A5034730184- Free Radicals and Antioxidants
- interferon and immune responses
- Organic Chemistry Cycloaddition Reactions
- DNA and Nucleic Acid Chemistry
- Chemical Reaction Mechanisms
- Molecular Junctions and Nanostructures
- Computational Drug Discovery Methods
- Photochemistry and Electron Transfer Studies
- RNA and protein synthesis mechanisms
- Cyclopropane Reaction Mechanisms
- Catalytic C–H Functionalization Methods
- Advanced biosensing and bioanalysis techniques
- Machine Learning in Materials Science
- N-Heterocyclic Carbenes in Organic and Inorganic Chemistry
- Pelvic floor disorders treatments
- Cancer Research and Treatments
- Pharmaceutical and Antibiotic Environmental Impacts
- Medicinal Plant Pharmacodynamics Research
- Translation Studies and Practices
- Asymmetric Synthesis and Catalysis
- Synthesis and Catalytic Reactions
- Oxidative Organic Chemistry Reactions
- Electrochemical sensors and biosensors
- Cell death mechanisms and regulation
- Cytokine Signaling Pathways and Interactions
Sichuan University
2014-2025
State Key Laboratory of Biotherapy
2018-2025
Shandong Institute of Automation
2024
University of Chinese Academy of Sciences
2024
Nanjing Tech University
2023-2024
Hong Kong Baptist University
2024
Union Hospital
2024
Huazhong University of Science and Technology
2024
Samsung (South Korea)
2024
IBM (United States)
2024
The retrieval of hit/lead compounds with novel scaffolds during early drug development is an important but challenging task. Various generative models have been proposed to create drug-like molecules. However, the capacity these design wet-lab-validated and target-specific molecules has hardly verified. We herein propose a deep learning (GDL) model, distribution-learning conditional recurrent neural network (cRNN), generate tailor-made virtual compound libraries for given biological targets....
Chemical absorption using aqueous amine-based solutions is the leading method for large-scale CO2 capture in industrial plants. This technology, however, still faces many challenges, particular high-energy requirements solvent regeneration, which limit economic viability of technology. To guide development more energy-efficient amine solvents, this work studied effect molecular characteristics diamines, including carbon chain length and type amino functional group, on desorption...
Abstract The carbene triel bond is predicted and characterized by theoretical calculations. C lone pair of N‐heterocyclic carbenes (NHCs) allowed to interact with the central atom TrR 3 (Tr = B Al; R H, F, Cl, Br). ensuing very strong, an interaction energy nearly 90 kcal/mol. Replacement that either N or Si weakens binding. strengthened electron‐withdrawing substituents on atom, reverse occurs substitution NHC. However, these effects do not strictly follow typical pattern F > Cl Br....
The binding affinity of aptamers to targets has a crucial role in the pharmaceutical and biosensing effects. Despite diverse post-systematic evolution ligands by exponential enrichment (post-SELEX) modifications explored aptamer optimization, accurate prediction high-affinity modification strategies remains challenging. Sclerostin, which antagonizes Wnt signaling pathway, negatively regulates bone formation. Our screened sclerostin was previously shown exert anabolic potential. In current...
N-heterocyclic carbenes (NHCs) are important ligands in organometallic catalytic reactions. This study focuses on the halogen bonds with NHCs as electron donors. The results show that better donors bonds. Our interest is how to make a bond having partially covalent property, which depends strength of bonding. property bonding related nature donor. Iodine favourable form than chlorine and bromine. greatly affected by substituents. Strong electron-donating groups could reinforce attribute...
A transition-metal-free aerobic oxidative selective C–C bond-cleavage reaction in primary and secondary heteroaryl alcohols is reported. This was highly efficient tolerated various alcohols, generating a carboxylic acid derivative neutral heteroaromatic compound. Experimental studies combined with density functional theory calculations revealed the mechanism underlying bond cleavage. strategy also provides an alternative simple approach to carboxylation reaction.
In this study, we developed a novel self-catalytic oxidation system involving peroxymonosulfate (PMS) and permanganate (KMnO 4 ), named as CUPP, to efficiently mineralize sulfamethoxazole (SMX) in groundwater.
Doyle et al. [J. Am. Chem. Soc. 2013, 135, 1244−1247] recently reported an efficient catalyst-controlled chemoselectivity of competitive 1,2-C→C, −O→C, and −N→C migrations from β-methylene-β-silyloxy-β-amido-α-diazoacetates using dirhodium or copper catalysts. With the aid density functional theory calculations, present study systematically probed mechanism aforementioned reactions origins chemoselectivity. Similar to method in literature, simplified catalyst models Rh2(O2CH)4...
Density functional theory was used to study mechanism of transamidation carboxamides with amines catalysed by <sc>l</sc>-proline in three different solvents.
Ride-sharing services, such as ride-hailing and carpooling, have become attractive travel patterns for worldwide users. Due to the high dynamic topology, heterogeneous wireless communication mode, centralization, Internet of Vehicles (IoV) is much more vulnerable security issues privacy theft, single point failure, data island, unauthorized access, resulting in great risks, while ride-sharing services provide convenience. Blockchain technology used solve problems IoV has a current research...
This study aims to investigate the toughening effects of rubber and thermoplastic particles on epoxy resin (EP), understand mechanism underlying their synergistic effect. For this purpose, three EP systems were prepared using diglycidyl ether bisphenol-A (DGEBA) (E-54) 4,4-Diamino diphenyl methane (Ag-80) as matrix resin, 4,4-diaminodiphenyl sulfone (DDS) a curing agent, phenolphthalein poly (aryl ketone) (PEK-C) carboxyl-terminated butyl liquid (CTBN) agents. These are classified an...
The origin of enantioselectivity in the dirhodium-catalyzed [3 + 2]-cycloaddition nitrone and vinyldiazoacetate has been investigated using dispersion-corrected density functional theory. Taking a more realistic account bulky ligands models dirhodium catalyst when investigating its catalytic behavior is crucial for describing effects resulting from high level asymmetric induction. More than one active site can be located extra reactivity provided by an electron-donation interaction between...
To explore the molecular mechanism of carbon catabolite derepression in Lactobacillus fermentum 1001 when this strain consumed xylose and glucose simultaneously.The transcriptional level ccpAf was measured by real-time qPCR, revealing that transcribed mRNA normally Lact. 1001. The gene could complement ccpA-deficiency a Lactococcus lactis mutant. Moreover, phosphofructokinase from delbrueckii subsp. bulgaricus ATCC 11842 expressed 1001, recombinant preferred to fructose rather than xylose....
The thermodynamics of proton‐coupled electron transfer (PCET) in weakly coupled organic pseudobases was investigated using 2,7‐dimethyl‐9‐hydroxy‐9‐phenyl‐10‐tolyl‐9,10‐dihydroacridine (AcrOH) and 6‐phenylphenanthridinol (PheOH) as model compounds. Pourbaix diagrams for two compounds were constructed the oxidation potentials pK a values obtained, respectively, from cyclic voltammetry photometric titrations. Our comparative study reveals importance having redox active –N center closer to –OH...
The 1,3-dipolar cycloaddition reaction between pyridazinium dicyanomethanide 1 and ethyl vinyl ketone (EVK) has been reported to be a concerted mechanism based on gas-phase ab initio calculations. Our current investigation of this in water, methanol, acetonitrile, H2O-CH3CN, CH3OH-CH3CN mixtures using novel two-dimensional potentials mean force (2-D PMF) calculations coupled QM/MM simulations predicts an alternative free energy surface that supports stepwise mechanism. results for the...
Polyethersulfone (PES) has outstanding thermal and dimensional stability. It is considered an engineering thermoplastic. However, its high coefficient of expansion (CTE) hinders use in automobiles, microelectronics, flexible display areas. To overcome (CTE), recent studies have focused on reducing CTE improving mechanical properties by adding nano-sized fillers or materials. The addition nanofiller nanofibrils to the PES matrix often a positive effect properties, making it substrate. obtain...
The current enterprise information architecture is becoming more complex. As a result, user business data lost or destroyed, services are interrupted, and systems crash, all of which harm users’ businesses. These factors include equipment failure, network attacks, human error. Data disaster recovery has become an important method to ensure the sustainability business. It inevitable trend toward technologies that “business in cloud, cloud recovery, multi-cloud recovery.” Traditional...
This paper proposes an overlapped code division multiple access (OVCDMA) system where each user is assigned a unique convolutional spreading and all the users channel simultaneously. Node error probability symbol upper bounds of OVCDMA in Gaussian are derived based on random coding arguments. The former one ensures existence dedicated to M-ary (M>2) modulation later tight for moderate signal-to-noise ratio. In addition, simulation results show that rate gets lower by increasing length....
The mechanism of the DABCO-catalyzed vinylogous Henry reaction isatin with 3,5-dimethyl-4-nitroisoxazole and solvent effects on it have been investigated using density functional theory (DFT) methods QM/MM Monte Carlo (MC) simulation under "on-water" conditions as well in methanol THF solutions. DFT calculations concluded that Path A, which DABCO directly catalyzes 1a 2 water, is most favorable first step, proton transfer process, rate-determining step for reaction. For roles solvents...