Analytical Rebridging Monte Carlo: Application to cis/trans Isomerization in Proline-Containing, Cyclic Peptides

We present a new method, the analytical rebridging scheme, for Monte Carlo simulation of proline-containing, cyclic peptides. The cis/trans isomerization is accommodated by allowing for two states of the amide bond. We apply our method to five peptides that have been previously characterized by NMR methods. Our simulations achieve effective equilibration and agree well with experimental data in all cases. We discuss the importance of effective equilibration and the role of bond flexibility and solvent effects on the predicted equilibrium properties.Comment: 29 pages, 8 PostScript figures, LaTeX source. to appear in J. Chem. Phys., 199

The distribution of extremal points of Gaussian scalar fields

We consider the signed density of the extremal points of (two-dimensional) scalar fields with a Gaussian distribution. We assign a positive unit charge to the maxima and minima of the function and a negative one to its saddles. At first, we compute the average density for a field in half-space with Dirichlet boundary conditions. Then we calculate the charge-charge correlation function (without boundary). We apply the general results to random waves and random surfaces. Furthermore, we find a generating functional for the two-point function. Its Legendre transform is the integral over the scalar curvature of a 4-dimensional Riemannian manifold.Comment: 22 pages, 8 figures, corrected published versio

Variation of plagioclase shape with size in intermediate magmas : a window into incipient plagioclase crystallisation

This work was funded by UK Natural Environment Research Council grant NE/T000430/1.Volcanic rocks commonly display complex textures acquired both in the magma reservoir and during ascent to the surface. While variations in mineral compositions, sizes and number densities are routinely analysed to reconstruct pre-eruptive magmatic histories, crystal shapes are often assumed to be constant, despite experimental evidence for the sensitivity of crystal habit to magmatic conditions. Here, we develop a new program (ShapeCalc) to calculate 3D shapes from 2D crystal intersection data and apply it to study variations of crystal shape with size for plagioclase microlites (l 5–10 µm) show progressively more tabular habits. Crystal growth modelling and experimental constraints indicate that this trend reflects shape evolution during plagioclase growth, with initial growth as prismatic rods and subsequent preferential overgrowth of the intermediate dimension to form tabular shapes. Because overgrowth of very small crystals can strongly affect the external morphology, plagioclase microlite shapes are dependent on the available growth volume per crystal, which decreases during decompression-driven crystallisation as crystal number density increases. Our proposed growth model suggests that the range of crystal shapes developed in a magma is controlled by the temporal evolution of undercooling and total crystal numbers, i.e., distinct cooling/decompression paths. For example, in cases of slow to moderate magma ascent rates and quasi-continuous nucleation, early-formed crystals grow larger and develop tabular shapes, whereas late-stage nucleation produces smaller, prismatic crystals. In contrast, rapid magma ascent may suppress nucleation entirely or, if stalled at shallow depth, may produce a single nucleation burst associated with tabular crystal shapes. Such variation in crystal shapes have diagnostic value and are also an important factor to consider when constructing CSDs and models involving magma rheology.Peer reviewe

Monolithic 40-GHz 670-m W HBT Grid Amplifier

A 36-element monolithic grid amplifier has been fabricated. The active elements are pairs of heterojunction-bipolar-transistors. Measurements show a peak gain of 5 dB at 40 GHz with a 3-dB bandwidth of 1.8 GHz (4.5%). Here we also report comparisons of patterns and tuning curves between the measurements and theory. The grid includes base stabilizing capacitors which result in a highly stable grid. The maximum saturated output power is 670 mW at 40 GHz with a peak power-added efficiency of 4%. This is the first report of power measurements on the monolithic quasi-optical amplifier

Aseptically processed and chemically sterilized BTB allografts for anterior cruciate ligament reconstruction: a prospective randomized study.

PURPOSE: To compare the clinical outcomes of bone-patellar tendon-bone (BTB) allografts processed via a novel sterilization system with the traditional aseptically processed BTB allografts for anterior cruciate ligament (ACL) reconstruction. METHODS: A total of 67 patients undergoing ACL reconstruction at 6 independent investigation sites were randomized into one of two intervention groups, BioCleanse-sterilized or aseptic BTB allografts. Inclusion criteria included an acute, isolated, unilateral ACL tear, and exclusion criteria included prior ACL injury, multi-ligament reconstruction, and signs of degenerative joint disease. Post-op examiners and patients were blinded to graft type. Patients were evaluated at 6, 12, and 24 months. Clinical outcomes were compared using the IKDC, a KT-1000 knee arthrometer, level of effusion, and ranges of motion (ROM). RESULTS: After randomization, 24 patients received aseptic BTB allografts and 43 patients received BioCleanse-sterilized allografts. Significant improvement in IKDC scores (P \u3c 0.0001) as well as KT-1000 results (P \u3c 0.0001) was noted over the 24-month period for both groups. IKDC or KT-1000 results were not significantly different between groups at any time point. Active flexion ROM significantly improved from pre-op to 24-month follow-up (P \u3c 0.0001) with no difference between groups at any time point. Active extension ROM did not differ significantly between the two groups. CONCLUSIONS: These results indicate that the sterilization process, BioCleanse, did not demonstrate a statistical difference in clinical outcomes for the BTB allograft at 2 years. The BioCleanse process may provide surgeons with allografts clinically similar to aseptically processed allograft tissue with the benefit of addressing donor-to-recipient disease. LEVEL OF EVIDENCE: II

Simulation of Fixed– and Variable–Rate Application of Granular Materials

Research has shown that application errors exist with variable–rate technology (VRT) systems. Consequently, using prescription maps for economic and agronomic analyses can generate misleading results. The intent of this article was to develop and validate a spatial data model for generating “as–applied” maps to support the advancement of precision agriculture practices. Previous research modified ASAE Standard S341.2 to include a 2–D matrix of collection pans to assess fixed–rate and variable–rate (VR) deposition of granular fertilizers and agricultural lime from a spinner disc spreader. The “as–applied” spatial data model uses GIS functionality to generate “as–applied” surfaces by merging distribution patterns and a spatial field application file (FAF) into an “as–applied” surface representing the actual distribution of granular fertilizer or agricultural lime across a field. To validate the “as–applied” spatial data model, field studies were conducted by randomly placing collection pans across two fields. Murate of potash was then applied using a VR spinner spreader. The “as–applied” spatial data model was used to predict the amount of material each pan should have received. Comparisons were made between the actual and predicted application rates for two fields, with R2 values of 0.45 (field A) and 0.58 (field B) computed. However, R2 values of 0.16 (field A) and 0.21 (field B) were observed when comparing the actual application rates and prescription maps. These low R2 values indicated poor application by the spinner spreader but demonstrated that the “as–applied” model did a better job of representing the distribution of murate of potash when contrasted with the prescription maps. “As–applied” surfaces provide a means for evaluating fixed–rate and VR application of granular products while enhancing researchers’ ability to compare VR management approaches

Corn Stover Availability and Collection Efficiency Using Typical Hay Equipment

Corn stover has been identified as a potential feedstock for the production of fermentable sugars and thermochemical processes. The availability and efficiency of typical hay equipment for collecting corn stover has not been well quantified. Corn stover was collected for two years on a central Kentucky farm near Louisville. Six different harvesting treatments, using traditional hay equipment, were used to harvest corn stover. A rotary mower, rotary scythe (flail-type mower with windrow-forming shields), parallel bar rake, and a round baler were utilized. The average stover moisture content prior to grain harvest was above 40%, and field drying was required before baling. All treatments were analyzed for collection efficiency and corn stover yield. The stover collection yields varied from 1.93 to 5.34 dry t/ha, with collection efficiencies (ratio of stover collected to the total above-ground stover excluding grain) between 32.1% and 94.5%. The most promising collection strategy was disengaging the straw chopper and spreader to produce a windrow behind the combine. This windrow could then be baled in a separate operation that resulted in a collection efficiency of 74.1%

A survey of phytoestrogenic activity in Kansas flint hills pastures

The botanical composition and basal cover of three Kansas Flint Hills pastures located in Butler and Chase counties was surveyed to estimate the incidence of plant species that contain appreciable levels of estrogenic activity. Many-flowered scurfpea and Ladino clover were the only plant species classified as high in estrogenic activity. Although significant estrogenic activity existed in specific species, the willingness of livestock to consume those species is unclear

Nrf2 is activated by disruption of mitochondrial thiol homeostasis but not by enhanced mitochondrial superoxide production

The transcription factor nuclear factor erythroid 2-related factor 2 (Nrf2) regulates the expression of genes involved in antioxidant defenses to modulate fundamental cellular processes such as mitochondrial function and glutathione metabolism. Previous reports proposed that mitochondrial ROS production and disruption of the glutathione pool activate the Nrf2 pathway, suggesting that Nrf2 senses mitochondrial redox signals and/or oxidative damage and signals to the nucleus to respond appropriately. However, until now it has not been possible to disentangle the overlapping effects of mitochondrial superoxide/ hydrogen peroxide production as a redox signal from changes to mitochondrial thiol homeostasis on Nrf2. Recently, we developed mitochondria-targeted reagents that can independently induce mitochondrial superoxide and hydrogen peroxide production (MitoPQ), or selectively disrupt mitochondrial thiol homeostasis (MitoCDNB). Using these reagents, here we have determined how enhanced generation of mitochondrial superoxide and hydrogen peroxide, or disruption of mitochondrial thiol homeostasis affect activation of the Nrf2 system in cells, which was assessed by Nrf2 protein level, nuclear translocation and expression of its target genes. We found that selective disruption of the mitochondrial glutathione pool and inhibition of its thioredoxin system by MitoCDNB led to Nrf2 activation, while using MitoPQ to enhance production of mitochondrial superoxide and hydrogen peroxide alone did not. We further showed that Nrf2 activation by MitoCDNB requires cysteine sensors of Kelch-like ECH-associated protein 1 (Keap1). These findings provide important information on how disruption to mitochondrial redox homeostasis is sensed in the cytoplasm and signaled to the nucleus