Evaluations of the Perturbation Resistance of the Deep-Learning-Based Ligand Conformation Optimization Algorithm.

In recent years, the deep learning (DL) technique has rapidly developed and shown great success in scoring the protein-ligand binding affinities. The protein-ligand conformation optimization based on DL-derived scoring functions holds broad application prospects, for instance, drug design and enzyme engineering. In this study, we evaluated the robustness of a DL-based ligand conformation optimization protocol (DeepRMSD+Vina) for optimizing structures with input perturbations by examining the predicted ligand binding poses and scoring.

Hyperbolic response and low-frequency ultra-flat plasmons in inhomogeneous charge-distributed transition-metal monohalides.

Plasmon, the collective oscillations of free electron gas in materials, determines the long-wavelength excitation spectrum and optical response, are pivotal in the realm of nanophotonics and optoelectronics. In this study, using the first-principles calculations, we systematically investigated the dielectric response and plasmon properties of bulk transition-metal monohalides MXs (M = Zr, Mo; X = Cl, F). Due to the strong electronic anisotropy, MXs exhibit a broadband type-II hyperbolic response and direction-dependent plasmon modes.

Multiferroic properties and giant piezoelectric effect of a 2D Janus WOF monolayer.

Materials possessing both ferroelectricity and ferromagnetism are regarded as ideal candidates for electronic devices, such as nonvolatile memories. Based on first-principles calculations, we systematically studied the crystal structure, electronic structure as well as magnetic, piezoelectric and ferroelectric properties of a two-dimensional van der Waals WOF monolayer material. The WOF monolayer was found to possess a robust square crystal structure, exhibiting exceptional stability and mechanical resilience.

Two-dimensional phosphorus carbides (β-PC) as highly efficient metal-free electrocatalysts for lithium-sulfur batteries: a first-principles study.

Li-S batteries are considered as the next-generation batteries due to their exceptional theoretical capacity. However, their practical application is hampered by the shuttling effects of lithium polysulfides (LiPSs) and the sluggish LiS decomposition, particularly the slow conversion from LiS to LiS. Addressing these challenges, the quest for effective catalysts that can accelerate the conversion of LiPSs and enhance the performance of Li-S batteries is crucial.

Hydrogen sulfide maintains mitochondrial homeostasis and regulates ganoderic acids biosynthesis by SQR under heat stress in Ganoderma lucidum.

Hydrogen sulfide (HS) has recently been recognized as an important gaseous transmitter with multiple physiological effects in various species. Previous studies have shown that HS alleviated heat-induced ganoderic acids (GAs) biosynthesis, an important quality index of Ganoderma lucidum. However, a comprehensive understanding of the physiological effects and molecular mechanisms of HS in G.

The CBS/HS signalling pathway regulated by the carbon repressor CreA promotes cellulose utilization in Ganoderma lucidum.

Cellulose is an important abundant renewable resource on Earth, and the microbial cellulose utilization mechanism has attracted extensive attention. Recently, some signalling molecules have been found to regulate cellulose utilization and the discovery of underlying signals has recently attracted extensive attention. In this paper, we found that the hydrogen sulfide (HS) concentration under cellulose culture condition increased to approximately 2.

Organic-Inorganic Heterointerface-Expediting Electron Transfer Realizes Efficient Plasmonic Catalytic Sterilization via a Carbon-Dot Nanozyme.

Plasmonic nanozymes bring enticing prospects for catalytic sterilization by leveraging plasmon-engendered hot electrons. However, the interface between plasmons and nanozymes as the mandatory path of hot electrons receives little attention, and the mechanisms of plasmonic nanozymes still remain to be elucidated. Herein, a plasmonic carbon-dot nanozyme (FeCG) is developed by electrostatically assembling catalytic iron-doped carbon dots (Fe-CDs) with plasmonic gold nanorods.

Spin Effect to Regulate the Electronic Structure of Ir─Fe Aerogels for Efficient Acidic Water Oxidation.

"Spin" has been recently reported as an important degree of electronic freedom to promote catalysis, yet how it influences electronic structure remains unexplored. This work reports the spin-induced orbital hybridization in Ir─Fe bimetallic aerogels, where the electronic structure of Ir sites is effectively regulated by tuning the spin property of Fe atoms. The spin-optimized electronic structure boosts oxygen evolution reaction (OER) electrocatalysis in acidic media, resulting in a largely improved catalytic performance with an overpotential of as low as 236 mV at 10 mA cm.

Glsirt1-mediated deacetylation of GlCAT regulates intracellular ROS levels, affecting ganoderic acid biosynthesis in Ganoderma lucidum.

Lysine acetylation is a reversible, dynamic protein modification regulated by lysine acetyltransferases and deacetylases. However, in Basidiomycetes, the extent of lysine acetylation of nonhistone proteins remains largely unknown. Recently, we identified the deacetylase Glsirt1 as a key regulator of the biosynthesis of ganoderic acid (GA), a key secondary metabolite of Ganoderma lucidum.

GlPRMT5 inhibits GlPP2C1 via symmetric dimethylation and regulates the biosynthesis of secondary metabolites in Ganoderma lucidum.

PRMT5, a type II arginine methyltransferase, is involved in transcriptional regulation, RNA processing and other biological processes and signal transduction. Secondary metabolites are vital pharmacological compounds in Ganoderma lucidum, and their content is an important indicator for evaluating the quality of G. lucidum.

Improved bioavailability and antioxidation of β-carotene-loaded biopolymeric nanoparticles stabilized by glycosylated oat protein isolate.

The limited bioavailability of β-carotene hinders its potential application in functional foods, despite its excellent antioxidant properties. Protein-based nanoparticles have been widely used for the delivery of β-carotene to overcome this limitation. However, these nanoparticles are susceptible to environmental stress.

Oat protein isolate- β-glucan conjugate nanoparticles bound to β-carotene effectively alleviate immunosuppression by regulating gut microbiota.

Individuals with immune disorders cannot establish an adequate defense to pathogens, leading to gut microbiota dysbiosis. β-Carotene can regulate immune response, but its bioavailability is very low. Herein, we developed a glycosylated oat protein-based nanoparticle to improve the application of β-carotene for mitigating cyclophosphamide-induced immunosuppression and gut microbiota imbalance in mice.

Electron Lock Manipulates the Catalytic Selectivity of Nanozyme.

Nanomaterials with enzyme-mimicking functions, termed nanozymes, offer attractive opportunities for biocatalysis and biomedicine. However, manipulating nanozyme selectivity poses an insurmountable hurdle. Here, we propose the concept of an energy-governed electron lock that controls electron transfer between nanozyme and substrates to achieve selectivity manipulation of enzyme-like catalysis.

Inverted Lowest Singlet and Triplet Excitation Energy Ordering of Graphitic Carbon Nitride Flakes.

In organic light-emitting diodes (OLEDs), only 25% of electrically generated excitons are in a singlet state, , and the remaining 75% are in a triplet state, . In thermally activated delayed fluorescence (TADF) chromophores the transition from the nonradiative state to the radiative state can be thermally activated, which improves the efficiency of OLEDs. Chromophores with inverted energy ordering of and states, < , are superior to TADF chromophores, thanks to the absence of an energy barrier for the transition from to .

Valley manipulation by sliding-induced tuning of the magnetic proximity effect in heterostructures.

Spontaneous valley polarization, resulting from the magnetic proximity effect, holds tremendous potential for information processing and storage. This effect is highly sensitive to the interfacial electronic properties, encompassing both charge transitions and spin configurations. In this study, we propose the manipulation of valley splitting by leveraging the tunable magnetic proximity effect through sliding an inversion-symmetric antiferromagnetic (AFM-I) monolayer within a TMD/AFM-I/TMD heterostructure.

Biotechnology of Edible Fungi.

Edible fungi are generally defined as macrofungi with large fruiting bodies that may be consumed by humans and are commonly referred to as mushrooms [...

PRMT5 regulates the polysaccharide content by controlling the splicing of thaumatin-like protein in .

PRMT5 contributes to secondary metabolite biosynthesis in . However, the mechanism through which PRMT5 regulates the biosynthesis of secondary metabolites remains unclear. In the current study, silencing led to a significant decrease in the biosynthesis of polysaccharides from through the action of the alternative splicing of .

The transcription factor GCN4 contributes to maintaining intracellular amino acid contents under nitrogen-limiting conditions in the mushroom Ganoderma lucidum.

Background: Edible mushrooms are delicious in flavour and rich in high-quality protein and amino acids required by humans. A transcription factor, general control nonderepressible 4 (GCN4), can regulate the expression of genes involved in amino acid metabolism in yeast and mammals. A previous study revealed that GCN4 plays a pivotal role in nitrogen utilization and growth in Ganoderma lucidum.

Deciphering the Influence of Anionic Electrons of Surface-Functionalized Two-Dimensional Electrides in Lithium-Sulfur Batteries.

Using transition metal compounds as sulfur hosts is regarded as a promising approach to suppress the polysulfide shuttle and accelerate redox kinetics for lithium-sulfur (Li-S) batteries. Herein, we report that a new kind of compound, electrides (exotic ionic crystalline materials in which electrons serve as anions), is efficient sulfur hosts for Li-S batteries for the first time. Based on the first-principles calculations, we found that two-dimensional (2D) electrides MC (M = Sc, Y) exhibit unprecedentedly strong binding strength toward sulfur species and surface functionalization is necessary to passivate their activity.

A numerical model for water hydration on nanosurfaces: from friction to hydrophilicity and hydrophobicity.

Fluidic transport down to the nanometer scale is of great importance for a wide range of applications such as energy harvesting, seawater desalination, and water treatment and may help to understand many biological processes. In this work, we studied the interfacial friction of liquid water on a series of nanostructures through molecular dynamics (MD) simulations. Our results reveal that the friction coefficient of the water-solid interface cannot be described using a previously reported simple function of the free energy corrugation.

Bioinspired hot-spot engineering strategy towards ultrasensitive SERS sandwich biosensor for bacterial detection.

Surface-enhanced Raman spectroscopy (SERS) sandwich biosensors have received tremendous attention in early diagnosis of bacterial infections. However, efficiently engineering nanoscale plasmonic hots pots (HS) towards ultrasensitive SERS detection still remains challenging. Herein, we propose a bioinspired synergistic HS engineering strategy to construct ultrasensitive SERS sandwich bacterial sensor (named USSB), by coupling bioinspired signal module and plasmonic enrichment module to synergistically boost the number and intensity of HS.

Function of a hydrophobin in growth and development, nitrogen regulation, and abiotic stress resistance of Ganoderma lucidum.

Fungal hydrophobins have many important physiological functions, such as maintaining hydrophobicity and affecting virulence, growth, and development. In Ganoderma lucidum, the molecular regulation mechanisms of hydrophobins in mushroom are unclear. In this study, we investigated a hydrophobin protein 1 (Hyd1) in G.

A Gene from with Similarity to of Filamentous Ascomycetes Contributes to Regulating AreA.

Fungal AreA is a key nitrogen metabolism transcription factor in nitrogen metabolism repression (NMR). Studies have shown that there are different ways to regulate AreA activity in yeast and filamentous ascomycetes, but in , how AreA is regulated is unknown. Here, a gene from with similarity to of filamentous ascomycetes was identified.

Electrokinetic transport properties of deoxynucleotide monophosphates (dNMPs) through α-phase phosphorene carbide nanochannel for electrophoretic detection.

Electrokinetic identification of biomolecules is an effective analytical method in which an electric field drives the nucleic acids, peptides, and other species through a nanoscale channel and the time of flight (TOF) is recorded. The mobilities of the molecules are determined by the water/nanochannel interface, including the electrostatic interactions, surface roughness, van der Waals interactions, and hydrogen bonding. The recently reported α-phase phosphorus carbide (α-PC) has an intrinsically wrinkled structure that can efficiently regulate the migrations of biomacromolecules on it, making it a highly promising candidate for the fabrication of nanofluidic devices for electrophoretic detection.