The structure of a novel insecticidal neurotoxin, omega-atracotoxin-HV1, from the venom of an Australian funnel web spider

A family of potent insecticidal toxins has recently been isolated from the venom of Australian funnel web spiders. Among these is the 37-residue peptide omega-atracotoxin-HV1 (omega-ACTX-HV1) from Hadronyche versuta. We have chemically synthesized and folded omega-ACTX-HV1, shown that it is neurotoxic, ascertained its disulphide bonding pattern, and determined its three-dimensional solution structure using NMR spectroscopy. The structure consists of a solvent-accessible beta-hairpin protruding from a disulphide-bonded globular core comprising four beta-turns. The three intramolecular disulphide bonds form a cystine knot motif similar to that seen in several other neurotoxic peptides. Despite limited sequence identity, omega-ACTX-HV1 displays significant structural homology with the omega-agatoxins and omega-conotoxins, both of which are vertebrate calcium channel antagonists; however, in contrast with these toxins, we show that omega-ACTX-HV1 inhibits insect, but not mammalian, voltage-gated calcium channel currents.

Analysis and implementation of a new constant acceleration subcycling algorithm

An algorithm for explicit integration of structural dynamics problems with multiple time steps is proposed that averages accelerations to obtain subcycle states at a nodal interface between regions integrated with different time steps. With integer time step ratios, the resulting subcycle updates at the interface sum to give the same effect as a central difference update over a major cycle. The algorithm is shown to have good accuracy, and stability properties in linear elastic analysis similar to those of constant velocity subcycling algorithms. The implementation of a generalised form of the algorithm with non-integer time step ratios is presented. (C) 1997 by John Wiley & Sons, Ltd.

The subcycled Newmark algorithm

The popular Newmark algorithm, used for implicit direct integration of structural dynamics, is extended by means of a nodal partition to permit use of different timesteps in different regions of a structural model. The algorithm developed has as a special case an explicit-explicit subcycling algorithm previously reported by Belytschko, Yen and Mullen. That algorithm has been shown, in the absence of damping or other energy dissipation, to exhibit instability over narrow timestep ranges that become narrower as the number of degrees of freedom increases, making them unlikely to be encountered in practice. The present algorithm avoids such instabilities in the case of a one to two timestep ratio (two subcycles), achieving unconditional stability in an exponential sense for a linear problem. However, with three or more subcycles, the trapezoidal rule exhibits stability that becomes conditional, falling towards that of the central difference method as the number of subcycles increases. Instabilities over narrow timestep ranges, that become narrower as the model size increases, also appear with three or more subcycles. However by moving the partition between timesteps one row of elements into the region suitable for integration with the larger timestep these the unstable timestep ranges become extremely narrow, even in simple systems with a few degrees of freedom. As well, accuracy is improved. Use of a version of the Newmark algorithm that dissipates high frequencies minimises or eliminates these narrow bands of instability. Viscous damping is also shown to remove these instabilities, at the expense of having more effect on the low frequency response.

The structure of versutoxin (delta-atracotoxin-Hv1) provides insights into the binding of site 3 neurotoxins to the voltage-gated sodium channel

Background: Versutoxin (delta-ACTX-Hv1) is the major component of the venom of the Australian Blue Mountains funnel web spider, Hadronyche versuta. delta-ACTX-Hv1 produces potentially fatal neurotoxic symptoms in primates by slowing the inactivation of voltage-gated sodium channels; delta-ACTX-Hv1 is therefore a useful tool for studying sodium channel function. We have determined the three-dimensional structure of delta ACTX-Hv1 as the first step towards understanding the molecular basis of its interaction with these channels. Results: The solution structure of delta-ACTX-Hv1, determined using NMR spectroscopy, comprises a core beta region containing a triple-stranded antiparallel beta sheet, a thumb-like extension protruding from the beta region and a C-terminal 3(10) helix that is appended to the beta domain by virtue of a disulphide bond. The beta region contains a cystine knot motif similar to that seen in other neurotoxic polypeptides. The structure shows homology with mu-agatoxin-l, a spider toxin that also modifies the inactivation kinetics of vertebrate voltage-gated sodium channels. More surprisingly, delta-ACTX-Hv1 shows both sequence and structural homology with gurmarin, a plant polypeptide. This similarity leads us to suggest that the sweet-taste suppression elicited by gurmarin may result from an interaction with one of the downstream ion channels involved in sweet-taste transduction. Conclusions: delta-ACTX-Hv1 shows no structural homology with either sea anemone or alpha-scorpion toxins, both of which also modify the inactivation kinetics of voltage-gated sodium channels by interacting with channel recognition site 3. However, we have shown that delta-ACTX-Hv1 contains charged residues that are topologically related to those implicated in the binding of sea anemone and alpha-scorpion toxins to mammalian voltage-gated sodium channels, suggesting similarities in their mode of interaction with these channels.

Calcium potassium tris(oxalato-O-1, O-2)-chromate(III) pentahydrate

The Cr-III atom in CaK[Cr(C2O4)(3)].5H(2)O, has a regular octahedral geometry with three oxalato groups completing the coordination, Both the calcium and potassium cations are coordinated to the O atom of the oxalate group.

Geometric and electronic information from the spectroscopy of six-coordinate copper(II) compounds

The ground and excited state geometry of the six-coordinate copper(II) ion is examined in detail using the CuF64- and Cu(H2O)(6)(2+) complexes as examples. A variety of spectroscopic techniques are used to illustrate the relations between the geometric and electronic properties of these complexes through the characterization of their potential energy surfaces.

Introduction

In 1691, eighteen years after its original publication, Samuel Pufendorf’s De officio hominis et civis appeared in English translation in London, bearing the title The Whole Duty of Man, According to the Law of Nature. This translation, by Andrew Tooke (1673–1732), professor of geometry at Gresham College, passed largely unaltered through two subsequent editions, in 1698 and 1705, before significant revision and augmentation in the fourth edition of 1716. Unchanged, this text was then reissued as the fifth and final edition of 1735, which is here republished for the first time since.1 Five editions, spanning almost half a century, bear testimony to the English appetite for Pufendorf’s ideas.

Electron beam current loss at the high-vacuum-high-pressure boundary in the environmental scanning electron microscope

A significant loss in electron probe current can occur before the electron beam enters the specimen chamber of an environmental scanning electron microscope (ESEM). This loss results from electron scattering in a gaseous jet formed inside and downstream (above) the pressure-limiting aperture (PLA), which separates the high-pressure and high-vacuum regions of the microscope. The electron beam loss above the PLA has been calculated for three different ESEMs, each with a different PLA geometry: an ElectroScan E3, a Philips XL30 ESEM, and a prototype instrument. The mass thickness of gas above the PLA in each case has been determined by Monte Carlo simulation of the gas density variation in the gas jet. It has been found that the PLA configurations used in the commercial instruments produce considerable loss in the electron probe current that dramatically degrades their performance at high chamber pressure and low accelerating voltage. These detrimental effects are minimized in the prototype instrument, which has an optimized thin-foil PLA design.

Analysis of Piezoelectric sensor to detect flexural waves

The electromechanical transfer characteristics of adhesively bonded piezoelectric sensors are investigated. By the use of dynamic piezoelectricity theory, Mindlin plate theory for flexural wave propagation, and a multiple integral transform method, the frequency-response functions of piezoelectric sensors with and without backing materials are developed and the pressure-voltage transduction functions of the sensors calculated. The corresponding simulation results show that the sensitivity of the sensors is not only dependent on the sensors' inherent features, such as piezoelectric properties and geometry, but also on local characteristics of the tested structures and the admittance and impedance of the attached electrical circuit. It is also demonstrated that the simplified rigid mass sensor model can be used to analyze successfully the sensitivity of the sensor at low frequencies, but that the dynamic piezoelectric continuum model has to be used for higher frequencies, especially around the resonance frequency of the coupled sensor-structure vibration system.

Facies architecture of the CRP-3 drillhole, Victoria Land Basin, Antarctica

The Cenozoic Victoria Land Basin (VLB) stratigraphic section penetrated by CRP-3 is mostly of Early Oligocene age. It contains an array of lithofacies comprising fine-grained mudrocks, interlaminated and interbedded mudrocks/sandstones, mud-rich and mud-poor sandstones, conglomerates and diametites that are together interpreted as the products of shallow marine to possibly non-marine environments of deposition, affected by the periodic advance and retreat of tidewater glaciers. This lithofacies assemblage can be readily rationalised using the facies scheme designed originally for CRP-2/2A, and published previously. The uppermost 330 metres below sea floor (mbsf) shows a cyclical arrangement of lithofacies also similar to that recognised throughout CRP-2/2A, and interpreted to reflect cyclical variations in relative sea-level driven by ice volume fluctuations ("Motif A"). Between 330 and 480 mbsf, a series of less clearly cyclical units, generally fining-upward but nonetheless incorporating a significant subset of the facies assemblage, has been identified and noted in the Initial Report as "Motif B. Below 480 mbsf, the section is arranged into a repetitive succession of fining-upward units, each of which comprises dolerite clast conglomerate at the base passing upward into relatively thick intervals of sandstones. The cycles present down 480 mbsf are defined as sequences, each interpreted to record cyclical variation of relative sea-level. The thickness distribution of sequences in CRP-3 provides some insights into the geological variables controlling sediment accumulation in the Early Oligocene section. The uppermost part of the section in CRP-3 comprises two or three thick, complete sequences that show a broadly symmetrical arrangement of lithofacies (similar to Sequences 9-11 in CRP-2/2A). This suggests a period of relatively rapid tectonic subsidence, which allowed preservation of the complete facies cycle. Below Sequence 3, however, is a considerable interval of thin, incomplete and erosionally truncated sequences (4-23), which incorporates both the remainder of Motif A sequences and all Motif B sequences recognised. The thinner and more truncated sequences suggest sediment accumulation under conditions of reduced accommodation, and given the lack of evidence for glacial conditions (see Powell et al., this volume) tends to argue for a period of reduced tectonic subsidence. The section below 480 mbsf consists of a series of fining-upward, conglomerate to sandstone intervals which cannot be readily interpreted in terms of relative sea-level change. A relatively mudrock-rich interval above the basal conglomerate/breccia (782-762 mbsf) may record initial flooding of the basin during early rift subsidence. The lithostratigraphy summarised above has been linked to seismic reflection data using depth conversion techniques (Henrys et al., this volume). The three uppermost reflectors ("o", "p" and "q") correlate to the package of thick sequences 1-3, and several deeper reflectors can also be correlated to sequence boundaries. The package of thick Sequences 1-3 shows a sheet-like cross-sectional geometry on seismic reflection lines, unlike the similar package recognised in CRP-2/2A.

Recent advances in processing and characterization of periodic mesoporous MCM-41 silicate molecular sieves

The discovery of periodic mesoporous MCM-41 and related molecular sieves has attracted significant attention from a fundamental as well as applied perspective. They possess well-defined cylindrical/hexagonal mesopores with a simple geometry, tailored pore size, and reproducible surface properties. Hence, there is an ever-growing scientific interest in the challenges posed by their processing and characterization and by the refinement of various sorption models. Further, MCM-41-based materials are currently under intense investigation with respect to their utility as adsorbents, catalysts, supports, ion-exchangers, and molecular hosts. In this article, we provide a critical review of the developments in these areas with particular emphasis on adsorption characteristics, progress in controlling the pore sizes, and a comparison of pore size distributions using traditional and newer models. The model proposed by the authors for adsorption isotherms and criticalities in capillary condensation and hysteresis is found to explain unusual adsorption behavior in these materials while providing a convenient characterization tool.

Solution techniques for transport problems involving steep concentration gradients: application to noncatalytic fluid solid reactions

Some efficient solution techniques for solving models of noncatalytic gas-solid and fluid-solid reactions are presented. These models include those with non-constant diffusivities for which the formulation reduces to that of a convection-diffusion problem. A singular perturbation problem results for such models in the presence of a large Thiele modulus, for which the classical numerical methods can present difficulties. For the convection-diffusion like case, the time-dependent partial differential equations are transformed by a semi-discrete Petrov-Galerkin finite element method into a system of ordinary differential equations of the initial-value type that can be readily solved. In the presence of a constant diffusivity, in slab geometry the convection-like terms are absent, and the combination of a fitted mesh finite difference method with a predictor-corrector method is used to solve the problem. Both the methods are found to converge, and general reaction rate forms can be treated. These methods are simple and highly efficient for arbitrary particle geometry and parameters, including a large Thiele modulus. (C) 2001 Elsevier Science Ltd. All rights reserved.

Mechanical effects on the skeleton: Are there clinical implications?

The basic morphology of the skeleton is determined genetically, but its final mass and architecture are modulated by adaptive mechanisms sensitive to mechanical factors. When subjected to loading, the ability of bones to resist fracture depends on their mass, material properties, geometry and tissue quality. The contribution of altered bone geometry to fracture risk is unappreciated by clinical assessment using absorptiometry because it fails to distinguish geometry and density. For example, for the same bone area and density, small increases in the diaphyseal radius effect a disproportionate influence on torsional strength of bone. Mechanical factors are clinically relevant because of their ability to influence growth, modeling and remodeling activities that can maximize, or maintain, the determinants of fracture resistance. Mechanical loads, greater than those habitually encountered by the skeleton, effect adaptations in cortical and cancellous bone, reduce the rate of bone turnover, and activate new bone formation on cortical and trabecular surfaces. In doing so, they increase bone strength by beneficial adaptations in the geometric dimensions and material properties of the tissue. There is no direct evidence to demonstrate anti-fracture efficacy for mechanical loading, but the geometric alterations engendered undoubtedly increase the structural properties of bone as an organ, increasing the resistance to fracture. Like all interventions, issues of safety also arise. Physical activities involving high strain rates, heavy lifting or impact loading may be detrimental to the joints, leading to osteoarthritis; may stimulate fatigue damage leading with some to stress fractures; or may interact pharmaceutical interventions to increase the rate of microdamage within cortical or trabecular bone.

Exploring through cover - the integrated interpretation of high resolution aeromagnetic, airborne electromagnetic and ground gravity data from the Grant's Patch area, Eastern Goldfields Province, Archaean Yigarn Craton Part B; Gravity inversion as a

The cost and risk associated with mineral exploration in Australia increases significantly as companies move into deeper regolith-covered terrain. The ability to map the bedrock and the depth of weathering within an area has the potential to decrease this risk and increase the effectiveness of exploration programs. This paper is the second in a trilogy concerning the Grant's Patch area of the Eastern Goldfields. The recent development of the VPmg potential field inversion program in conjunction with the acquisition of high-resolution gravity data over an area with extensive drilling provided an opportunity to evaluate three-dimensional gravity inversion as a bedrock and regolith mapping tool. An apparent density model of the study area was constructed, with the ground represented as adjoining 200 m by 200 m vertical rectangular prisms. During inversion VPmg incrementally adjusted the density of each prism until the free-air gravity response of the model replicated the observed data. For the Grant's Patch study area, this image of the apparent density values proved easier to interpret than the Bouguer gravity image. A regolith layer was introduced into the model and realistic fresh-rock densities assigned to each basement prism according to its interpreted lithology. With the basement and regolith densities fixed, the VPmg inversion algorithm adjusted the depth to fresh basement until the misfit between the calculated and observed gravity response was minimised. The resulting geometry of the bedrock/regolith contact largely replicated the base of weathering indicated by drilling with predicted depth of weathering values from gravity inversion typically within 15% of those logged during RAB and RC drilling.