was done on the basis of discrete dipole approximation (DDA) method. The observed fluorescence spectrum fits well with the theoretically calculated one. The luminescence enhancement is attributed to the strong local electric field which increases the exciting and emitting photons coupled to SPR. An effort has been made to study the surface plasmon mediated excitation energy transfer (EET) between two spherical metal nanoparticles. The van der Waals (vdW) energy between plasmonic silver nanoparticles in the present hosts has been estimated.     

Seasonality of leaf litter and leaf area index data for various tree species in a cool-temperate deciduous broad-leaved forest,Japan, 2005–2014

This paper reports seasonal data regarding leaf litter for 14 deciduous broad-leaved species and one evergreen coniferous species as well as leaf area index (LAI) data for the 14 deciduous broad-leaved species in a cool-temperate deciduous broad-leaved forest in Japan. The seasonal leaf biomass of various tree species is important for accurately evaluating ecosystem functions such as photosynthesis and evapotranspiration under climate change. However, there is a lack of freely available, long-term data. We collected litterfall every 1 to 4 weeks from September or October to November or December each year from 2005 to 2014 in Takayama, Japan (36°08′46″N, 137°25′23″E, 1420 m a.s.l.). After sorting the litter into leaves (according to species categories), stems + branches, and “other”, we dried and weighed the litter groups. We also collected seasonal leaf data (number of leaves and leaf length and width) for each broad-leaved species, which we recorded every 1 to 4 weeks from April or May to October or November using multiple target shoots. To estimate the LAI in autumn for each deciduous broad-leaved species, we used a semi-empirical model of the vertical integration of leaf dry mass per unit leaf area. To estimate the LAI in spring and summer, we used the relationship between the LAI in autumn and the seasonal leaf data. Our data provide input, calibration, and validation parameters for determining LAI based on satellite remote-sensing observations or radiative transfer models and for use in ecosystem models.     

A complete dielectric response model for liquid water: a solution of the Bethe ridge problem

We present a complete yet computationally simple model for the dielectric response function of liquid water over the energy-momentum plane, which, in contrast to earlier models, is consistent with the recent inelastic X-ray scattering spectroscopy data at both zero and finite momentum transfer values. The model follows Ritchie's extended-Drude algorithm and is particularly effective at the region of the Bethe ridge, substantially improving previous models. The present development allows for a more accurate simulation of the inelastic scattering and energy deposition process of low-energy electrons in liquid water and other biomaterials. As an example, we calculate the stopping power of liquid water for electrons over the 0.1-10 keV range where direct experimental measurements are still impractical and the Bethe stopping formula is inaccurate. The new stopping power values are up to 30-40% lower than previous calculations. Within the range of validity of the first Born approximation, the new values are accurate to within the experimental uncertainties (a few percent). At the low end, the introduction of Born corrections raises the uncertainty to perhaps approximately 10%. Thus the present model helps extend the ICRU electron stopping power database for liquid water down to about two orders of magnitude with a comparable level of uncertainty.     

Electroencephalographic Characterization of Pentylenetetrazole Kindling in Rats and Modulation of Epileptiform Discharges by Nitric Oxide

Epileptogenesis is a progressive process which culminates with spontaneous, recurrent and unpredictable epileptic seizures due to enhanced neuronal excitability. Well-characterized animal models of this process are needed to clarify its underlying molecular mechanisms, in which the role of nitric oxide has been a controversial component. We have used kindling with a sub-convulsive dose of pentylenetetrazole to objectively characterize early electroencephalographic changes during epileptogenesis. We used electroencephalographic recordings both during pentylenetetrazole (20 mg/kg) kindling for 20 days and then, 24 days later to quantify the number, duration and spectral power of epileptic discharges. The levels of nitric oxide were modulated locally in the cerebral cortex by pharmacological agents. The number of epileptiform discharges increased during the kindling protocol as well as 24 days later, revealing the induction of a self-sustaining epileptogenic process. Epileptic discharges were characterized by theta frequencies (4–10 Hz) that were associated with absence-like seizures. However, during kindling, the spectral power of the theta band progressively decreased, while the power of higher frequencies, in the beta band, increased. Nitric oxide in the cerebral cortex inhibited the number and amplitude of epileptic discharges. The electroencephalographic characterization of this kindling protocol provides a valuable tool to detect consequences of therapeutic interventions undertaken at initial phases of epileptogenesis, especially those targeted towards stopping this process. Increases of nitric oxide in the cerebral cortex could be a useful intervention to negatively modulate neuronal excitability, epileptic discharges and the progression of epileptogenesis.     

<Emphasis Type="Italic">Ab initio</Emphasis> investigation of electric and magnetic dipole electronic transitions in the complex of oxygen with benzene

The electric dipole transitions between pure spin and mixed spin electronic states are calculated at the XMC-QDPT2 and MCSCF levels of theory, respectively, for different intermolecular distances of the C₆H₆ and O₂ collisional complex. The magnetic dipole transition moment between the mixed-spin ground (“triplet”) and the first excited (“singlet”) states is calculated by quadratic response at MCSCF level of theory. The obtained results confirm the theory of intensity borrowing and increasing the intensity of electronic transitions in the C₆H₆?+?O₂ collision. The calculation of magnetically induced current density is performed for benzene molecule being in contact with O₂ at the distances from 3.5 to 4.5 Å. The calculation shows that the aromaticity of benzene is rising due to the conjugation of π-MOs of both molecules. The C₆H₆?+?O₂ complex becomes nonaromatic at the short distances (r?<?3.5 Å). The computation of static polarizability in the excited electronic states of the C₆H₆?+?O₂ collisional complex at various distances supports the theory of red solvatochromic shift of the a?→?X band.

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Graphical abstract The C₆H₆+ O₂ collisional complex

     

First application of the GPU-based software framework TIGRE for proton CT image reconstruction

In proton therapy, the knowledge of the proton stopping power, i.e. the energy deposition per unit length within human tissue, is essential for accurate treatment planning. One suitable method to directly measure the stopping power is proton computed tomography (pCT). Due to the proton interaction mechanisms in matter, pCT image reconstruction faces some challenges: the unique path of each proton has to be considered separately in the reconstruction process adding complexity to the reconstruction problem. This study shows that the GPU-based open-source software toolkit TIGRE, which was initially intended for X-ray CT reconstruction, can be applied to the pCT image reconstruction problem using a straight line approach for the proton path. This simplified approach allows for reconstructions within seconds.To validate the applicability of TIGRE to pCT, several Monte Carlo simulations modeling a pCT setup with two Catphan® modules as phantoms were performed. Ordered-Subset Simultaneous Algebraic Reconstruction Technique (OS-SART) and Adaptive-Steepest-Descent Projection Onto Convex Sets (ASD-POCS) were used for image reconstruction. Since the accuracy of the approach is limited by the straight line approximation of the proton path, requirements for further improvement of TIGRE for pCT are addressed.