117 Result(s)
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Article
Open AccessLVPocket: integrated 3D global-local information to protein binding pockets prediction with transfer learning of protein structure classification
Previous deep learning methods for predicting protein binding pockets mainly employed 3D convolution, yet an abundance of convolution operations may lead the model to excessively prioritize local information, ...
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Article
AI for organic and polymer synthesis
Recent years have witnessed the transformative impact from the integration of artificial intelligence with organic and polymer synthesis. This synergy offers innovative and intelligent solutions to a range of ...
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Article
Enhancement of poly‑γ‑l‑diaminobutanoic acid production in Bacillus pumilus by repeated pH shocks
This study investigated the effect of pH on poly-γ-l-diaminobutanoic acid (γ-PAB) production by Bacillus pumilus in batch fermentation. In the natural fermentation where pH was not controlled, pH decreased from i...
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Analysis of formation mechanism of crystal form I in isotactic polybutene-1 based on a melting memory method
In this paper, the melting memory effect generated by a novel cyclic thermal treatment protocol with form II as “seeds” on the polymorphic transformation in isotactic polybutylene-1(iPB-1) was investigated. Po...
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Article
Structural Properties of Ions and Polyelectrolytes in Aqueous Solutions under External Electric Fields: The Sign Effect
We utilize molecular dynamics simulations to investigate the microstructures of ions and polyelectrolytes in aqueous solutions under external electric fields. By focusing on the multi-body interactions between...
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Article
Enhanced ε‑poly‑l‑lysine production in Streptomyces species by combining interspecific hybridization with multiple antibiotic resistance
To improve the ε-PL production in wild-type strains of Streptomyces. albulus, Streptomyces. noursei, Streptomyces. rochei and Streptomyces. yunnanensis, the interspecific hybridization based on protoplast fusion ...
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Introducing molecular imprinting onto nanozymes: toward selective catalytic analysis
The discovery of enzyme-like catalytic characteristics in nanomaterials triggers the generation of nanozymes and their multifarious applications. As a class of artificial mimetic enzymes, nanozymes are widely ...
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Folic acid alleviated oxidative stress-induced telomere attrition and inhibited apoptosis of neurocytes in old rats
Oxidative stress has been reported to cause telomere attrition, which triggers cell apoptosis. Apoptosis of neurocytes may play an essential role in the pathogenesis of neurodegenerative diseases. This study h...
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Open AccessCobdock: an accurate and practical machine learning-based consensus blind docking method
Probing the surface of proteins to predict the binding site and binding affinity for a given small molecule is a critical but challenging task in drug discovery. Blind docking addresses this issue by performin...
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Rhodium-catalyzed enantioselective annulation of N-phenoxyacetamides with 1,3-dienes
Chiral dihydrobenzofuran is a valuable synthetic fragment in both medicinal and organic chemistry. Efficient rhodium(III)-catalyzed chemoselective and enantioselective C-H functionalization/[3+2] annulation of N-...
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The association of obesity-related dietary patterns and main food groups derived by reduced-rank regression with cardiovascular diseases incidence and all-cause mortality: findings from 116,711 adults
Research about using reduced-rank regression (RRR) to simultaneously study the effects of both individual and combined consumption of foods on cardiovascular diseases (CVD) is scarce.
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Determination of 3,5-dihydroxy-4-methoxybenzyl alcohol (DHMBA) in shellfish by UPLC-QqQ/MS and evaluation of matrix effect
3,5-Dihydroxy-4-methoxybenzyl alcohol (DHMBA) has been considered a prominent active compound in shellfish, while its confirmatory analysis method in shellfish has not been well identified. In this study, a UP...
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Article
Purification, Structural Characterization, Antioxidant and Emulsifying Capabilities of Exopolysaccharide Produced by Rhodococcus qingshengii QDR4-2
Rhodococcus bacteria possess excellent capabilities to synthesize biomolecules, and some of their metabolites have been investigated and applied. However, there is a scarcity of data on the structure and applica...
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Kinetic resolution of planar chiral metallocenes using Rh-catalysed enantioselective C–H arylation
Planar chiral metallocenes have found application in the fields of asymmetric catalysis, medicinal chemistry and materials science. Asymmetric C–H functionalisation provides an efficient synthetic route to sub...
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Structurally defined anti-π-allyliridium complexes catalyse Z-retentive asymmetric allylic alkylation of oxindoles
The enantioselective synthesis of chiral Z-olefins is an important but challenging topic in organic chemistry. Iridium-catalysed Z-retentive asymmetric allylic substitution reactions have recently emerged as a pr...
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Article
Enantioselective oxidation of unactivated C–H bonds in cyclic amines by iterative docking-guided mutagenesis of P450BM3 (CYP102A1)
Selective oxidation of ring C–H bonds is an attractive route to functionalized cyclic amines, which are versatile intermediates in drug synthesis and important fragment molecules in drug discovery. Here we rep...
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Article
The influence of overcharge and discharge rate on the thermal safety performance of lithium-ion battery under low air pressure
In order to explore the thermal runaway (TR) law of overcharged lithium-ion batteries (LIBs) in aviation environment, the effects of air pressure on the TR behavior of overcharged pouch LIBs with different cha...
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Tuning the structure and electrochemical performance of pinecone-derived porous carbon for potassium-ion battery anodes using molten ZnCl2
The development of K-ion batteries requires a suitable carbon anode material. In this study, a porous carbon anode material was prepared from a renewable and abundant resource: pinecones. The source material w...
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Article
SmI2-mediated enantioselective reductive dearomatization of non-activated arenes
Arenes are fundamental feedstocks for many chemical processes within organic synthesis. The dearomatization of arenes, especially non-activated benzene derivatives, has long been recognized as an important syn...
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Cascade asymmetric dearomative cyclization reactions via transition-metal-catalysis
Catalytic asymmetric dearomatization (CADA) reactions offer an efficient strategy for directly converting aromatic compounds into chiral cyclic molecules. Cascade dearomative cyclization reactions are an impor...
