Software codesign between end users and developers to enhance utility for biodiversity conservation.

Creating software tools that address the needs of a wide range of decision-makers requires the inclusion of differing perspectives throughout the development process. Software tools for biodiversity conservation often fall short in this regard, partly because broad decision-maker needs may exceed the toolkits of single research groups or even institutions. We show that participatory, collaborative codesign enhances the utility of software tools for better decision-making in biodiversity conservation planning, as demonstrated by our experiences developing a set of integrated tools in Colombia.

Single-Walled Carbon Nanotubes as Optical Transducers for Nanobiosensors In Vivo.

Semiconducting single-walled carbon nanotubes (SWCNTs) may serve as signal transducers for nanobiosensors. Recent studies have developed innovative methods of engineering molecularly specific sensors, while others have devised methods of deploying such sensors within live animals and plants. These advances may potentiate the use of implantable, noninvasive biosensors for continuous drug, disease, and contaminant monitoring based on the optical properties of single-walled carbon nanotubes (SWCNTs).

Nonlinear Elasticity of Amorphous Silicon and Silica from Density Functional Theory.

Density functional theory calculations and a finite deformation method are used to calculate second- and, most notably, third-order elastic constants of amorphous silicon and amorphous silicon dioxide, as represented by model structures generated via melt-quench force-field molecular dynamics simulations. Linear and nonlinear elastic constants are used to deduce macroscopic elastic moduli, such as the bulk and shear moduli, their pressure derivatives, and the elastic Grüneisen parameter. Our calculations show that the elastic properties of amorphous silicon reach the isotropic elastic limit within the nanometer length scale, attaining characteristics, both linear and nonlinear, comparable to those of crystalline silicon.

Computational analysis of the alpha-2 domain of apolipoprotein BÂ -Â 100, a potential triggering factor in LDL aggregation.

Atherosclerosis, the major underlying cause of cardiovascular disease, is believed to arise from the accumulation of low-density lipoprotein (LDL) in the arterial subendothelial space, ultimately leading to plaque formation. It is proposed that the accumulation of LDL is linked to its intrinsic aggregation propensity. Although the native LDL is not prone to aggregation, LDL(-), an electronegative LDL characterized in the plasma, has been shown to prime LDL aggregation in a domino-like behavior similar to amyloidogenic proteins.

Nuclear quantum effects on glassy water under pressure: Vitrification and pressure-induced transformations.

We perform classical molecular dynamics (MD) and path-integral MD (PIMD) simulations of H2O and D2O using the q-TIP4P/F model over a wide range of temperatures and pressures to study the nuclear quantum effects (NQEs) on (i) the vitrification of liquid water upon isobaric cooling at different pressures and (ii) pressure-induced transformations at constant temperature between low-density amorphous and high-density amorphous ice (LDA and HDA) and hexagonal ice Ih and HDA. Upon isobaric cooling, classical and quantum H2O and D2O vitrify into a continuum of intermediate amorphous ices (IA), with densities in-between those of LDA and HDA (depending on pressure). Importantly, the density of the IA varies considerably if NQEs are included (similar conclusions hold for ice Ih at all pressures studied).

Peer social support moderates the impact of ethnoracial discrimination on mental health among young sexual minority men of color.

Few studies have examined developmentally relevant sources of resilience, such as peer social support, among young sexual minority men (SMM) of color experiencing discrimination and mental health distress. To address this gap in the literature, we examined the role of peer social support in the association between discrimination and mental health distress in a sample of young SMM of color. Ninety-four cisgender young SMM of color (aged 16-29) were recruited through community-based organizations in the New York City metropolitan area as part of an effectiveness trial of a tailored Motivational Interviewing intervention.

Long-term changes in riparian connectivity and groundwater chemistry in an urban watershed.

Hydrologic alterations associated with urbanization can weaken connections between riparian zones, streams, and uplands, leading to negative effects on the ability of riparian zones to intercept pollutants carried by surface water runoff and groundwater flow such as nitrate (NO ) and phosphate (PO ). We analyzed the monthly water table as an indicator of riparian connectivity, along with groundwater NO and PO concentrations, at four riparian sites within and near the Gwynns Falls Watershed in Baltimore, MD, from 1998 to 2018. The sites included one forested reference site (Oregon Ridge), two suburban riparian sites (Glyndon and Gwynnbrook), and one urban riparian site (Cahill) with at least two locations and four monitoring wells, located 5 m from the center of the stream, at each site.

Ohm's law lost and regained: observation and impact of transmission and velocity zeros.

The quantum conductance and its classical wave analogue, the transmittance, are given by the sum of the eigenvalues of the transmission matrix. However, neither measurements nor theoretical analysis of the transmission eigenchannels have been carried out to explain the dips in conductance found in simulations as new channels are introduced. Here, we measure the microwave transmission matrices of random waveguides and find the spectra of all transmission eigenvalues, even at dips in the lowest transmission eigenchannel that are orders of magnitude below the noise in the transmission matrix.

Supercritical density fluctuations and structural heterogeneity in supercooled water-glycerol microdroplets.

Recent experiments and theoretical studies strongly indicate that water exhibits a liquid-liquid phase transition (LLPT) in the supercooled domain. An open question is how the LLPT of water can affect the properties of aqueous solutions. Here, we study the structural and thermodynamic properties of supercooled glycerol-water microdroplets at dilute conditions (χ = 3.

INCREASING THE ACCESSIBILITY AND RELEVANCE OF IMPLEMENTATION SCIENCE FOR FRONT-LINE IMPLEMENTERS.

Background: Implementation science has been heralded as a critical strategy for ending the HIV epidemic (EHE), and the United States (US) has made a tremendous financial investment in implementation research. However, several dynamics in its development and organization may alienate front-line implementers and recapitulate some of the same missteps that have stymied past translational work.

Setting: Increasing the accessibility and relevance of HIV implementation science for front-line implementers (e.

Potential energy landscape formalism for quantum molecular liquids.

The potential energy landscape (PEL) formalism is a powerful tool within statistical mechanics to study the thermodynamic properties of classical low-temperature liquids and glasses. Recently, the PEL formalism has been extended to liquids/glasses that obey quantum mechanics, but applications have been limited to atomistic model liquids. In this work, we extend the PEL formalism to liquid/glassy water using path-integral molecular dynamics (PIMD) simulations, where nuclear quantum effects (NQE) are included.

Truly the best of both worlds: Merging lineage-specific and universal probe kits to maximize phylogenomic inference.

Premise: Hybridization capture kits are now commonly used for reduced representation approaches in genomic sequencing, with both universal and clade-specific kits available. Here, we present a probe kit targeting 799 low-copy genes for the plant family Annonaceae.

Methods: This new version of the kit combines the original 469 genes from the previous Annonaceae kit with 334 genes from the universal Angiosperms353 kit.

DEVELOPING A PRACTICE-DRIVEN TAXONOMY OF IMPLEMENTATION STRATEGIES FOR HIV PREVENTION.

Background: Effective implementation of evidence-based HIV prevention interventions continues to be a challenge in the United States, and the field is increasingly turning to implementation science for solutions. As such, it is critical to expand the current implementation science vocabulary - and its taxonomy of implementation strategies - to increase its relevance and utility for front-line implementers.

Setting: Community-based health centers providing HIV prevention services in the Southeastern US.

Effect of a SARS-CoV-2 Protein Fragment on the Amyloidogenic Propensity of Human Islet Amyloid Polypeptide.

Infection with severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) and the onset of COVID-19 have been linked to an increased risk of developing type 2 diabetes. While a variety of mechanisms may ultimately be responsible for the onset of type 2 diabetes under these circumstances, one mechanism that has been postulated involves the increased aggregation of human islet amyloid polypeptide (hIAPP) through direct interaction with SARS-CoV-2 viral proteins. Previous computational studies investigating this possibility revealed that a nine-residue peptide fragment known as SK9 (SFYVYSRVK) from the SARS-CoV-2 envelope protein can stabilize the native conformation of hIAPP by interacting with the N-terminal region of amylin.

Fentanyl exposure alters rat CB1 receptor expression in the insula, nucleus accumbens and substantia nigra.

Prolonged periods of opioid use have been shown to cause neuroadaptations in the brain's reward circuitry, contributing to addictive behaviors and drug dependence. Recently, considerable focus has been placed on the role of the endocannabinoid system (ECS) and its CB receptors in opioid-driven behaviors. However, opioid-induced neuroadaptations to the ECS remain understudied.

Risk of infection due to airborne virus in classroom environments lacking mechanical ventilation.

The COVID-19 pandemic highlighted the role of indoor environments on disease transmission. However, our understanding of how transmission occurred evolved as the pandemic progressed. Enclosed spaces where pathogen-laden aerosols accumulate were strongly linked to increased transmission events.

Unveiling Nucleosome Dynamics: A Comparative Study Using All-Atom and Coarse-Grained Simulations Enhanced by Principal Component Analysis.

This study investigates nucleosome dynamics using both all-atom and coarse-grained (CG) molecular dynamics simulations, focusing on the SIRAH force field. Simulations are performed for two nucleosomal DNA sequences-ASP and Widom-601-over six microseconds at physiological salt concentrations. Comparative analysis of structural parameters, such as groove widths and base pair geometries, reveals good agreement between atomistic and CG models, though CG simulations exhibit broader conformational sampling and greater breathing motion of DNA ends.

The effect of cancer and cancer treatment on attention control: evidence from anti-saccade performance.

Purpose: Cancer and cancer treatment have been associated with cognitive changes in survivorship, with forgetfulness and distractibility reported years post-treatment. Deficits in attention control may explain these difficulties. We assessed breast cancer survivors using a primary measure of attention control, the saccade/antisaccade task, to assess the effects of diagnosis and treatment.

Engaging sexual minority adolescents in nationwide at-home HIV prevention research in the U.S.

Objectives: This study examined research-related privacy and confidentiality concerns among adolescent sexual minority males (ASMM) and provides lessons learned to inform recruitment and enrollment strategies for this population.

Methods: Participants were a 2017-2018 internet-based U.S.

Intermolecular Oxidopyrylium (5 + 2) Cycloaddition/Reductive Ring-Opening Strategy for the Synthesis of α-Methoxytropones.

α-Methoxytropone is a structural motif found in various natural products and other compounds of interest to the scientific community but remains a synthetic challenge. The present Note describes the synthesis of variously substituted α-methoxytropones and related compounds through an intermolecular 3-hydroxy-4-pyrone-based oxidopyrylium (5 + 2) cycloaddition followed by a samarium iodide-mediated reductive ring-opening. The strategy is highlighted in the synthesis of a novel AC-ring analogue of colchicine to compare it to existing methods.

Neuroprotective effect of neuron-specific deletion of the C16 ceramide synthetic enzymes in an animal model of multiple sclerosis.

Ceramide C16 is a sphingolipid detected at high levels in several neurodegenerative disorders, including multiple sclerosis (MS). It can be generated de novo or from the hydrolysis of other sphingolipids, such as sphingomyelin or through the recycling of sphingosine, in what is known as the salvage pathway. While the myelin damage occurring in MS suggests the importance of the hydrolytic and salvage pathways, the growing interest on the importance of diet in demyelinating disorders, prompted us to investigate the involvement of de novo ceramide C16 synthesis on disease severity.

Binding Selectivity Analysis from Alchemical Receptor Hopping and Swapping Free Energy Calculations.

We present receptor hopping and receptor swapping free energy estimation protocols based on the Alchemical Transfer Method (ATM) to model the binding selectivity of a set of ligands to two arbitrary receptors. The receptor hopping protocol, where a ligand is alchemically transferred from one receptor to another in one simulation, directly yields the ligand's binding selectivity free energy (BSFE) for the two receptors, which is the difference between the two individual binding free energies. In the receptor swapping protocol, the first ligand of a pair is transferred from one receptor to another while the second ligand is simultaneously transferred in the opposite direction.