Improving protein-ligand docking and screening accuracies by incorporating a scoring function correction term.

Scoring functions are important components in molecular docking for structure-based drug discovery. Traditional scoring functions, generally empirical- or force field-based, are robust and have proven to be useful for identifying hits and lead optimizations. Although multiple highly accurate deep learning- or machine learning-based scoring functions have been developed, their direct applications for docking and screening are limited.

Flow-Enhanced Flexible Microcomb Printing of Organic Solar Cells.

Scalable and roll-to-roll compatible processing methods have become pressing needs to transfer organic solar cells (OSCs) to realistic energy sources. Herein a new fabrication method of flexible microcomb printing is proposed. The microcomb is based on a PET sheet micromachined into comb teeth by a laser marker.

Polymer Acceptors for High-Performance All-Polymer Solar Cells.

All-polymer solar cells (all-PSCs) have attracted considerable attention owing to their pronounced advantages of excellent mechanical flexibility/stretchability and greatly enhanced device stability as compared to other types of organic solar cells (OSCs). Thanks to the extensive research efforts dedicated to the development of polymer acceptors, all-PSCs have achieved remarkable improvement of photovoltaic performance, recently. This review summarizes the recent progress of polymer acceptors based on the key electron-deficient building blocks, which include bithiophene imide (BTI) derivatives, boron-nitrogen coordination bond (B←N)-incorporated (hetero)arenes, cyano-functionalized (hetero)arenes, and fused-ring electron acceptors (FREAs).

Integrated Afterglow and Self-Trapped Exciton Emissions in Hybrid Metal Halides for Anti-Counterfeiting Applications.

0D hybrid metal halides (0D HMHs) are considered to be promising luminescent emitters. 0D HMHs commonly exhibit self-trapped exciton (STE) emissions originating from the inorganic metal halide anion units. Exploring and utilizing the emission features of the organic cation units in 0D HMHs is highly desired to enrich their optical properties as multifunctional luminescent materials.

Hexagonal PtBi Intermetallic Inlaid with Sub-Monolayer Pb Oxyhydroxide Boosts Methanol Oxidation.

Engineering multicomponent nanocatalysts is effective to improve electrocatalysis in many applications, yet it remains a challenge in constructing well-defined multimetallic active sites at the atomic level. Herein, the surface inlay of sub-monolayer Pb oxyhydroxide onto hexagonal PtBi intermetallic nanoplates with intrinsically isolated Pt atoms to boost the methanol oxidation reaction (MOR) is reported. The well-defined PtBi@6.

Detection of Kidney Dysfunction through Magnetic Resonance Imaging with Renal-Clearable Gadolinium Nanoprobes.

Kidney dysfunction is a clinical syndrome that can subsequently result in lethal kidney failure. The exploration of emerging bioimaging contrast agents with translational potential is highly challenging for a feasible diagnosis of kidney dysfunction. Herein, a class of renal-clearable gadolinium nanoparticles (Gd@PEG NPs) with an ultrasmall size of ∼5 nm, good monodispersity, and relaxivity are synthesized using mesoporous silica nanoparticles as the template.

Big data for human security: The case of COVID-19.

The COVID-19 epidemic has changed the world dramatically since societies are changing their behaviour according to the new normal, which comes along with numerous challenges and uncertainties. These uncertainties have led to instabilities in several facets of society, most notably health, economy and public order. Measures to contain the pandemic by governments have occasionally met with increasing discontent from societies and have triggered social unrest, imposing serious threats to human security.

Dynamics of severe accidents in the oil & gas energy sector derived from the authoritative ENergy-related severe accident database.

Organized into a global network of critical infrastructures, the oil & gas industry remains to this day the main energy contributor to the world's economy. Severe accidents occasionally occur resulting in fatalities and disruption. We build an oil & gas accident graph based on more than a thousand severe accidents for the period 1970-2016 recorded for refineries, tankers, and gas networks in the authoritative ENergy-related Severe Accident Database (ENSAD).

Chiral Nanoparticles with Enhanced Thermal Stability of Chiral Structures through Alloying.

Metallic chiral nanoparticles (CNPs) promisingly function as asymmetric catalysts but lack an important study in thermal stability of optical activity that stems from metastable chiral lattices. In this work, annealing is applied to silver (Ag) CNPs, fabricated by glancing angle deposition (GLAD), and causes elimination of optical activity at 200 °C, mainly ascribed to chiral-to-achiral lattice transformation. The Ag CNPs are remarkedly enhanced in thermal stability through an alloying with aluminum (Al) via layer-by-layer GLAD to generate binary Ag Al CNPs composed of solid-state liquids, whose optical activity vanishes at 700 °C.

Structure, reactivity and luminescence studies of triphenylsiloxide complexes of tetravalent lanthanides.

Among the 14 lanthanide elements (Ce-Lu), until recently, the tetravalent oxidation state was readily accessible in solution only for cerium while Pr(iv), Nd(iv), Dy(iv) and Tb(iv) had only been detected in the solid state. The triphenylsiloxide ligand recently allowed the isolation of molecular complexes of Tb(iv) and Pr(iv) providing an unique opportunity of investigating the luminescent properties of Ln(iv) ions. Here we have expanded the coordination studies of the triphenylsiloxide ligand with Ln(iii) and Ln(iv) ions and we report the first observed luminescence emission spectra of Pr(iv) complexes which are assigned to a ligand-based emission on the basis of the measured lifetime and computational studies.

A holistic genome dataset of bacteria, archaea and viruses of the Pearl River estuary.

Estuaries are one of the most important coastal ecosystems. While microbiomes and viromes have been separately investigated in some estuaries, few studies holistically deciphered the genomes and connections of viruses and their microbial hosts along an estuarine salinity gradient. Here we applied deep metagenomic sequencing on microbial and viral communities in surface waters of the Pearl River estuary, one of China's largest estuaries with strong anthropogenic impacts.

Phase transitions in intrinsic magnetic topological insulator with high-frequency pumping.

In this work, we investigate the topological phase transitions in an effective model for a topological thin film with high-frequency pumping. In particular, our results show that the circularly polarized light can break the time-reversal symmetry and induce the quantum anomalous Hall insulator (QAHI) phase. Meanwhile, the bulk magnetic moment can also break the time-reversal symmetry.

A coordination cage hosting ultrafine and highly catalytically active gold nanoparticles.

Ultrafine metal nanoparticles (MNPs) with size <2 nm are of great interest due to their superior catalytic capabilities. Herein, we report the size-controlled synthesis of gold nanoparticles (Au NPs) by using a thiacalixarene-based coordination cage CIAC-108 as a confined host or stabilizer. The Au NPs encapsulated within the cavity of CIAC-108 (Au@CIAC-108) show smaller size (∼1.

On sums of coefficients of polynomials related to the Borwein conjectures.

Recently, Li (Int J Number Theory, 2020) obtained an asymptotic formula for a certain partial sum involving coefficients for the polynomial in the First Borwein conjecture. As a consequence, he showed the positivity of this sum. His result was based on a sieving principle discovered by himself and Wan (Sci China Math, 2010).

A High Conductivity 1D π-d Conjugated Metal-Organic Framework with Efficient Polysulfide Trapping-Diffusion-Catalysis in Lithium-Sulfur Batteries.

The shuttling behavior and sluggish conversion kinetics of the intermediate lithium polysulfides (LiPS) represent the main obstructions to the practical application of lithium-sulfur batteries (LSBs). Herein, a 1D π-d conjugated metal-organic framework (MOF), Ni-MOF-1D, is presented as an efficient sulfur host to overcome these limitations. Experimental results and density functional theory calculations demonstrate that Ni-MOF-1D is characterized by a remarkable binding strength for trapping soluble LiPS species.

Influence of Fluorine Substitution on the Photovoltaic Performance of Wide Band Gap Polymer Donors for Polymer Solar Cells.

The design and development of wide band gap (WBG) polymer donors are critical for achieving high power conversion efficiencies (PCEs) in polymer solar cells. In this work, four WBG polymer donors, Q4, Q5, Q6, and Q7, with different numbers and positions of fluorine substitution ( = 0, 2, 2, and 4, respectively) were prepared, and the effect of fluorination on their photovoltaic performance was systematically investigated. When blended with a small-molecule electron acceptor MeIC, the devices based on Q4, Q5, Q6, and Q7 showed PCEs of 10.

Recent Development of Probiotic for Treating Human Diseases.

is a non-spore-forming, Gram-positive, anaerobic probiotic actinobacterium and commonly found in the gut of infants and the uterine region of pregnant mothers. Like all probiotics, confer health benefits on the host when administered in adequate amounts, showing multifaceted probiotic effects. Examples include and , common strains employed to prevent and treat gastrointestinal disorders, including intestinal infections and cancers.

CRISPR/Cas-Based Genome Editing for Human Gut Commensal Species.

is the most abundant genus in the human gut microbiome and has been increasingly used as model organisms for studying the function and ecology of the gut microbiome. However, genome editing tools for such commensal gut microbes are still lacking. Here we developed a versatile, highly efficient CRISPR/Cas-based genome editing tool that allows markerless gene deletion and insertion in human gut species.

Regulation of cytokinin biosynthesis using PtRD26 -IPT module improves drought tolerance through PtARR10-PtYUC4/5-mediated reactive oxygen species removal in Populus.

Drought is a critical environmental factor which constrains plant survival and growth. Genetic engineering provides a credible strategy to improve drought tolerance of plants. Here, we generated transgenic poplar lines expressing the isopentenyl transferase gene (IPT) under the driver of PtRD26 promoter (PtRD26 -IPT).

Polyoxometalate-Assisted Assembly of Pearl-Chain-Like Cyanide-Bridged Single-Chain Magnets.

The introduction of Keggin-type POMs of [PMoO] or [SiWO] as counteranions into the Fe-M cyanometalate system afforded three chain complexes: [(Tp*)Fe(CN)Ni(DMF)]{[(Tp*)Fe(CN)Ni(DMF)(HO)]Ni(DMF)}[PMoO]·14DMF (, Tp*= hydridotris(3,5-dimethylpyrazol-1-yl)borate) and {[(Tp*)Fe(CN)M(DMF)(HO)]M(DMF)}[SiWO]·3DMF (, M = Ni; , M = Co). Complex contains both discrete cationic [FeNi] squares and less-studied {FeNi} pearl chains, namely 3,2-chains, while and consist of pure 3,2-chains due to the replacement of [PMoO] with [SiWO] bearing one more negative charge. Magnetic studies revealed that all of the complexes exhibit single-chain-magnet (SCM) behaviors with the effective thermal barriers of Δ/ = 61.

FedVoting: A Cross-Silo Boosting Tree Construction Method for Privacy-Preserving Long-Term Human Mobility Prediction.

The prediction of human mobility can facilitate resolving many kinds of urban problems, such as reducing traffic congestion, and promote commercial activities, such as targeted advertising. However, the requisite personal GPS data face privacy issues. Related organizations can only collect limited data and they experience difficulties in sharing them.

Optofluidic Resonance of a Transparent Liquid Jet Excited by a Continuous Wave Laser.

We report a new optofluidic resonating phenomenon that naturally links the optical radiation pressure, total internal reflection, capillary wave, and Rayleigh-Plateau instability together. When a transparent liquid jet is radiated by a focused continuous wave laser beam, the highly ordered periodic jet breakup is unexpectedly triggered and maintained. The capillary wave enables the liquid-gas interface to serve as a rotating mirror reflecting the laser beam in a wide range of angles, including the critical angle for total internal reflection.

Natural vs. Synthetic Phosphate as Efficient Heterogeneous Compounds for Synthesis of Quinoxalines.

Natural phosphate (NP) and synthetic fluorapatite phosphate (SFAP) were proposed as stable, inexpensive, readily available and recyclable catalysts for the condensation of 1,2-diamines with 1,2-dicarbonyls in methanol to afford quinoxaline at room temperature. NP provided as high as 92-99% yield for quinoxalines in short reaction times (i.e.

Evaluation of the Anti-Inflammatory and Anti-Oxidative Effects of Therapeutic Human Lactoferrin Fragments.

Chronic inflammation is considered a pressing health issue that needs resolving. Inflammatory disease such as inflammatory bowel disease requires a long-term medical regimen to prevent disease progression. Conventionally, lactoferrin is used to treat mild gastrointestinal tract and skin inflammation.

Curved display based on programming origami tessellations.

Curved displays have recently become very popular, with wide applications for both industry and consumers. However, built upon initially flat films, most flexible displays are often incompatible with general nondevelopable surfaces. In this paper, we report a method for producing curved displays of nondevelopable shapes by using a structure-mechanics-inspired functional optimization method to design tessellation patterns that fold into the desired shapes.