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Multipole-based distance-dependent screening of Coulomb integrals
Get PDFWe derive a new estimate for two-electron repulsion integrals (ERIs), when evaluated within a local atomic basis set. It is based on the multipole expansion and provides a rigorous upper bound of an ERI for well-separated charge distributions. The scheme is generally applicable in any formalism that uses ERIs. We employ it here to screen for potentially negligible contributions in the calculation of the Fock exchange matrix. Using Gaussian basis functions, we show that the estimate allows us to accelerate the construction of the exchange matrix by up to a factor of two without introducing further approximations.journal articl
Biotic predictors with phenological information improve range estimates for migrating monarch butterflies in Mexico
Get PDFAlthough long-standing theory suggests that biotic variables are only relevant at local scales for explaining the patterns of species' distributions, recent studies have demonstrated improvements to species distribution models (SDMs) by incorporating predictor variables informed by biotic interactions. However, some key methodological questions remain, such as which kinds of interactions are permitted to include in these models, how to incorporate the effects of multiple interacting species, and how to account for interactions that may have a temporal dependence. We addressed these questions in an effort to model the distribution of the monarch butterfly Danaus plexippus during its fall migration (September-November) through Mexico, a region with new monitoring data and uncertain range limits even for this well-studied insect. We estimated species richness of selected nectar plants (Asclepias spp.) and roosting trees (various highland species) for use as biotic variables in our models. To account for flowering phenology, we additionally estimated nectar plant richness of flowering species per month. We evaluated three types of models: climatic variables only (abiotic), plant richness estimates only (biotic) and combined (abiotic and biotic). We selected models with AICc and additionally determined if they performed better than random on spatially withheld data. We found that the combined models accounting for phenology performed best for all three months, and better than random for discriminatory ability but not omission rate. These combined models also produced the most ecologically realistic spatial patterns, but the modeled response for nectar plant richness matched ecological predictions for November only. These results represent the first model-based monarch distributional estimates for the Mexican migration route and should provide foundations for future conservation work. More generally, the study demonstrates the potential benefits of using SDM-derived richness estimates and phenological information for biotic factors affecting species distributions.journal articl
The oral gland, a new exocrine organ of termites
Get PDFTermites have a rich set of exocrine glands. These glands are located all over the body, appearing in the head, thorax, legs and abdomen. Here, we describe the oral gland, a new gland formed by no more than a few tens of Class I secretory cells. The gland is divided into two secretory regions located just behind the mouth, on the dorsal and ventral side of the pharynx, respectively. The dominant secretory organelle is a smooth endoplasmic reticulum. Secretion release is under direct control of axons located within basal invaginations of the secretory cells. The secretion is released through a modified porous cuticle located at the mouth opening. We confirmed the presence of the oral gland in workers and soldiers of several wood- and soil-feeding species of Rhinotermitidae and Termitidae, suggesting a broader distribution of the oral gland among termites. The oral gland is the smallest exocrine gland described in termites so far. We hypothesise that the oily secretion can either ease the passage of food or serve as a primer pheromone.journal articl
Engineering Green-to-Blue Emitting CsPbBr3 Quantum-Dot Films with Efficient Ligand Passivation
Get PDFA series of challenging issues such as field-driven spectral drift for the CsPbClxBr3–x system and mixed phases in quasi-two-dimensional structures still exist when devising blue-emitting perovskites. In this Letter, the CsPbBr3 quantum-dot (QD) system is proposed to overcome these challenges. However, to date, the CsPbBr3 QD films with tunable colors from green to blue still cannot be achieved using existing methods. Herein, a simple one-step spin-coating route incorporated with efficient ligand passivation is developed to realize this goal. The size restriction of CsPbBr3 QDs is enabled by a diammonium ligand, propane-1,3-diammonium bromide (PDAB). A mixed-ligand system of phenethylammonium bromide (PEAB) with PDAB is further explored to enhance their optical performance. The CsPbBr3 QDs experience a second growth process upon controlled air exposure, which is utilized to realize their size control and emission wavelength tunability. The CsPbBr3 QD-based devices exhibit no spectral drift in electroluminescence under voltage bias.journal articl
Direct Catalytic Asymmetric Synthesis of Oxindole-Derived δ-Hydroxy-β-ketoesters by Aldol Reactions
Get PDFDirect asymmetric synthesis of δ-hydroxy-β-ketoesters was accomplished via regio- and enantioselective aldol reactions of β-ketoesters with isatins catalyzed by cinchona alkaloid thiourea derivatives. The C–C bond formation of the reactions occurred only at the γ-position of the β-ketoesters. Reaction progress monitoring and product stability analyses under the conditions that included the catalyst indicated that the γ-position reaction products were formed kinetically. Various δ-hydroxy-β-ketoesters bearing 3-alkyl-3-hydroxyoxindole cores relevant to the development of bioactive molecules were synthesized.journal articl
Identification of emergent constraints and hidden order in frustrated magnets using tensorial kernel methods of machine learning
No full textjournal articl
Inhibitory Control Deficits Associated with Upregulation of CB1R in the HIV-1 Tat Transgenic Mouse Model of Hand
Get PDFIn the era of combined antiretroviral therapy, HIV-1 infected individuals are living longer lives; however, longevity is met with an increasing number of HIV-1 associated neurocognitive disorders (HAND) diagnoses. The transactivator of transcription (Tat) is known to mediate the neurotoxic effects in HAND by acting directly on neurons and also indirectly via its actions on glia. The Go/No-Go (GNG) task was used to examine HAND in the Tat transgenic mouse model. The GNG task involves subjects discriminating between two stimuli sets in order to determine whether or not to inhibit a previously trained response. Data reveal inhibitory control deficits in female Tat(+) mice (p = .048) and an upregulation of cannabinoid type 1 receptors (CB1R) in the infralimbic (IL) cortex in the same female Tat(+) group (p < .05). A significant negative correlation was noted between inhibitory control and IL CB1R expression (r = -.543, p = .045), with CB1R expression predicting 30% of the variance of inhibitory control (R(2) = .295, p = .045). Furthermore, there was a significant increase in spontaneous excitatory postsynaptic current (sEPSC) frequencies in Tat(+) compared to Tat(-) mice (p = .008, across sexes). The increase in sEPSC frequency was significantly attenuated by bath application of PF3845, a fatty acid amide hydrolase (FAAH) enzyme inhibitor (p < .001). Overall, the GNG task is a viable measure to assess inhibitory control deficits in Tat transgenic mice and results suggest a potential therapeutic treatment for the observed deficits with drugs which modulate endocannabinoid enzyme activity. Graphical Abstract Results of the Go/No-Go operant conditioning task reveal inhibitory control deficits in female transgenic Tat(+) mice without significantly affecting males. The demonstrated inhibitory control deficits appear to be associated with an upregulation of cannabinoid type 1 receptors (CB1R) in the infralimbic (IL) cortex in the same female Tat(+) group.journal articl
Presynaptic Black Box Opened by Pioneers at Biophysics Department in University College London
Get PDFThe mechanism of chemical synaptic transmission was elucidated at the frog neuromuscular junction (NMJ) and at the squid giant synapse by Katz, Miledi and other researchers. Later progress in molecular biology revealed numerous types of proteins in mammalian central synapses. To establish molecular-functional correlation in synaptic transmission, it now seems essential to re-address the fundamental mechanisms at mammalian central synapses. Using patch-clamp whole-cell recording at the calyx of Held in slices of rodent brainstem, we have identified quantal EPSCs and reproduced the quantal analysis established at the NMJ. Intra-terminal whole-cell loading of the neurotransmitter, glutamate, revealed that vesicular transmitter content is an important determinant of quantal size and its variation. Regarding the Ca(2+)-dependence of transmitter release, the average coupling distance between Ca(2+) entry sites and exocytic vesicles was estimated as tens of nanometers and was found to undergo developmental tightening at the calyx of Held. Numerical simulations suggested that this distance can determine the synaptic delay, synchronicity of vesicular transmitter release, and release probability. The super-linear input (presynaptic)-output (postsynaptic) relationship of neurotransmission is an important physiological feature discovered at squid giant synapses. However, at the calyx of Held, unlike at the squid synapse, the input-output relationship had a wide safety margin, protecting transmitter release from a diminishment of presynaptic action potentials. As in the NMJ, Ca(2+) remaining in the cytosol after action potential facilitates subsequent release. As a downstream mechanism of this residual Ca(2+), a Ca(2+)-induced Ca(2+) channel activation via high-affinity Ca(2+) binding proteins was discovered at mammalian central synapses.journal articl
Widespread FUS mislocalization is a molecular hallmark of amyotrophic lateral sclerosis
Get PDFMutations causing amyotrophic lateral sclerosis (ALS) clearly implicate ubiquitously expressed and predominantly nuclear RNA binding proteins, which form pathological cytoplasmic inclusions in this context. However, the possibility that wild-type RNA binding proteins mislocalize without necessarily becoming constituents of cytoplasmic inclusions themselves remains relatively unexplored. We hypothesized that nuclear-to-cytoplasmic mislocalization of the RNA binding protein fused in sarcoma (FUS), in an unaggregated state, may occur more widely in ALS than previously recognized. To address this hypothesis, we analysed motor neurons from a human ALS induced-pluripotent stem cell model caused by the VCP mutation. Additionally, we examined mouse transgenic models and post-mortem tissue from human sporadic ALS cases. We report nuclear-to-cytoplasmic mislocalization of FUS in both VCP-mutation related ALS and, crucially, in sporadic ALS spinal cord tissue from multiple cases. Furthermore, we provide evidence that FUS protein binds to an aberrantly retained intron within the SFPQ transcript, which is exported from the nucleus into the cytoplasm. Collectively, these data support a model for ALS pathogenesis whereby aberrant intron retention in SFPQ transcripts contributes to FUS mislocalization through their direct interaction and nuclear export. In summary, we report widespread mislocalization of the FUS protein in ALS and propose a putative underlying mechanism for this process.journal articl