Theoretical approaches to defect mechanisms and transport properties of compounds used for electrodes and solid-state electrolytes in alkali-ion batteries.

The transition from fossil fuels to cleaner energies employing different renewable sources constitutes one of the primary worldwide challenges. The search for appropriate solutions is becoming more urgent in view of the severe consequences of climate change. As for a perspective, stationary energy storage, alkali-ion batteries and hybrid supercapacitors are, among others, considered as efficient and affordable solutions.

Differences between surfactant-free Au@Ag and CTAB-stabilized Au@Ag star-like nanoparticles in the preparation of nanoarrays to improve their surface-enhanced Raman scattering (SERS) performance.

In this study, we assessed the controlled synthesis and efficacy of surface-enhanced Raman scattering (SERS) on two distinct types of star-like Au@Ag core-shell nanoarrays. These nanoarrays were designed based on gold nanostars (AuNSs), which were synthesized with and without CTAB surfactant (AuNSs-CTAB and AuNSs-FS, respectively). The AuNS-FS nanoparticles were synthesized a novel modification process, which helped overcome the previous limitations in the free-surfactant preparation of AuNSs by significantly increasing the number of branches, increasing the sharpness of the branches and minimizing the adsorption of the surfactant on the surface of AuNSs.

Antibiotic identified by AI.

Computational approaches are emerging as powerful tools for the discovery of antibiotics. A study now uses machine learning to discover abaucin, a potent antibiotic that targets the bacterial pathogen .

Deep learning tools to accelerate antibiotic discovery.

Introduction: As machine learning (ML) and artificial intelligence (AI) expand to many segments of our society, they are increasingly being used for drug discovery. Recent deep learning models offer an efficient way to explore high-dimensional data and design compounds with desired properties, including those with antibacterial activity.

Areas Covered: This review covers key frameworks in antibiotic discovery, highlighting physicochemical features and addressing dataset limitations.

Insights from Experiment and Theory on Peculiarities of the Electronic Structure and Optical Properties of the TlHgGeSe Crystal.

TlHgGeSe crystal was successfully, for the first time, synthesized by the Bridgman-Stockbarger technology, and its electronic structure and peculiarities of optical constants were investigated using both experimental and theoretical techniques. The present X-ray photoelectron spectroscopy measurements show that the TlHgGeSe crystal reveals small moisture sensitivity at ambient conditions and that the essential covalent constituent of the chemical bonding characterizes it. The latter suggestion was supported theoretically by ab initio calculations.

Mechanistic and Kinetic Insights into OH-Initiated Atmospheric Oxidation of Hymexazol: A Computational Study.

Hymexazol is a volatile fungicide widely used in agriculture, causing its abundance in the atmosphere; thus, its atmospheric fate and conversion are of great importance when assessing its environmental impacts. Herein, we report a theoretical kinetic mechanism for the oxidation of hymexazol by OH radicals, as well as the subsequent reactions of its main products with O and then with NO by using the Rice-Ramsperger-Kassel-Marcus-based Master equation kinetic model on the potential energy surface explored at the ROCBS-QB3//M06-2X/aug-cc-pVTZ level. The predicted total rate constants (, ) for the reaction between hymexazol and OH radicals show excellent agreement with scarcely available experimental values (e.

A high-resolution canopy height model of the Earth.

The worldwide variation in vegetation height is fundamental to the global carbon cycle and central to the functioning of ecosystems and their biodiversity. Geospatially explicit and, ideally, highly resolved information is required to manage terrestrial ecosystems, mitigate climate change and prevent biodiversity loss. Here we present a comprehensive global canopy height map at 10 m ground sampling distance for the year 2020.

Aggregation phenomena and physico-chemical properties of tetradecyltrimethylammonium bromide and protein (bovine serum albumin) mixture: Influence of electrolytes and temperature.

It is important for biological, pharmaceutical, and cosmetic industries to understand how proteins and surfactants interact. Herein, the interaction of bovine serum albumin (BSA) with tetradecyltrimethylammonium bromide (TTAB) in different inorganic salts (KCl, KSO, KPO.HO) has been explored through the conductivity measurement method at different temperatures (300.

Computational exploration of the global microbiome for antibiotic discovery.

Novel antibiotics are urgently needed to combat the antibiotic-resistance crisis. We present a machine learning-based approach to predict prokaryotic antimicrobial peptides (AMPs) by leveraging a vast dataset of 63,410 metagenomes and 87,920 microbial genomes. This led to the creation of AMPSphere, a comprehensive catalog comprising 863,498 non-redundant peptides, the majority of which were previously unknown.

Human gut metagenomic mining reveals an untapped source of peptide antibiotics.

Drug-resistant bacteria are outpacing traditional antibiotic discovery efforts. Here, we computationally mined 444,054 families of putative small proteins from 1,773 human gut metagenomes, identifying 323 peptide antibiotics encoded in small open reading frames (smORFs). To test our computational predictions, 78 peptides were synthesized and screened for antimicrobial activity , with 59% displaying activity against either pathogens or commensals.

Accelerating the Discovery and Design of Antimicrobial Peptides with Artificial Intelligence.

Peptides modulate many processes of human physiology targeting ion channels, protein receptors, or enzymes. They represent valuable starting points for the development of new biologics against communicable and non-communicable disorders. However, turning native peptide ligands into druggable materials requires high selectivity and efficacy, predictable metabolism, and good safety profiles.

The Role of Chloride ion in the Silicate Condensation Reaction from ab Initio Molecular Dynamics Simulations.

The comprehension of silicate oligomer formation during the initial stage of zeolite synthesis is of significant importance. In this study, we investigated the effect of chloride ions (Cl) on silicate oligomerization using molecular dynamics simulations with explicit water molecules. The results show that the presence of Cl increases the free energy barriers of all reactions compared to the case without the anion.

Amyloid- Tetramers and Divalent Cations at the Membrane/Water Interface: Simple Models Support a Functional Role.

Charge polarization at the membrane interface is a fundamental process in biology. Despite the lower concentration compared to the abundant monovalent ions, the relative abundance of divalent cations (Ca, Mg, Zn, Fe, Cu) in particular spaces, such as the neuron synapse, raised many questions on the possible effects of free multivalent ions and of the required protection of membranes by the eventual defects caused by the free forms of the cations. In this work, we first applied a recent realistic model of divalent cations to a well-investigated model of a polar lipid bilayer, di-myristoyl phosphatidyl choline (DMPC).

Corrigendum to "Multiband rabi antenna using nest microstrip add-drop filter (NMADF) for relativistic sensing applications" [Heliyon 9(2) (February 2023) e13611].

[This corrects the article DOI: 10.1016/j.heliyon.

Geometric deep learning as a potential tool for antimicrobial peptide prediction.

Antimicrobial peptides (AMPs) are components of natural immunity against invading pathogens. They are polymers that fold into a variety of three-dimensional structures, enabling their function, with an underlying sequence that is best represented in a non-flat space. The structural data of AMPs exhibits non-Euclidean characteristics, which means that certain properties, e.

Adsorption and photodegradation of micropollutant in wastewater by photocatalyst TiO/rice husk biochar.

With the acceleration of global industrialization, organic pollutants have become a threat to ecological safety and human health. This work prepared TiO/rice husk biochar (TiO/BC) for removal of bisphenol A (BA) micropollutant in wastewater. Experiment results revealed a low BA removal efficiency by TiO/BC was observed at 34.

Molecular de-extinction of ancient antimicrobial peptides enabled by machine learning.

Molecular de-extinction could offer avenues for drug discovery by reintroducing bioactive molecules that are no longer encoded by extant organisms. To prospect for antimicrobial peptides encrypted within extinct and extant human proteins, we introduce the panCleave random forest model for proteome-wide cleavage site prediction. Our model outperformed multiple protease-specific cleavage site classifiers for three modern human caspases, despite its pan-protease design.

Investigating the influence of bentonite colloids on strontium sorption in granite under various hydrogeochemical conditions.

The disposal of high-level radioactive waste in deep geological repositories is a critical environmental issue. The presence of bentonite colloids generated in the engineering barrier can significantly impact the transport of radionuclides, but their effect on radionuclide sorption in granite remains poorly understood. This study aimed to investigate the sorption characteristics of strontium (Sr) on granite as well as on the coexistence system of granite and colloids under various hydrogeochemical conditions, through batch experiments.

Association behavior and physico-chemical parameters of a cetylpyridinium bromide and levofloxacin hemihydrate mixture in aqueous and additive media.

The investigation of the micellization of a mixture of cetylpyridinium bromide (CPB) and levofloxacin hemihydrate (LFH) was carried out by a conductivity technique in aqueous and aq. additive mixtures, including NaCl, NaOAc, NaBenz, 4-ABA, and urea. The aggregation behavior of the CPB + LFH mixture was studied considering the variation in additive contents and the change in experimental temperature.

Leveraging artificial intelligence in the fight against infectious diseases.

Despite advances in molecular biology, genetics, computation, and medicinal chemistry, infectious disease remains an ominous threat to public health. Addressing the challenges posed by pathogen outbreaks, pandemics, and antimicrobial resistance will require concerted interdisciplinary efforts. In conjunction with systems and synthetic biology, artificial intelligence (AI) is now leading to rapid progress, expanding anti-infective drug discovery, enhancing our understanding of infection biology, and accelerating the development of diagnostics.

Scientific exploration of challenging planetary analog environments with a team of legged robots.

The interest in exploring planetary bodies for scientific investigation and in situ resource utilization is ever-rising. Yet, many sites of interest are inaccessible to state-of-the-art planetary exploration robots because of the robots' inability to traverse steep slopes, unstructured terrain, and loose soil. In addition, current single-robot approaches only allow a limited exploration speed and a single set of skills.

Computational Design of a Lantern Organic Framework.

This study employed a computational quantum chemistry approach to design lantern organic framework (LOF) materials. Using the density functional theory method with the B3LYP-D3/6-31+G(d) level theory, novel lantern molecules ranging from two to eight bridges made of sp and sp carbon atoms to connect circulene bases that have phosphorous or silicon as anchor atoms were made. It was found that five-sp-carbon and four-sp-carbon bridges are optimal candidates for constructing the lantern framework in the vertical direction.

Magnesium oxide nanoparticles modified biochar derived from tea wastes for enhanced adsorption of o-chlorophenol from industrial wastewater.

In this work, magnesium oxide nanoparticles supported biochar derived from tea wastes (MgO@TBC) was prepared as an effective adsorbent for removing hazardous o-chlorophenol (o-CP) from industrial wastewater. The surface area, porous structure, surface functional groups and surface charge of tea waste biochar (TBC) significantly enhanced after the modification process. The best uptake performance of o-CP was found at pH = 6.