Baggemcfadden2705

For it-TDDFT, we confirm that within the all-electron NAO formalism, it-TDDFT can successfully converge systems that are difficult to converge in the standard self-consistent field method. We finally benchmark our implementation for systems up to ∼500 atoms. The implementation exhibits almost linear weak and strong scaling behavior.Recent machine learning models for bandgap prediction that explicitly encode the structure information to the model feature set significantly improve the model accuracy compared to both traditional machine learning and non-graph-based deep learning methods. The ongoing rapid growth of open-access bandgap databases can benefit such model construction not only by expanding their domain of applicability but also by requiring constant updating of the model. Here, we build a new state-of-the-art multi-fidelity graph network model for bandgap prediction of crystalline compounds from a large bandgap database of experimental and density functional theory (DFT) computed bandgaps with over 806 600 entries (1500 experimental, 775 700 low-fidelity DFT, and 29 400 high-fidelity DFT). The model predicts bandgaps with a 0.23 eV mean absolute error in cross validation for high-fidelity data, and including the mixed data from all different fidelities improves the prediction of the high-fidelity data. The prediction error is smaller for high-symmetry crystals than for low symmetry crystals. Our data are published through a new cloud-based computing environment, called the "Foundry," which supports easy creation and revision of standardized data structures and will enable cloud accessible containerized models, allowing for continuous model development and data accumulation in the future.We study experimentally and theoretically the dynamics of two-dimensional self-assembled binary clusters of paramagnetic colloids of two different sizes and magnetic susceptibilities under a time-varying magnetic field. Due to the continuous energy input by the rotating field, these clusters are at a state of dissipative nonequilibrium. Dissipative viscoelastic shear waves traveling around their interface enable the rotation of isotropic binary clusters. The angular velocity of a binary cluster is much slower than that of the magnetic field; it increases with the concentration of big particles, and it saturates at a concentration threshold. We generalize an earlier theoretical model to successfully account for the observed effect of cluster composition on cluster rotation. We also investigate the evolution of the internal distribution of the two particle types, reminiscent of segregation in a drop of two immiscible liquids, and the effect of this internal structure on rotation dynamics. The binary clusters exhibit short-range order, which rapidly vanishes at a larger scale, consistent with the clusters' viscoelastic liquid behavior.SCF-type E3 ubiquitin ligases provide specificity to numerous selective protein degradation events in plants, including those that enable survival under environmental stress. SCF complexes use F-box (FBX) proteins as interchangeable substrate adaptors to recruit protein targets for ubiquitylation. FBX proteins almost universally have structure with two domains A conserved N-terminal F-box domain interacts with a SKP protein and connects the FBX protein to the core SCF complex, while a C-terminal domain interacts with the protein target and facilitates recruitment. The F-BOX STRESS INDUCED (FBS) subfamily of plant FBX proteins has an atypical structure, however, with a centrally located F-box domain and additional conserved regions at both the N- and C-termini. FBS proteins have been linked to environmental stress networks, but no ubiquitylation target(s) or biological function has been established for this subfamily. We have identified two WD40 repeat-like proteins in Arabidopsis that are highly conserved in plants and interact with FBS proteins, which we have named FBS INTERACTING PROTEINs (FBIPs). FBIPs interact exclusively with the N-terminus of FBS proteins, and this interaction occurs in the nucleus. FBS1 destabilizes FBIP1, consistent with FBIPs being ubiquitylation targets SCFFBS1 complexes. This work indicates that FBS proteins may function in stress-responsive nuclear events, and it identifies two WD40 repeat-like proteins as new tools with which to probe how an atypical SCF complex, SCFFBS, functions via FBX protein N-terminal interaction events.While there are many high profile Opuntioid cactus species invading rangeland environments in Australia, Cereus uruguayanus Ritt. ESI09 ex Kiesl. has also naturalised and formed large and dense infestations at several locations. With no herbicides registered for control of C. uruguayanus in Australia, the primary aim of this study was to identify effective herbicides to control it using a range of techniques. This involved a large screening trial of twelve herbicides and four techniques, followed by a rate refinement trial for cut stump applications and another to test residual herbicides. Despite most treatments (except monosodium methylarsonate (MSMA)) taking a long time to kill plants, at least one effective herbicide was identified for basal bark (triclopyr/picloram), cut stump (aminopyralid/metsulfuron-methyl, glyphosate, metsulfuron-methyl, triclopyr/picloram, triclopyr/picloram/aminopyralid), stem injection (glyphosate, MSMA, triclopyr/picloram/aminopyralid) and foliar applications (aminopyralid/metsulfuron-methyl, MSMA, triclopyr, triclopyr/picloram/aminopyralid) due to their ability to kill both small and large plants. Ground application of residual herbicides was less conclusive with neither hexazinone nor tebuthiuron causing adequate mortality at the rates applied. This study has identified effective herbicides for the control of C. uruguayanus using several techniques, but further research is needed to refine herbicide rates and develop integrated management strategies for a range of situations and infestation sizes and densities.The synthesis of the benzylisoquinoline alkaloids, sanguinarine and berberine, was monitored in Argemone mexicana L. (Papaveracea) throughout the early stages of its hypocotyl and seedling development. Sanguinarine was detected in the cotyledons right after hypocotyl emergence, and it increased continuously until the apical hook unbent, prior to the cotyledonary leaves unfolding, when it abruptly fell. In the cotyledonary leaves, it also remained at low levels. Throughout development, berberine accumulation required the formation of cotyledonary leaves, whereas it was quickly detected in the hypocotyl from the time it emerged. Interestingly, the alkaloids detected in the cotyledons could have been imported from hypocotyls, because no transcriptional activity was detected in there. However, after turning into cotyledonary leaves, important levels of gene expression were noted. Taken together, these results suggest that the patterns of alkaloid tissue distribution are established from very early development, and might require transport systems.Ageratina pichinchensis (Asteraceae) has been used for a long time in traditional Mexican medicine for treating different skin conditions and injuries. This review aimed to provide an up-to-date view regarding the traditional uses, chemical composition, and pharmacological properties (in vitro, in vivo, and clinical trials) that have been achieved using crude extracts, fractions, or pure compounds. Moreover, for a critical evaluation of the published literature, key databases (Pubmed, Science Direct, and SciFinder, among others) were systematically searched using keywords to retrieve relevant publications on this plant. Studies that reported on crude extracts, fractions, or isolated pure compounds of A. pichinchensis have found a varied range of biological effects, including antibacterial, curative, antiulcer, antifungal, and anti-inflammatory activities. Phytochemical analyses of different parts of A. pichinchensis revealed 47 compounds belonging to chromenes, furans, glycosylated flavonoids, terpenoids, and essential oils. Furthermore, biotechnological studies of A. pichinchensis such as callus and cell suspension cultures have provided information for future research perspectives to improve the production of valuable bioactive compounds.The present investigation was executed with an aim to evaluate the role of exogenous selenium (Se) and boron (B) in mitigating different levels of salt stress by enhancing the reactive oxygen species (ROS) scavenging, antioxidant defense and glyoxalase systems in soybean. Plants were treated with 0, 150, 300 and 450 mM NaCl at 20 days after sowing (DAS). Foliar application of Se (50 µM Na2SeO4) and B (1 mM H3BO3) was accomplished individually and in combined (Se+B) at three-day intervals, at 16, 20, 24 and 28 DAS under non-saline and saline conditions. Salt stress adversely affected the growth parameters. In salt-treated plants, proline content and oxidative stress indicators such as malondialdehyde (MDA) content and hydrogen peroxide (H2O2) content were increased with the increment of salt concentration but the relative water content decreased. Due to salt stress catalase (CAT), monodehydroascorbate reductase (MDHAR), dehydroascorbate reductase (DHAR), glyoxalase I (Gly I) and glyoxalase II (Gly II) activity decreased. However, the activity of ascorbate peroxidase (APX), glutathione reductase (GR), glutathione peroxidase (GPX), glutathione S-transferase (GST) and peroxidase (POD) increased under salt stress. On the contrary, supplementation of Se, B and Se+B enhanced the activities of APX, MDHAR, DHAR, GR, CAT, GPX, GST, POD, Gly I and Gly II which consequently diminished the H2O2 content and MDA content under salt stress, and also improved the growth parameters. The results reflected that exogenous Se, B and Se+B enhanced the enzymatic activity of the antioxidant defense system as well as the glyoxalase systems under different levels of salt stress, ultimately alleviated the salt-induced oxidative stress, among them Se+B was more effective than a single treatment.In this study, we evaluated the leaf antioxidative responses of three wheat varieties (Srpanjka, Divana, and Simonida) treated with two different forms of zinc (Zn), Zn-sulfate and Zn-EDTA, in concentrations commonly used in agronomic biofortification. Zn concentration was significantly higher in the flag leaves of all three wheat varieties treated with Zn-EDTA compared to control and leaves treated with Zn-sulfate. Both forms of Zn increased malondialdehyde level and total phenolics content in varieties Srpanjka and Divana. Total glutathione content was not affected after the Zn treatment. Zn-sulfate increased the activities of glutathione reductase (GR) and guaiacol peroxidase (GPOD) in both Srpanjka and Divana, while glutathione S-transferase (GST) was only induced in var. Srpanjka. Chelate form of Zn increased the activities of GST and GPOD in both Simonida and Divana. Catalase activity was shown to be less sensitive to Zn treatment and was only induced in var. Srpanjka treated with Zn-EDTA where GPOD activity was not induced. Concentrations of Zn used for agronomic biofortification can induce oxidative stress in wheat leaves. The antioxidative status of wheat leaves could be a good indicator of Zn tolerance, whereas wheat genotype and chemical form of Zn are the most critical factors influencing Zn toxicity.