Machine Learning Models for High Explosive Crystal Density and Performance.

The rate of discovery of new explosives with superior energy density and performance has largely stalled. Rapid property prediction through machine learning has the potential to accelerate the discovery of new molecules by screening of large numbers of molecules before they are ever synthesized. To support this goal, we assembled a 21,000-molecule database of experimentally synthesized molecules containing energetic functional groups.

Investigation of the Synthesis and Energetic Properties of an ANTA-Based Energetic Plasticizer.

Energetic plasticizers are being sought for their use in energetic formulations when combined with explosives. An energetic plasticizer based on the insensitive highly explosive 3-amino-5-nitro-l,2,4-triazole (ANTA) was synthesized and characterized by spectroscopy, X-ray crystallography, thermal analyses, and safety testing. Lastly, density functional theory calculations were employed to examine the observed selectivity among the three nucleophilic ring nitrogen atoms of ANTA toward electrophiles such as ANTA acrylate; this selectivity was found to be a combination of steric, electronic, and hydrogen bonding effects.

DNA Quantity and Quality Comparisons between Cryopreserved and FFPE Tumors from Matched Pan-Cancer Samples.

Personalized cancer care requires molecular characterization of neoplasms. While the research community accepts frozen tissues as the gold standard analyte for molecular assays, the source of tissue for testing in clinical cancer care comes almost universally from formalin-fixed, paraffin-embedded tissue (FFPE). As newer technologies emerge for DNA characterization that requires higher molecular weight DNA, it was necessary to compare the quality of DNA in terms of DNA length between FFPE and cryopreserved samples.

IsoVis - a webserver for visualization and annotation of alternative RNA isoforms.

Genes commonly express multiple RNA products (RNA isoforms), which differ in exonic content and can have different functions. Making sense of the plethora of known and novel RNA isoforms being identified by transcriptomic approaches requires a user-friendly way to visualize gene isoforms and how they differ in exonic content, expression levels and potential functions. Here we introduce IsoVis, a freely available webserver that accepts user-supplied transcriptomic data and visualizes the expressed isoforms in a clear, intuitive manner.

Investigation into a Conformationally Locked -Azidoxime.

High nitrogen compounds find wide use in the development of new propellants and explosives as well as pharmaceutical chemistry as bioisosteres, bacterial stains, and antifungal agents. A class of underexplored high-nitrogen materials includes azidoximes and their 1-hydroxytetrazole isomers. Azidoximes possess an energetic azide group and are quite sensitive to impact, spark, and friction.

A dynamic actin cytoskeleton is required to prevent constitutive VDAC-dependent MAPK signalling and aberrant lipid homeostasis.

The dynamic nature of the actin cytoskeleton is required to coordinate many cellular processes, and a loss of its plasticity has been linked to accelerated cell aging and attenuation of adaptive response mechanisms. Cofilin is an actin-binding protein that controls actin dynamics and has been linked to mitochondrial signaling pathways that control drug resistance and cell death. Here we show that cofilin-driven chronic depolarization of the actin cytoskeleton activates cell wall integrity mitogen-activated protein kinase (MAPK) signalling and disrupts lipid homeostasis in a voltage-dependent anion channel (VDAC)-dependent manner.

Pseudomonas aeruginosa increases the susceptibility of Candida albicans to amphotericin B in dual-species biofilms.

Background: Biofilms are the leading cause of nosocomial infections and are hard to eradicate due to their inherent antimicrobial resistance. Candida albicans is the leading cause of nosocomial fungal infections and is frequently co-isolated with the bacterium Pseudomonas aeruginosa from biofilms in the cystic fibrosis lung and severe burn wounds. The presence of C.

Halogenated PETN derivatives: interplay between physical and chemical factors in explosive sensitivity.

Determining the factors that influence and can help predict energetic material sensitivity has long been a challenge in the explosives community. Decades of literature reports identify a multitude of factors both chemical and physical that influence explosive sensitivity; however no unifying theory has been observed. Recent work by our team has demonstrated that the kinetics of "trigger linkages" (, the weakest bonds in the energetic material) showed strong correlations with experimental drop hammer impact sensitivity.

Binding of Nitriles and Isonitriles to V(III) and Mo(III) Complexes: Ligand vs Metal Controlled Mechanism.

The synthesis and structures of nitrile complexes of V(N[Bu]Ar), (Ar = 3,5-MeCH), are described. Thermochemical and kinetic data for their formation were determined by variable temperature Fourier transform infrared (FTIR), calorimetry, and stopped-flow techniques. The extent of back-bonding from metal to coordinated nitrile indicates that electron donation from the metal to the nitrile plays a less prominent role for than for the related complex Mo(N[Bu]Ar), .

Understanding Explosive Sensitivity with Effective Trigger Linkage Kinetics.

We present a simple linear model for ranking the drop weight impact sensitivity of organic explosives that is based explicitly on chemical kinetics. The model is parameterized to specific heats of explosion, , and Arrhenius kinetics for the onset of chemical reactions that are obtained from gas-phase Born-Oppenheimer molecular dynamics simulations for a chemically diverse set of 24 molecules. Reactive molecular dynamics simulations sample all possible decomposition pathways of the molecules with the appropriate probabilities to provide an effective reaction barrier.

Chemical Descriptors for a Large-Scale Study on Drop-Weight Impact Sensitivity of High Explosives.

The drop-weight impact test is an experiment that has been used for nearly 80 years to evaluate handling sensitivity of high explosives. Although the results of this test are known to have large statistical uncertainties, it is one of the most common tests due to its accessibility and modest material requirements. In this paper, we compile a large data set of drop-weight impact sensitivity test results (mainly performed at Los Alamos National Laboratory), along with a compendium of molecular and chemical descriptors for the explosives under test.

Allergenicity reduction of the bio-elicited peanut sprout powder (BPSP) and toxicological acceptance of BPSP-supplemented diets assessed with ICR mice.

Unlabelled: The allergenic and toxicological acceptances of the bio-elicited peanut sprout powder (BPSP) have not been assessed. BPSP was generated from peanut kernels germinated at 26-28 °C for 72 h (designated as 72 h-NGS). The 72 h-NGS were subsequently sliced, incubated, dried, defatted and pulverized to generate bio-elicited peanut sprout powder (BPSP).

Nonwoven Membranes with Infrared Light-Controlled Permeability.

This study presents the development of the first composite nonwoven fiber mats (NWFs) with infrared light-controlled permeability. The membranes were prepared by coating polypropylene NWFs with a photothermal layer of poly(-isopropylacrylamide) (PNIPAm)-based microgels impregnated with graphene oxide nanoparticles (GONPs). This design enables "photothermal smart-gating" using light dosage as remote control of the membrane's permeability to electrolytes.

The genetic history of the Southern Arc: A bridge between West Asia and Europe.

By sequencing 727 ancient individuals from the Southern Arc (Anatolia and its neighbors in Southeastern Europe and West Asia) over 10,000 years, we contextualize its Chalcolithic period and Bronze Age (about 5000 to 1000 BCE), when extensive gene flow entangled it with the Eurasian steppe. Two streams of migration transmitted Caucasus and Anatolian/Levantine ancestry northward, and the Yamnaya pastoralists, formed on the steppe, then spread southward into the Balkans and across the Caucasus into Armenia, where they left numerous patrilineal descendants. Anatolia was transformed by intra-West Asian gene flow, with negligible impact of the later Yamnaya migrations.

Ancient DNA from Mesopotamia suggests distinct Pre-Pottery and Pottery Neolithic migrations into Anatolia.

We present the first ancient DNA data from the Pre-Pottery Neolithic of Mesopotamia (Southeastern Turkey and Northern Iraq), Cyprus, and the Northwestern Zagros, along with the first data from Neolithic Armenia. We show that these and neighboring populations were formed through admixture of pre-Neolithic sources related to Anatolian, Caucasus, and Levantine hunter-gatherers, forming a Neolithic continuum of ancestry mirroring the geography of West Asia. By analyzing Pre-Pottery and Pottery Neolithic populations of Anatolia, we show that the former were derived from admixture between Mesopotamian-related and local Epipaleolithic-related sources, but the latter experienced additional Levantine-related gene flow, thus documenting at least two pulses of migration from the Fertile Crescent heartland to the early farmers of Anatolia.

A genetic probe into the ancient and medieval history of Southern Europe and West Asia.

Literary and archaeological sources have preserved a rich history of Southern Europe and West Asia since the Bronze Age that can be complemented by genetics. Mycenaean period elites in Greece did not differ from the general population and included both people with some steppe ancestry and others, like the Griffin Warrior, without it. Similarly, people in the central area of the Urartian Kingdom around Lake Van lacked the steppe ancestry characteristic of the kingdom's northern provinces.

COVID-19-A Qualitative Orthopaedic Nurse Perspective.

In response to a March 2020, New York State mandate, our elective surgery center began a physical and operational transformation to provide inpatient care to COVID-19 patients. Research study aims included (1) a description of the orthopaedic nurses' experience during the pandemic, and (2) tactics used to cope with related stress. Researchers used a descriptive, qualitative design to achieve study aims.

Army Nurse Corps Coronavirus Disease (COVID-19) Lessons Learned.

A new strain of coronavirus (COVID-19) emerged in 2020 changing the way the nation looked, worked and lived. In response to this unprecedented COVID-19 pandemic, the Army Nurse Corps (ANC) reexamined our capabies and agility to respond to a new and rapidly evolving environment. Maintaining the pivot to readiness, providing sustainable support and protecting our most valuable asset-our people-were and continues to be in the forefront of leaders' thoughts as we faced this invisible adversary.

CO enhances the formation, nutrient scavenging and drug resistance properties of C. albicans biofilms.

C. albicans is the predominant human fungal pathogen and frequently colonises medical devices, such as voice prostheses, as a biofilm. It is a dimorphic yeast that can switch between yeast and hyphal forms in response to environmental cues, a property that is essential during biofilm establishment and maturation.

Mechanistic Pathways for NO Elimination from -RSn-O-N═N-O-SnR and for Reversible Binding of CO to RSn-O-SnR (R = Ph, Cy).

The rate and mechanism of the elimination of NO from -RSn-O-N═N-O-SnR (R = Ph () and R = Cy ()) to form RSn-O-SnR (R = Ph () and R = Cy ()) have been studied using both NMR and IR techniques to monitor the reactions in the temperature range of 39-79 °C in CD. Activation parameters for this reaction are Δ = 15.8 ± 2.

Production of -NaNO and NaNO by Ball Milling NaO and NO in Alkali Metal Halide Salts.

Ball milling of sodium oxides and alkali metal halide salts under a pressure of 2 atm nitrous oxide at temperatures of 38 ± 4 °C is reported. After 2.5 h of ball milling, FTIR data for both NO and NO additions show conclusively that -NaNO is formed based on excellent agreement with data reported earlier by Jansen and Feldmann who prepared pure crystalline -NaNO by reaction of sodium oxide and nitrous oxide for 2 h at 360 °C in a tube furnace.

Higher Viral Load Drives Infrequent Severe Acute Respiratory Syndrome Coronavirus 2 Transmission Between Asymptomatic Residence Hall Roommates.

Background: The coronavirus disease 2019 pandemic spread to >200 countries in <6 months. To understand coronavirus spread, determining transmission rate and defining factors that increase transmission risk are essential. Most cases are asymptomatic, but people with asymptomatic infection have viral loads indistinguishable from those in symptomatic people, and they do transmit severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2).