Comparison between empirical protein force fields for the simulation of the adsorption behavior of structured LK peptides on functionalized surfaces

All-atom empirical molecular mechanics protein force fields, which have been developed to represent the energetics of peptide folding behavior in aqueous solution, have not been parameterized for protein interactions with solid material surfaces. As a result, their applicability for representing the adsorption behavior of proteins with functionalized material surfaces should not be assumed. To address this issue, we conducted replica-exchange molecular dynamics simulations of the adsorption behavior of structured peptides to functionalized surfaces using three protein force fields that are widely used for the simulation of peptide adsorption behavior: CHARMM22, AMBER94, and OPLS-AA. Simulation results for peptide structure both in solution and when adsorbed to the surfaces were compared to experimental results for similar peptide-surface systems to provide a means of evaluating and comparing the performance of these three force fields for this type of application. Substantial differences in both solution and adsorbed peptide conformations were found amongst these three force fields, with the CHARMM22 force field found to most closely match experimental results.     

Magnetospheric effects of power line radiation

Radiation from electrical power lines leaks into the magnetosphere and stimulates strong very-low-frequency wave activity out to many earth radii. Observations in Antarctica show that wave activity induced by power lines tends to occur during the daytime when power consumption is high in the source region in eastern Canada. The wave frequency ranges from 1 to 8 kilohertz. This man-made wave activity may have significant effects on energetic electrons trapped in the earth's radiation belts.     

Selective control of mite and collembolan pests of pastures and grain crops in Australia

Control of invertebrate pests in broad-acre agriculture largely relies on the application of broad-spectrum pesticides, however resistance problems and environmental concerns are driving a search for alternatives including more selective products. Here we explore the feasibility of using novel chemical groupings in the control of problematic pests that attack germinating pastures and grain crops in Australia. A modified laboratory bioassay is described for testing the response of several invertebrate pests to pesticides that have contact and systemic/translaminar properties. Two contact pesticides (fenitrothion and gamma-cyhalothrin) and three pesticides with strong systemic/translaminar properties (lambda-cyhalothrin, abamectin and diafenthiuron) showed promise for control of the collembolan Sminthurus viridis and four mite pests (Halotydeus destructor, Balaustium medicagoense, Penthaleus falcatus and Bryobia sp.). No single pesticide emerged as the most efficacious against all these pests, highlighting the need for correct pest identification before making control recommendations. Incorporating these new chemical options into pest control programs may help to control emerging pests and counter pesticide resistance issues. Selective pesticides in particular are likely to be compatible with integrated control programs that promote the establishment and maintenance of beneficial natural enemies.     

Knowledge, attitudes and practices of farmers on rodent pests and their management in the lowlands of the Sierra Madre Biodiversity Corridor, Philippines

A survey of the knowledge, attitudes and practices (KAP) of 100 rice farmers and 50 coconut farmers was conducted in the coastal lowland agro-ecosystems of the Sierra Madre Biodiversity Corridor, Luzon, Philippines to identify current rodent management practices and to understand the extent of rat damage and the attitudes of farmers to community actions for rodent management. Pests were most commonly listed as one of the three most important rice and coconut production constraints. Other major crop production constraints were typhoons and insufficient water. Farmers consider rats to be the major pest of coconut and of rice during the wet season rice crop, with average yield losses of 3.0% and 13.2%, respectively. Rice and coconut farmers practised a wide range of rodent management techniques. These included scrub clearance, hunting and trapping. Of the 42 rice farmers and 3 coconut farmers that applied rodenticides to control rodents, all used the acute rodenticide, zinc phosphide. However, only ten rice farmers (23.8%) applied rodenticides prior to the booting stage and only seven farmers (15.6%) conducted pre-baiting before applying zinc phosphide. The majority of farmers belonged to farmer organisations and believed that rat control can only be done by farmers working together. However, during the last cropping season, less than a third of rice farmers (31.2%) applied rodent management as a group. In order to reduce the impact of rodents on the farmers of the coastal lowlands of the Sierra Madre Biodiversity Corridor, integrated management strategies need to be developed that specifically target the pest rodents in a sustainable manner, and community actions for rodent management should be promoted.     

N-linked glycosylation in Campylobacter jejuni and its functional transfer into E. coli

N-linked protein glycosylation is the most abundant posttranslation modification of secretory proteins in eukaryotes. A wide range of functions are attributed to glycan structures covalently linked to asparagine residues within the asparagine-X-serine/threonine consensus sequence (Asn-Xaa-Ser/Thr). We found an N-linked glycosylation system in the bacterium Campylobacter jejuni and demonstrate that a functional N-linked glycosylation pathway could be transferred into Escherichia coli. Although the bacterial N-glycan differs structurally from its eukaryotic counterparts, the cloning of a universal N-linked glycosylation cassette in E. coli opens up the possibility of engineering permutations of recombinant glycan structures for research and industrial applications.     

A bond-fluctuation mechanism for stochastic switching in wired molecules

Stochastic on-off conductivity switching observed in phenylene-ethynylene oligomers has been explained in terms of changes in ring conformations, or electron localization, or both. We report the observation of stochastic on-off switching in the simplest of wired molecules: octanedithiol, decanedithiol, and dodecanedithiol bonded on an Au(111) surface. Stochastic switching was observed even when a top gold contact was pressed on by a conducting atomic force microscope tip at constant force. The rate of switching increased substantially at 60 degrees C, a temperature at which these films are commonly annealed. Because such switching in alkanethiols is unlikely to be caused by internal molecular electronic changes and cannot be fully accounted for by breaking of the top contact, we argue that the cause is the well-known mobility of molecules tethered to gold via a thiol linkage.     

Dynamics of magnetic domain walls under their own inertia

The motion of magnetic domain walls induced by spin-polarized current has considerable potential for use in magnetic memory and logic devices. Key to the success of these devices is the precise positioning of individual domain walls along magnetic nanowires, using current pulses. We show that domain walls move surprisingly long distances of several micrometers and relax over several tens of nanoseconds, under their own inertia, when the current stimulus is removed. We also show that the net distance traveled by the domain wall is exactly proportional to the current pulse length because of the lag derived from its acceleration at the onset of the pulse. Thus, independent of its inertia, a domain wall can be accurately positioned using properly timed current pulses.     

Observed flow compensation associated with the MOC at 26.5 degrees N in the Atlantic

The Atlantic meridional overturning circulation (MOC), which provides one-quarter of the global meridional heat transport, is composed of a number of separate flow components. How changes in the strength of each of those components may affect that of the others has been unclear because of a lack of adequate data. We continuously observed the MOC at 26.5 degrees N for 1 year using end-point measurements of density, bottom pressure, and ocean currents; cable measurements across the Straits of Florida; and wind stress. The different transport components largely compensate for each other, thus confirming the validity of our monitoring approach. The MOC varied over the period of observation by +/-5.7 x 10(6) cubic meters per second, with density-inferred and wind-driven transports contributing equally to it. We find evidence for depth-independent compensation for the wind-driven surface flow.     

The catalytic cross-coupling of unactivated arenes

The industrially important coupling of aromatic compounds has generally required differential prefunctionalization of the arene coupling partners with a halide and an electropositive group. Here we report that palladium, in conjunction with a copper oxidant, can catalyze the cross-coupling of N-acetylindoles and benzenes in high yield and high regioselectivity across a range of indoles without recourse to activating groups. These reactions are completely selective for arene cross-coupling, with no products arising from indole or benzene homo-coupling detected by spectroscopic analysis. This efficient reactivity should be useful in the design of other oxidative arene cross-couplings as well.