Grid-based methods for chemistry simulations on a quantum computer.

First-quantized, grid-based methods for chemistry modeling are a natural and elegant fit for quantum computers. However, it is infeasible to use today's quantum prototypes to explore the power of this approach because it requires a substantial number of near-perfect qubits. Here, we use exactly emulated quantum computers with up to 36 qubits to execute deep yet resource-frugal algorithms that model 2D and 3D atoms with single and paired particles. A range of tasks is explored, from ground state preparation and energy estimation to the dynamics of scattering and ionization; we evaluate various methods within the split-operator QFT (SO-QFT) Hamiltonian simulation paradigm, including protocols previously described in theoretical papers and our own techniques. While we identify certain restrictions and caveats, generally, the grid-based method is found to perform very well; our results are consistent with the view that first-quantized paradigms will be dominant from the early fault-tolerant quantum computing era onward.

Continent-wide declines in shallow reef life over a decade of ocean warming.

Human society is dependent on nature1,2, but whether our ecological foundations are at risk remains unknown in the absence of systematic monitoring of species' populations3. Knowledge of species fluctuations is particularly inadequate in the marine realm4. Here we assess the population trends of 1,057 common shallow reef species from multiple phyla at 1,636 sites around Australia over the past decade. Most populations decreased over this period, including many tropical fishes, temperate invertebrates (particularly echinoderms) and southwestern Australian macroalgae, whereas coral populations remained relatively stable. Population declines typically followed heatwave years, when local water temperatures were more than 0.5 °C above temperatures in 2008. Following heatwaves5,6, species abundances generally tended to decline near warm range edges, and increase near cool range edges. More than 30% of shallow invertebrate species in cool latitudes exhibited high extinction risk, with rapidly declining populations trapped by deep ocean barriers, preventing poleward retreat as temperatures rise. Greater conservation effort is needed to safeguard temperate marine ecosystems, which are disproportionately threatened and include species with deep evolutionary roots. Fundamental among such efforts, and broader societal needs to efficiently adapt to interacting anthropogenic and natural pressures, is greatly expanded monitoring of species' population trends7,8.

Diverse land uses and high coastal urbanisation do not always result in harmful environmental pollutants in fisheries species.

Human activities in coastal catchments can cause the accumulation of pollutants in seafood. We quantified the concentration of heavy metals, pesticides and PFASs in the flesh of the fisheries species yellowfin bream Acanthopagrus australis (n = 57) and mud crab Scylla serrata (n = 65) from 13 estuaries in southeast Queensland, Australia; a region with a variety of human land uses. Pollutants in yellowfin bream were best explained by the extent of intensive uses in the catchment. Pollutants in mud crabs were best explained by the extent of irrigated agriculture and water bodies. No samples contained detectable levels of pesticides, and only six samples contained low levels of PFASs. Metals were common in fish and crab flesh, but only mercury in yellowfin bream from the Mooloolah River breached Australian food safety standards. High pollutant presence and concentration is not the norm in seafood collected during routine surveys, even in estuaries with highly modified catchments.

QuEST and High Performance Simulation of Quantum Computers.

We introduce QuEST, the Quantum Exact Simulation Toolkit, and compare it to ProjectQ, qHipster and a recent distributed implementation of Quantum++. QuEST is the first open source, hybrid multithreaded and distributed, GPU accelerated simulator of universal quantum circuits. Embodied as a C library, it is designed so that a user's code can be deployed seamlessly to any platform from a laptop to a supercomputer. QuEST is capable of simulating generic quantum circuits of general one and two-qubit gates and multi-qubit controlled gates, on pure and mixed states, represented as state-vectors and density matrices, and under the presence of decoherence. Using the ARCUS and ARCHER supercomputers, we benchmark QuEST's simulation of random circuits of up to 38 qubits, distributed over up to 2048 compute nodes, each with up to 24 cores. We directly compare QuEST's performance to ProjectQ's on single machines, and discuss the differences in distribution strategies of QuEST, qHipster and Quantum++. QuEST shows excellent scaling, both strong and weak, on multicore and distributed architectures.

Muscle damage produced by isometric contractions in human elbow flexors.

Isometric exercise is often prescribed during rehabilitation from injury to maintain muscle condition and prevent disuse atrophy. However, such exercise can lead to muscle soreness and damage. Here we investigate which parameters of isometric contractions are responsible for the damage. Bouts of 30 repetitions of maximum voluntary contractions of elbow flexors in 38 subjects were carried out and peak force, soreness, and tenderness were measured before the exercise, immediately afterwards, at 2 h, and at 24 h postexercise. When one arm was held near the optimum angle for force generation (90°), the force it produced was greater by 28% than by the other arm held at a longer length (155°). However, despite the smaller contraction forces of the muscle held at the longer length, after the exercise it exhibited a greater fall in force that persisted out to 24 h (20% fall) and more delayed soreness than the muscle exercised at 90° (7% fall at 24 h). The result indicates a length dependence of the damage process for isometric contractions at maximum effort. In four additional experiments, evidence was provided that the damage occurred during the plateau of the contraction and not the rising or relaxation phases. The damage had a prompt onset and was cumulative, continuing for the duration of the contraction. We interpret our findings in terms of the nonuniform lengthening of sarcomeres during the plateau of the contractions and conclude that muscle damage from isometric exercise is minimized if carried out at lengths below the optimum, using half-maximum or smaller contractions. NEW & NOTEWORTHY Isometric exercise, where muscle contracts while the limb is held fixed, is often possible for individuals rehabilitating from injury and can help maintain muscle condition. Such exercise has been reported to cause some muscle damage and soreness. We confirm this and show that to minimize damage, exercising muscles should be held at shorter than the optimum length for force and carried out at half-maximum effort or less.

Production of monodisperse epigallocatechin gallate (EGCG) microparticles by spray drying for high antioxidant activity retention.

Epigallocatechin gallate (EGCG) originated from green tea is well-known for its pharmaceutical potential and antiproliferating effect on carcinoma cells. For drug delivery, EGCG in a micro-/nanoparticle form is desirable for their optimized chemopreventive effect. In this study, first time reports that EGCG microparticles produced by low temperature spray drying can maintain high antioxidant activity. A monodisperse droplet generation system was used to realize the production of EGCG microparticles. EGCG microparticles were obtained with narrow size distribution and diameter of 30.24 ± 1.88 µM and 43.39 ± 0.69 µM for pure EGCG and lactose-added EGCG, respectively. The EC50 value (the amount of EGCG necessary to scavenge 50% of free radical in the medium) of spray dried pure EGCG particles obtained from different temperature is in the range of 3.029-3.075 µM compared to untreated EGCG with EC50 value of 3.028 µM. Varying the drying temperatures from 70°C and 130°C showed little detrimental effect on EGCG antioxidant activity. NMR spectrum demonstrated the EGCG did not undergo chemical structural change after spray drying. The major protective mechanism was considered to be: (1) the use of low temperature and (2) the heat loss from water evaporation that kept the particle temperature at low level. With further drier optimization, this monodisperse spray drying technique can be used as an efficient and economic approach to produce EGCG micro-/nanoparticles.

Gramicidin channels are internally gated.

Gramicidin channels are archetypal molecular subjects for solid-state NMR studies and investigations of single-channel or cation conductance. Until now, the transitions between on and off conductance states have been thought, based on multichannel studies, to represent monomer <--> dimer reactions. Here we use a single-molecule deposition method (vesicle fusion to a planar bilayer) to show that gramicidin dimer channels do not normally dissociate when conductance terminates. Furthermore, the observation of two 13C peaks in solid-state NMR indicates very stable dichotomous conformations for both the first and second peptide bonds in the monomers, and a two-dimensional chemical exchange spectrum with a 12-s mixing time demonstrates that the Val1 carbonyl conformations exchange slowly, with lifetimes of several seconds. It is proposed that gramicidin channels are gated by small conformational changes in the channel near the permeation pathway. These studies demonstrate how regulation of conformations governing closed <--> open transitions may be achieved and studied at the molecular level.