15 results about "Reactive center" patented technology

This invention discloses a deep defluorination agent and its application method, specifically relating to the field of defluorination agents (GMS-FS series products). It includes a valence-state switching active phase, a reaction interface building component, a dynamic electronic regulation component, and a structure adjustment and protection component. The valence-state switching active phase provides a reversible valence-state transition reaction center, achieving specific capture of fluoride ions through an electron trapping effect when interacting with them. The reaction interface building component forms a polar gradient interface layer on the surface of the defluorination agent, guiding fluoride ions to migrate towards the active center and locally enrich them, thereby improving defluorination efficiency. By constructing a rare metal valence-state switching active phase with La2O3 and UO2 as its core, combined with a polar gradient interface guiding layer and a dynamic electronic regulation mechanism, preferential migration and specific capture of fluoride ions are induced in a multi-ion coexistence environment, achieving stable deep defluorination under high salinity and highly competitive ion conditions.

The invention provides a covalent organic framework multi-claw acyl chloride suture membrane based on secondary amine sites as well as a preparation method and application thereof, and relates to the technical field of water treatment. A secondary amine site exposed in a covalent organic framework membrane skeleton is used as a reaction active center, and a multi-claw cross-linking agent with multiple acyl chloride functional groups is introduced, so that the multi-claw cross-linking agent is subjected to a directional amidation reaction between membrane layers, and a multi-point covalent stitching effect between nanosheets is realized. According to the covalent organic framework multi-claw acyl chloride suture membrane, interlayer defects are remarkably reduced, the pore channel structure is more regular, the excellent salt interception performance is achieved, the multi-claw covalent suture method is high in universality, easy and convenient to operate and high in repair degree, the membrane structure stability is remarkably improved, and the application prospect is wide. A good strategy is provided for application of the covalent organic framework membrane in salt interception in water treatment, and the application prospect is good.

The invention discloses a composite curing agent, a pMDI composite adhesive, a shaving board and a preparation method of the composite curing agent, relates to the technical field of manufacturing of curing agents for wood, and solves the problems of uncontrollable reaction rate and insufficient bonding strength. The curing agent is prepared by compounding an amino polyol intermediate, a polyethylene glycol derivative and a delayed catalyst. The invention also discloses a preparation method of the curing agent. A delayed amino reaction site is constructed through accurate regulation and control of an amine value, a hydroxyl-amino-carboxyl three-gradient reaction center is constructed, sequential control of a stage I (hydroxyl pre-crosslinking), a stage II (amino main crosslinking) and a stage III (interface bonding) is realized, and a three-stage spontaneous gradient curing reaction is formed. Through precise design of a chemical structure level and sequential control of reaction kinetics, on the premise that the performance of the pMDI adhesive is not sacrificed, the working life is remarkably prolonged, the bonding efficiency and the plate quality are improved, and an economical and feasible technical scheme is provided for formaldehyde-free production of shaving boards.

Embodiments of the present application disclose a kind of inverse synthesis method, device, electronic equipment and storage medium, belong to computer technology field.The method comprises: in the molecular graph of target product, the reaction center of target product is determined;Based on reaction center, the molecular graph of target product is segmented, and the molecular graph of at least one structural unit is obtained;At least one structural unit molecular graph is converted into connection tree;Based on the connection tree of each structural unit, the target node of each structural unit is determined;The target node of each structural unit is added on the connection tree of each structural unit, and the connection tree of the reactant corresponding to each structural unit is obtained, wherein the reactant is the substance for synthesizing target product.The method can process the connection tree of structural unit, obtain the connection tree of reactant, the processing flow is relatively simple, even if the molecular structure of target product is relatively complex, it is still applicable, so the processing efficiency of the method is higher, and the scope of application is wider.

Disclosed herein is are methods of preventing, reducing or inhibiting a viral or immune disorder, comprising administering to a subject at risk or that has acquired a viral or immune disorder an effective amount of a composition comprising a polypeptide derived from a reactive center loop of a serine protease inhibitor or a biologically active variant thereof, wherein the subject has not been administered antibiotics within at least one day of administering the composition. Also disclosed are compositions and kits for preventing, reducing or inhibiting a viral or immune disorder.

The application of flower-shaped alumina microspheres in the catalytic transfer hydrogenation of furfural to furfuryl alcohol belongs to the fields of nanomaterials and catalysis. The flower-shaped alumina microspheres utilize ionic surfactants as structure-directing agents and sodium aluminate as the aluminum source; amides are added as precipitants, and the resulting precursor is then calcined. The microsphere preparation process is mild and simple. In the catalytic transfer hydrogenation reaction, the flower-shaped alumina microspheres achieve highly selective conversion of furfural to furfuryl alcohol without the need for precious metals as reactive centers. Furthermore, the reaction does not use molecular hydrogen as a hydrogen source, resulting in low equipment requirements and promising application prospects.

The invention relates to the technical field of catalysts, in particular to a polycentric metal multi-quaternary ammonium salt bifunctional porphyrin complex catalyst based on a cyclophosphazene framework and a preparation method and application thereof.The catalyst comprises the cyclophosphazene framework, the cyclophosphazene framework is connected with a metalloporphyrin complex LA and a quaternary ammonium salt group LB through phosphorus atoms, according to the catalyst, the distance between a reaction active center and a cocatalyst is shortened and fixed, the reaction activity is greatly improved, the catalyst is particularly suitable for the reaction of propylene oxide and carbon dioxide, and the catalyst has excellent catalytic activity (TOF / h <-1 >) which can reach 106 orders of magnitude when being used for telomerization synthesis of carbon dioxide-based polyol. The number of metal centers of the complex and the number of quaternary ammonium salts can be accurately adjusted, so that catalysts with different reaction activities are obtained. The complex can be used for catalytically preparing polyhydric alcohols with ultrahigh activity while maintaining high selectivity at a high temperature.

The application provides a chemical reaction graph representation learning method and system based on reaction center modeling, and relates to the technical field of molecular representation learning. Chemical reaction data samples are acquired, and reactant molecular graphs and product molecular graphs are constructed; the reactant molecular graphs and the product molecular graphs are respectively input into a shared graph encoder to obtain corresponding graph-level representations and atom-level representations, and reaction-level relationship description information is encoded into relationship embedding to obtain a reaction-level relationship learning target; multi-task training of the encoder is performed on a reaction-level relationship learning task, a masked atom prediction task and a three-dimensional geometry denoising task; in the deployment stage, a reaction center local representation is extracted and constructed based on the trained encoder; global reaction representation and the reaction center local representation are fused to obtain a center-aware chemical reaction graph representation, which is input into a task prediction module to obtain a chemical reaction prediction result. Therefore, the representation capability of tasks such as chemical reaction classification, reaction condition prediction and reaction yield prediction is improved.

The present invention relates to methods of producing antimicrobial coatings on biomaterial substrates. The methods comprise: a) applying an inert plasma directly to a biomaterial substrate for about 1-5 minutes at a discharge power of about 60-100 watts, thereby producing an activated biomaterial, b) exposing the activated biomaterial to air for about 50 to about 100 minutes to generate hydroperoxide, hydroxyl, and / or peroxide reactive centers on the activated biomaterial, and c) placing the air-exposed activated biomaterial into an ammonium monomer solution with a concentration of about 20-50% (w / v) to induce graft polymerization, thereby initiating a free-radical surface grafting at reactive centers.

Disclosed herein is are methods of preventing, reducing or inhibiting a viral or immune disorder, comprising administering to a subject at risk or that has acquired a viral or immune disorder an effective amount of a composition comprising a polypeptide derived from a reactive center loop of a serine protease inhibitor or a biologically active variant thereof, wherein the subject has not been administered antibiotics within at least one day of administering the composition. Also disclosed are compositions and kits for preventing, reducing or inhibiting a viral or immune disorder.

The invention discloses an inverse synthesis method and device of a ring formation reaction, electronic equipment and a storage medium, and aims to solve the problems that a general inverse synthesis model is low in prediction precision of the ring formation reaction and cannot accurately capture a unique mechanism of the ring formation reaction, the method comprises the following steps: collecting and processing multi-source chemical reaction data to obtain an initial data set; the method comprises the following steps: analyzing and identifying a ring formation reaction by adopting a minimum ring system, screening a special data set, generating an aligned SMILES sequence through a reaction center offset type maximum common substructure alignment algorithm, constructing a data enhancement basic set, pre-training a model by utilizing general data on the basis of an OpenNMT framework, and constructing a ring formation reaction special model through fine tuning, so as to weight Top-k index evaluation, and finally, constructing a ring formation reaction model. A heterogeneous interface is constructed to realize bidirectional data interaction between an interaction interface and a special model, and the inverse synthesis prediction precision of the ring formation reaction is improved.

The invention discloses an XC-72 loaded PtCu composite catalyst and a preparation method and application thereof, and belongs to the field of electrochemistry, XC-72 carbon black is dissolved in DMF, ultrasonic stirring is performed for 1 min, and a solution A is obtained; taking a precursor platinum salt and a precursor copper salt, putting the precursor platinum salt and the precursor copper salt into a reaction kettle, transferring the solution A into the reaction kettle, and stirring for 20 minutes to obtain a solution B; taking glucose and CTAB (cetyltrimethyl ammonium bromide) into the solution B, stirring for 2-3 hours to obtain a solution C, heating for 32 hours at 160 DEG C, washing for 4 times with ethanol, and performing vacuum drying for 8 hours at 60 DEG C to obtain a target material, and by regulating and controlling the molar ratio of Pt to Cu precursors, taking the glucose as a reducing agent and taking the CTAB as a dispersing agent, inhibiting agglomeration of PtCu nanoparticles on the surface of an XC-72 carbon black carrier, and promoting uniform loading of the PtCu nanoparticles under the interface modification effect of the CTAB, the composite material is prepared. The number of active sites on the surface of the catalyst is increased, a reaction center is provided for catalytic reaction, and catalytic efficiency is improved.

The invention relates to the technical field of synthesis of phosphoramidite monomers, and discloses a modified phosphoramidite monomer and a synthesis method thereof. The modified phosphoramidite monomer is 3-({[bis (prop-2-yl) amino] {[(2R, 3R, 4S)-2-[({[bis (4-methoxyphenyl)] phenylmethyl} oxy) methyl]-4-(2, 5, 8, 11, 14-pentaoxaheptacarbon-16-alkyn-1-yloxy) tetrahydrofuran-3-yl] oxy} phosphoalkyl} oxy) propionitrile. A functional module of the modified phosphoramidite monomer is alkynyl and can be connected with different types of azide. The alkynyl is located at the tail end of a long PEG chain, is far away from a reaction center in the synthesis process, and tolerates acidic and oxidation conditions in oligonucleotide and DNA synthesis. The alkynyl essence is located at the 2 '-site of ribose, is located in a standard A-type DNA / RNA double-helix large groove, has small influence on hybridization stability and is easy to contact with macromolecules.

The invention relates to the technical field of chemical toxicity assessment, and particularly discloses a chemical non-animal toxicity assessment method, device and equipment and a storage medium thereof. Environmental response coding; multi-granularity representation construction is carried out; mechanism perception characterization learning; carrying out risk controlled amplification and hierarchical prediction; performing calibration and scene aggregation; according to the method, key structures and reaction centers related to toxicology are directly extracted through mechanism fragment recognition, so that the evaluation process is established on the basis of an internal mechanism of molecular toxicity generation instead of depending on a global fingerprint similarity threshold value. Therefore, the actual reactivity and risk source of molecules can be reflected more truly. Environmental reaction codes are incorporated into the process, a parent and a transformant thereof are automatically generated and evaluated, dynamic changes of chemicals under actual exposure conditions can be simulated, and toxicity underestimation or deviation caused by neglecting metabolism / environmental action in a traditional method is avoided.

A systematic pipeline is used to extract catalytically active pockets of the most diverse enzyme class—hydrolases, from the PDB database. A process extracts the 38029 hydrolase reactive centers (RC) and collates them into a publicly accessible active site collection (actiome; RC-Hydrolase). The process includes 128M pairwise shape comparisons across RC-Hydrolase using CADSEEK 3D Shape Search Engine to end up with 155,329 instances presented in a available, visually interactive dataset. Allowing comparisons of enzyme reactive centers across functional spaces (EC classification numbers) enables identification of enzyme backbones which can be minimally mutated to accommodate more than one type of catalytic activity to aid rational design of multifunctional enzymes. Such versatile enzyme backbones is leveraged by latest diffusion-based protein design models to design a library of structurally stable multifunctional enzyme pockets. Design of a bifunctional protease-nuclease shown as an example opens up a novel computational recipe for enzyme engineering.