Does Basis Set Superposition Error Significantly Affect Post-CCSD(T) Corrections?

We have investigated the title question for both a subset of the W4-11 total atomization energies benchmark, and for the A24x8 noncovalent interactions benchmark. Overall, counterpoise corrections to post-CCSD(T) contributions are about two orders of magnitude less important than those to the CCSD(T) interaction energy. Counterpoise corrections for connected quadruple substitutions (Q) are negligible, and or especially so.

Complement-mediated hemolytic uremic syndrome associated with postpartum hemorrhage: case series and systematic review of individual participant data.

Background: Postpartum hemorrhage is considered a risk factor for pregnancy-associated complement-mediated hemolytic uremic syndrome (CM-HUS; previously known as atypical hemolytic uremic syndrome) but has not been systematically studied.

Objectives: To systematically examine the role of postpartum hemorrhage in precipitating CM-HUS and to describe the characteristics of postpartum hemorrhage-associated CM-HUS, its prognosis and recommended management.

Methods: A systematic review of individual participant data from case series and reports in addition to a case series from our institution.

Modeling cancer-microbiome interactions in vitro: A guide to co-culture platforms.

The biology of cancer is characterized by an intricate interplay of cells originating not only from the tumor mass, but also its surrounding environment. Different microbial species have been suggested to be enriched in tumors and the impacts of these on tumor phenotypes is subject to intensive investigation. For these efforts, model systems that accurately reflect human-microbe interactions are rapidly gaining importance.

Molten Metal Synthesis of Nanographenes.

This manuscript describes a simple and effective method to cyclodehydrogenate arenes using liquid alkali metals. Direct reaction between molten potassium and arenes forms 6-membered rings and zigzag edged structures within polyarenes. The approach is extended to integration of pyridinic nitrogen and 5-membered rings to arene structures and synthesis of larger, open-shell nanographenes.

Comparing cooperative geometric puzzle solving in ants versus humans.

Biological ensembles use collective intelligence to tackle challenges together, but suboptimal coordination can undermine the effectiveness of group cognition. Testing whether collective cognition exceeds that of the individual is often impractical since different organizational scales tend to face disjoint problems. One exception is the problem of navigating large loads through complex environments and toward a given target.

RORc expressing immune cells negatively regulate tertiary lymphoid structure formation and support their pro-tumorigenic functions.

Background And Aims: RORc-expressing immune cells play important roles in inflammation, autoimmune disease and cancer. They are required for lymphoid organogenesis and have been implicated in tertiary lymphoid structure (TLS) formation. TLSs are formed in many cancer types and have been correlated with better prognosis and response to immunotherapy.

Structural determinants of co-translational protein complex assembly.

Protein assembly into functional complexes is critical to life's processes. While complex assembly is classically described as occurring between fully synthesized proteins, recent work showed that co-translational assembly is prevalent in human cells. However, the biological basis for the existence of this process and the identity of protein pairs that assemble co-translationally remain unknown.

Talin1 dysfunction is genetically linked to systemic capillary leak syndrome.

Systemic capillary leak syndrome (SCLS) is a rare life-threatening disorder due to profound vascular leak. The trigger and the cause of the disease are currently unknown and there is no specific treatment. Here, we identified a rare heterozygous splice-site variant in the TLN1 gene in a familial SCLS case, suggestive of autosomal dominant inheritance with incomplete penetrance.

A cellulose synthase-like protein governs the biosynthesis of alkaloids.

Decades of research on the infamous antinutritional steroidal glycoalkaloids (SGAs) in Solanaceae plants have provided deep insights into their metabolism and roles. However, engineering SGAs in heterologous hosts has remained a challenge. We discovered that a protein evolved from the machinery involved in building plant cell walls is the crucial link in the biosynthesis of SGAs.

A proteome-wide yeast degron collection for the dynamic study of protein function.

Genome-wide collections of yeast strains, known as libraries, revolutionized the way systematic studies are carried out. Specifically, libraries that involve a cellular perturbation, such as the deletion collection, have facilitated key biological discoveries. However, short-term rewiring and long-term accumulation of suppressor mutations often obscure the functional consequences of such perturbations.

Covalent Proximity Inducers.

Molecules that are able to induce proximity between two proteins are finding ever increasing applications in chemical biology and drug discovery. The ability to introduce an electrophile and make such proximity inducers covalent can offer improved properties such as selectivity, potency, duration of action, and reduced molecular size. This concept has been heavily explored in the context of targeted degradation in particular for bivalent molecules, but recently, additional applications are reported in other contexts, as well as for monovalent molecular glues.

Perturbative ensemble density functional theory applied to charge transfer excitations.

Charge transfer excitation energies are known to be challenging for standard time-dependent (TD) density functional theory (DFT) calculations. Perturbative ensemble DFT (pEDFT) was suggested as an easy-to-implelemt, low-cost alternative to TDDFT, because it is an in principle exact theory for calculating excitation energies that produces useful valence excitation energies. Here, we examine analytically and numerically (based on the benzene-tetracyanoethylene complex) how well pEDFT performs in the charge transfer limit.

Conjugates of amiridine and salicylic derivatives as promising multifunctional CNS agents for potential treatment of Alzheimer's disease.

New conjugates of amiridine and salicylic derivatives (salicylamide, salicylimine, and salicylamine) with different lengths of alkylene spacers were designed, synthesized, and evaluated as potential multifunctional central nervous system therapeutic agents for Alzheimer's disease (AD). Conjugates demonstrated high acetylcholinesterase (AChE) and butyrylcholinesterase (BChE) inhibition (IC: AChE, 0.265-4.

Homeostatic synaptic normalization optimizes learning in network models of neural population codes.

Studying and understanding the code of large neural populations hinge on accurate statistical models of population activity. A novel class of models, based on learning to weigh sparse nonlinear Random Projections (RP) of the population, has demonstrated high accuracy, efficiency, and scalability. Importantly, these RP models have a clear and biologically plausible implementation as shallow neural networks.

Examining the NEUROG2-lineage and associated-gene expression in human cortical organoids.

Proneural genes are conserved drivers of neurogenesis across the animal kingdom. How their functions have adapted to guide human-specific neurodevelopmental features is poorly understood. Here, we mined transcriptomic data from human fetal cortices and generated from human embryonic stem cell (hESC)-derived cortical organoids (COs) to show that NEUROG1 and NEUROG2 are most highly expressed in basal neural progenitor cells, with pseudotime trajectory analyses indicating that NEUROG1-derived lineages predominate early and NEUROG2 lineages later.

Dust storm-driven dispersal of potential pathogens and antibiotic resistance genes in the Eastern Mediterranean.

The atmosphere hosts a microbiome that connects distant ecosystems yet remains relatively unexplored. In this study, we tested the hypothesis that dust storms enhance the spread of pathogenic microorganisms and whether these microorganisms carry antibiotic resistance and virulence-related genes in the Eastern Mediterranean. We collected air samples during a seasonal transition period, capturing data from 13 dusty days originating from Middle Eastern sources, including the Saharan Desert, Iraq, Iran, and Saudi Arabia, and 32 clear days, with temperatures ranging from 16.

Squamous cell carcinoma arising in chronically damaged skin (Marjolin's Ulcer): still an unmet need in the era of immunotherapy.

Background: Cutaneous squamous cell carcinoma (cSCC) is characterized by a high tumor mutational burden due to solar damage and a favorable response to anti-PD-1 immunotherapy. Yet, we encounter tumors arising in areas with minimal sun exposure, such as cSCC that develops in chronically inflamed skin, also known as Marjolin's Ulcer (MU). The response of MU-SCC to immunotherapy remains unknown.

Topological Defect Formation in Slow Three-Dimensional Fracture.

Cracks develop various surface patterns as they propagate in three-dimensional (3D) materials. Symmetry-breaking topological defects in nominally tensile (mode-I) fracture emerge in the slow (noninertial) regime, taking the form of surface steps. We show that the same phase-field framework that recently shed basic light on dynamic (inertial) tensile fracture in three dimensions, also gives rise to crack surface steps.

Vacancies in Generic Kitaev Spin Liquids.

The Kitaev honeycomb model supports gapless and gapped quantum spin liquid phases. Its exact solvability relies on extensively many locally conserved quantities. Any real-world manifestation of these phases would include imperfections in the form of disorder and interactions that break integrability.

From Chaos to Integrability in Double Scaled Sachdev-Ye-Kitaev Model via a Chord Path Integral.

We study thermodynamic phase transitions between integrable and chaotic dynamics. We do so by analyzing models that interpolate between the chaotic double scaled Sachdev-Ye-Kitaev (SYK) and the integrable p-spin systems, in a limit where they are described by chord diagrams. We develop a path integral formalism by coarse graining over the diagrams, which we use to argue that the system has two distinct phases: one is continuously connected to the chaotic system, and the other to the integrable.

Earliest modern human genomes constrain timing of Neanderthal admixture.

Modern humans arrived in Europe more than 45,000 years ago, overlapping at least 5,000 years with Neanderthals. Limited genomic data from these early modern humans have shown that at least two genetically distinct groups inhabited Europe, represented by Zlatý kůň, Czechia and Bacho Kiro, Bulgaria. Here we deepen our understanding of early modern humans by analyzing one high-coverage genome and five low-coverage genomes from ~45,000 year-old remains from Ilsenhöhle in Ranis, Germany, and a further high-coverage genome from Zlatý kůň.

Chemical waves in reaction-diffusion networks of small organic molecules.

Chemical waves represent one of the fundamental behaviors that emerge in nonlinear, out-of-equilibrium chemical systems. They also play a central role in regulating behaviors and development of biological organisms. Nevertheless, understanding their properties and achieving their rational synthesis remains challenging.

Cellular and metabolic impacts of repeated sub-acute exposures to biomass-burning extracts in vitro.

The increasing exposure to biomass-burning emissions underscores the need to understand their toxicological impacts on human health. In this study, we developed a laboratory model to evaluate the effects of single and repeated sub-acute exposures to water-soluble wood tar (WT) extracts, a product of biomass burning, on human lung, liver, and immune cells. Using representative cell lines for different tissues, we examined the cytotoxic effects under conditions mimicking sub-acute environmental exposure levels relevant to humans.