Machine Learning Prediction of Physicochemical Properties in Lithium-Ion Battery Electrolytes With Active Learning Applied to Graph Neural Networks.

Accurate prediction of physicochemical properties, such as electronic energy, enthalpy, free energy, and average vibrational frequencies, is critical for optimizing lithium-ion battery (LIB) performance. Traditional methods like density functional theory (DFT) are computationally expensive and inefficient for large-scale screening. In this study, we apply active learning on top of graph neural networks (GNNs) to efficiently predict these properties.

Unbiased Drug Target Prediction Reveals Sensitivity to Ferroptosis Inducers, HDAC and RTK Inhibitors in Melanoma Subtypes.

Background: The utilization of PD1 and CTLA4 inhibitors has revolutionized the treatment of malignant melanoma (MM). However, resistance to targeted and immune-checkpoint-based therapies still poses a significant problem.

Objective: Here, we mine large-scale MM proteogenomic data to identify druggable targets and forecast treatment efficacy and resistance.

A bespoke water T-maze apparatus and protocol: an optimized, reliable, and repeatable method for screening learning, memory, and executive functioning in laboratory mice.

The Morris Water Maze (MWM) is the most commonly used assay for evaluating learning and memory in laboratory mice. Despite its widespread use, contemporary reviews have highlighted substantial methodological variation in experimental protocols and that the associated testing procedures are acutely (each trial) and chronically (testing across days) stressful; stress impairs attention, memory consolidation and the retrieval of learned information. Moreover, the interpretation of behavior within the MWM is often difficult because of wall hugging, non-spatial swim strategies, floating, and jumping off the escape platform.

DEK :: AFF2 Fusion Sinonasal and Skull Base Nonkeratinizing Squamous Cell Carcinoma : A Clinical Outcome Study Compared With Conventional Sinonasal Squamous Cell Carcinoma.

DEK :: AFF2 fusion nonkeratinizing squamous cell carcinoma (NKSCC) is an emerging entity in the sinonasal tract, temporal bone, and skull base. However, the clinical behavior of these tumors has not been well studied. Here, we report the largest cohort of DEK :: AFF2 carcinomas to determine if morphology, mitotic rate, and/or Ki-67 IHC are associated with patient outcomes, including a comparison with high-risk human papillomavirus (HPV)-associated and independent patients.

Impact of Guanidinium Hydrochloride on the Shapes of Prothymosin-α and α-Synuclein Is Dramatically Different.

The effects of guanidinium hydrochloride (GdmCl) on two intrinsically disordered proteins (IDPs) are investigated using simulations of the self-organized polymer-IDP (SOP-IDP) model. The impact of GdmCl is taken into account using the molecular transfer model (MTM). We show that due to the dramatic reduction in the stiffness of the highly charged Prothymosin-α (ProTα) with increasing concentration of GdmCl ([GdmCl]), the radius of gyration () decreases sharply until about 1.

Approaching Ideal Selectivity with Bioinspired and Biomimetic Membranes.

The applications of polymeric membranes have grown rapidly compared to traditional separation technologies due to their energy efficiency and smaller footprint. However, their potential is not fully realized due, in part, to their heterogeneity, which results in a "permeability-selectivity" trade-off for most membrane applications. Inspired by the intricate architecture and excellent homogeneity of biological membranes, bioinspired and biomimetic membranes (BBMs) aim to emulate biological membranes for practical applications.

Selective labeling of tyrosine residues in proteins: insights from PTAD labeling and tandem mass spectrometry analysis.

Designing reagents for protein labeling is crucial for investigating cellular events and developing new therapeutics. Historically, much effort has been focused on labeling lysine and arginine residues due to their abundance on the protein periphery. The chemo-selectivity of these reagents is a challenging yet crucial parameter for deciphering properties specifically associated with the targeted amino acid.

Design and Synthesis of Dialkylarylphosphine Urea Ligands and their Application in Palladium-Catalyzed Cross-Coupling Reactions.

We describe herein the design and synthesis of a new class of dialkylarylphosphine ligands incorporating a Lewis-basic urea subunit. The ligand synthesis consisted of six linear steps and was enabled by the discovery of a new N-to-N alkyl migration reaction. This new series of dialkylarylphosphine urea ligands were applied in common palladium-catalyzed cross-coupling reactions for the formation of carbon-carbon and carbon-nitrogen bonds in moderate to high yields.

C-H Bond Activation by Sulfated Zirconium Oxide is Mediated by a Sulfur-Centered Lewis Superacid.

Sulfated zirconium oxide (SZO) catalyzes the hydrogenolysis of isotactic polypropylene (iPP, M=13.3 kDa, Đ=2.4, =94 %) or high-density polyethylene (HDPE, M=2.

is implicated in central nervous system, orofacial and maxillofacial anomalies.

Background: Previous studies in mouse, and zebrafish embryos show strong expression in progenitor cells of neuronal and neural crest tissues suggesting its involvement in neural crest specification. However, the role of human transcription factor activator protein 2 ( in human embryonic central nervous system (CNS), orofacial and maxillofacial development is unknown.

Methods: Through a collaborative work, exome survey was performed in families with congenital CNS, orofacial and maxillofacial anomalies.

Surface-enhanced Raman spectroscopy: a half-century historical perspective.

Surface-enhanced Raman spectroscopy (SERS) has evolved significantly over fifty years into a powerful analytical technique. This review aims to achieve five main goals. (1) Providing a comprehensive history of SERS's discovery, its experimental and theoretical foundations, its connections to advances in nanoscience and plasmonics, and highlighting collective contributions of key pioneers.

Assessing the predicted impact of single amino acid substitutions in calmodulin for CAGI6 challenges.

Recent thermodynamic and functional studies have been conducted to evaluate the impact of amino acid substitutions on Calmodulin (CaM). The Critical Assessment of Genome Interpretation (CAGI) data provider at University of Verona (Italy) measured the melting temperature (T) and the percentage of unfolding (%unfold) of a set of CaM variants (CaM challenge dataset). Thermodynamic measurements for the equilibrium unfolding of CaM were obtained by monitoring far-UV Circular Dichroism as a function of temperature.

ADME, Toxicity, Molecular Docking, Molecular Dynamics, Glucokinase activation, DPP-IV, α-amylase, and α-glucosidase Inhibition Assays of Mangiferin and Friedelin for Antidiabetic Potential.

Today the alarming situation of diabetes seeks innovative antidiabetic medications, especially those derived from natural sources, as natural substances are safer than manufactured pharmaceuticals. Therefore, this study investigated the inhibitory properties of mangiferin and friedelin against glucokinase (GK), dipeptidyl peptidase-IV (DPP-IV), α-amylase, and α-glucosidase using computational methods, in vitro enzyme assays, and in-depth ADMET analysis. The study utilized a computer-aided drug design approach to assess the potential therapeutic properties of mangiferin and friedelin as Type 2 diabetes mellitus (T2DM) therapeutic agents.

Protein-Enabled Size-Selective Defect-Sealing of Atomically Thin 2D Membranes for Dialysis and Nanoscale Separations.

Atomically thin 2D materials present the potential for advancing membrane separations via a combination of high selectivity (from molecular sieving) and high permeance (due to atomic thinness). However, the creation of a high density of precise nanopores (narrow-size-distribution) over large areas in 2D materials remains challenging, and nonselective leakage from nanopore heterogeneity adversely impacts performance. Here, we demonstrate protein-enabled size-selective defect sealing (PDS) for atomically thin graphene membranes over centimeter scale areas by leveraging the size and reactivity of permeating proteins to preferentially seal larger nanopores (≥4 nm) while preserving a significant amount of smaller nanopores (via steric hindrance).

Millisecond Label-Free Single Peptide Detection and Identification Using Nanoscale Electrochromatography and Resistive Pulse Sensing.

We are developing a unique protein identification method that consists of generating peptides proteolytically from a single protein molecule (i.e., peptide fingerprints) with peptide detection and identification carried out using nanoscale electrochromatography and label-free resistive pulse sensing (RPS).

Kinetics and dynamics of atomic-layer dissolution on low-defect Ag.

Electrochemical metal dissolution reaction is a fundamental process in various critical technologies, including metal anode batteries and nanofabrication. However, experimentally revealing the kinetics and dynamics of active sites of metal dissolution reactions is challenging. Herein, we investigate metal dissolution on near-perfect single-crystal surfaces of Ag within regions of a few hundred nanometers isolated by scanning electrochemical cell microscopy (SECCM).

Toward Pore Size-Selective Photoredox Catalysis Using Bifunctional Microporous 2D Triazine-Based Covalent Organic Frameworks.

The design and synthesis of photoactive metal-free 2D materials for selective heterogeneous photoredox catalysis continue to be challenging due to issues related to nonrecyclability, and limited photo- and chemical stability. Herein, we report the photocatalytic properties of a triazine-based porous COF, , which is found to be capable of facilitating both SET (single electron transfer) for photocatalytic reductive debromination of phenacyl bromide in absence of oxygen and generation of reactive oxygen species (ROS) for benzylamine photo-oxidation in the presence of oxygen, respectively, under visible light irradiation. Inspired by the latter results, we further systematically investigated different-sized benzylamine substrates in this single-component reaction and compared the results with an analogous COF () exhibiting a larger pore size.

Regulatory interactions between APOBEC3B N- and C-terminal domains.

APOBEC3B (A3B) is implicated in DNA mutations that facilitate tumor evolution. Although structures of its individual N- and C-terminal domains (NTD and CTD) have been resolved through X-ray crystallography, the full-length A3B (fl-A3B) structure remains elusive, limiting understanding of its dynamics and mechanisms. In particular, the APOBEC3B C-terminal domain (A3Bctd) active site is frequently closed in models and structures.

Cell membranes sustain phospholipid imbalance via cholesterol asymmetry.

Membranes are molecular interfaces that compartmentalize cells to control the flow of nutrients and information. These functions are facilitated by diverse collections of lipids, nearly all of which are distributed asymmetrically between the two bilayer leaflets. Most models of biomembrane structure and function often include the implicit assumption that these leaflets have similar abundances of phospholipids.

SOX2-induced IL1α-mediated immune suppression drives epithelial dysplasia malignant transformation.

Squamous cell carcinomas (SCC) are often preceded by potentially malignant precursor lesions, most of which remain benign. The terminal exhaustion phenotypes of effector T-cells and the accumulation of myeloid-derived suppressor cells (MDSC) have been thoroughly characterized in established SCC. However, it is unclear what precancerous lesions harbor a bona fide high risk for malignant transformation and how precancerous epithelial dysplasia drives the immune system to the point of no return.

Gas-Liquid-Solid Three-Phase Boundary in Scanning Electrochemical Cell Microscopy.

The gas-liquid-solid interface plays a crucial role in various electrochemical energy conversion devices, including fuel cells and electrolyzers. Understanding the effect of gas transfer on the electrochemistry at this three-phase interface is a grand challenge. Scanning electrochemical cell microscopy (SECCM) is an emerging technique for mapping the heterogeneity in electrochemical activity; it also inherently features a three-phase boundary at the nanodroplet cell.

An Investigation of Nirmatrelvir (Paxlovid) Resistance in SARS-CoV-2 M.

The high throughput YESS 2.0 platform was used to screen a large library of SARS-CoV-2 M variants in the presence of nirmatrelvir. Of the 100 individual most prevalent mutations identified in the screen and reported here, the most common were E166V, L27V, N142S, A173V, and Y154N, along with their various combinations.

Crystal structure and Hirshfeld surface analysis of (nitrato-κ ,')(1,4,7,10-tetra-aza-cyclo-dodecane-κ )nickel(II) nitrate.

The crystal structure of the title compound, [Ni(CHN)(NO)]NO, at room temperature, has monoclinic (2/) symmetry. The structure displays inter-molecular hydrogen bonding. The nickel displays a distorted bipyramidal geometry with the symmetric bidentate bonded nitrate occupying an equatorial site.

Mercury(II) halide complex of -[( BuNH)(Se)P(μ-N Bu)P(Se)(NH Bu)].

The mercury(II) halide complex [1,3-di--butyl-2,4-bis-(-butyl-amino)-1,3,2λ,4λ-di-aza-diphosphetidine-2,4-diselone-κ ,']di-iodido-mercury(II),-di-methyl-formamide monosolvate, [HgI(CHNPSe)]·CHNO or ()HgI, , containing -[( BuNH)(Se)P(μ-N Bu)P(Se)(NH Bu)] () was synthesized and structurally characterized. The crystal structure of confirms the chelation of chalcogen donors to HgI with a natural bite angle of 112.95 (2)°.

Structure-Based Discovery and Development of Highly Potent Dihydroorotate Dehydrogenase Inhibitors for Malaria Chemoprevention.

Malaria remains a serious global health challenge, yet treatment and control programs are threatened by drug resistance. Dihydroorotate dehydrogenase (DHODH) was clinically validated as a target for treatment and prevention of malaria through human studies with DSM265, but currently no drugs against this target are in clinical use. We used structure-based computational tools including free energy perturbation (FEP+) to discover highly ligand efficient, potent, and selective pyrazole-based DHODH inhibitors through a scaffold hop from a pyrrole-based series.