2563 results about "Active site" patented technology

The invention discloses a drug target interaction prediction method based on a protein sequence. The method comprises the following steps: constructing a drug target database; constructing a target feature extractor based on a pre-trained protein language model; constructing a drug feature extractor based on a pre-trained molecular model; constructing a feature learning method by adopting a self-attention mechanism, constructing a drug target interaction learning method by adopting a cross attention mechanism, constructing a predictor in combination with a linear layer, and constructing a prediction drug target interaction model; training and optimizing parameters of the drug target interaction prediction model to obtain an optimized drug target prediction model; inputting a drug target into the optimized prediction model, outputting a prediction result, and finally marking potential active sites and important amino acid residues of the drug and the target through attention score visualization. According to the method, the precision of predicting the interaction between the drug and the target spot based on the protein sequence is improved, and the interpretability of the deep learning model is realized.

The invention discloses a copper-based nano-enzyme, a preparation method thereof and application of the copper-based nano-enzyme in organophosphorus pesticide detection, and belongs to the technical field of pesticide residue detection. The copper-based nano-enzyme has a netted-like structure, a high specific surface area and many active sites, the valence state of a copper element is zero-valence Cu, Cu < + > and Cu < 2 + >, the copper-based nano-enzyme has high peroxidase-like activity and laccase-like activity, the detection limit is low, and glyphosate can be sensitively detected; and glyphosate, glufosinate-ammonium and isazofos can be well distinguished from six organophosphorus pesticides with medium concentration, and the method has high selectivity. The nano enzyme provided by the invention is prepared from ammonium citrate and copper nitrate in an N, N-dimethylformamide (DMF) solution by using a solvothermal method; the preparation process of the nano enzyme is simple.

The embodiment of the invention provides a tyrosine ammonia lyase mutant and application thereof in synthesis of p-coumaric acid. The mutant is subjected to any one of the following amino acid mutations on an amino acid sequence as shown in SEQ ID NO. 2: F497I, F497I + L248M, F497I + L248M + M4T, and L248M + F497I + M4T + V482L. According to the embodiment of the invention, an amino acid sequence as shown in SEQ ID NO. 2 is taken as a template, a key active site of the template is subjected to mutation transformation, a mutant library is constructed, and a series of mutants with remarkably improved catalytic activity and / or conversion rate are screened; the tyrosine ammonia lyase mutant provided by the embodiment of the invention can selectively catalyze L-tyrosine to generate p-coumaric acid, and has excellent yield and / or higher yield.

The invention discloses a preparation method and application of amino-modified single-benzene-ring copper-based MOFs (metal organic frameworks), and the method comprises the following steps: dropwise adding a copper nitrate monohydrate solution into a diamino terephthalic acid solution, fully stirring to react, and centrifugally washing and drying the product to obtain the amino-modified single-benzene-ring copper-based MOFs. The amino-modified single-benzene-ring copper-based MOFs are used for electrocatalytic reduction of carbon dioxide. The prepared amino-modified single-benzene-ring copper-based MOFs have unique morphology, active sites can be exposed on the inner surface and the outer surface, the accessibility of the active sites is improved, and meanwhile the reaction mass transfer capacity is enhanced.

The invention discloses a C5F10O mixed gas decomposition component adsorption material as well as a preparation method and application thereof. The adsorption material is a metal organic framework / nanofiber composite membrane which is prepared by uniformly dispersing a metal organic framework material on a nanofiber membrane obtained by an electrostatic spinning technology through a spraying doping method and is used for adsorbing decomposition components of C5F10O mixed gas. According to the adsorption material provided by the invention, through mutual cooperation of the metal organic framework material and the porous nanofiber membrane base material, a formed composite membrane has a larger specific surface area and more metal active sites, adsorption of gas molecules is promoted, permeation and diffusion of the gas molecules are also facilitated, and the adsorption efficiency is improved. Therefore, the gas sensitivity and the adsorption effect of the adsorption material are remarkably improved.

The invention relates to the technical field of adsorbents, in particular to modified sodium alginate as well as a preparation method and application thereof. The modified sodium alginate is prepared from the following raw materials: sodium alginate, an activating agent, a sulfhydrylation reagent, a carboxylic acid compound containing unsaturated double bonds and an initiator. Natural polysaccharide sodium alginate is adopted as a raw material, the natural polysaccharide sodium alginate is wide in source, non-toxic and biodegradable, a functional group carboxyl is introduced into sodium alginate through a thiol-ene click reaction, adsorption active sites on the surface of the modified sodium alginate are increased, methylene blue and ciprofloxacin in water can be effectively adsorbed and removed, and the service life of the modified sodium alginate is prolonged. And after multiple times of cyclic adsorption-desorption, relatively good adsorption performance can be maintained.

The embodiment of the invention provides a method for obtaining a tyrosine ammonialyase mutant based on high-throughput screening, the tyrosine ammonialyase mutant and application of the tyrosine ammonialyase mutant. The mutant is subjected to any one of the following amino acid mutations on an amino acid sequence as shown in SEQ ID NO.2: A245G + A247T, and D192V + A245G + A247T. According to the embodiment of the invention, an amino acid sequence as shown in SEQ ID NO.2 is taken as a template (basis), a key active site of the template is subjected to mutation transformation, a mutant library is constructed, and a series of mutants with remarkably improved catalytic activity and / or conversion rate are screened; the tyrosine ammonia lyase mutant provided by the embodiment of the invention can selectively catalyze L-tyrosine to generate p-coumaric acid, and has excellent yield and / or higher yield, which indicates that the mutant has more significant application prospects in catalysis of L-tyrosine to generate p-coumaric acid.

The invention discloses a preparation method and application of a carbon dioxide gas capture functional molecule modified nanogold catalyst. The preparation method comprises the following steps: synthesizing a modified molecule with a carbon dioxide gas capturing function through a chemical reaction; adding the modified molecules into an organic solvent, and uniformly mixing to obtain a solution; then adding a nanogold colloidal solution into the solution, uniformly stirring, and carrying out oil bath heating reaction; and after the reaction is completed, cooling to room temperature, carrying out suction filtration on the reaction liquid, respectively washing with ethanol and deionized water, and carrying out vacuum drying on the product to obtain the carbon dioxide gas capture functional molecule modified nanogold catalyst. In the electrocatalytic carbon dioxide reduction reaction process of the obtained catalyst, modification molecules are connected with the nanogold catalyst through chemical bonds, active sites of the nanogold catalyst are exposed, and meanwhile, an interface environment beneficial to the carbon dioxide reduction reaction can be provided; therefore, high activity, high selectivity and high stability of the molecular modified nanogold catalyst are realized.

The invention discloses a preparation method of metal ion liquid modified co-doped biochar and application of the metal ion liquid modified co-doped biochar in tetracycline removal, and belongs to the technical field of water pollution treatment and adsorption material preparation. The preparation method comprises the following steps: mixing a biochar precursor with a metal ion liquid containing transition metal and a heteroatom source, and carrying out high-temperature carbonization to obtain the metal ion liquid modified co-doped biochar. Multiple modification of the biochar is realized through one-time high-temperature carbonization (transition metal elements and heteroatoms are introduced into a biochar skeleton, abundant surface active sites are provided, and the specific surface area and pore volume of the biochar are improved), so that the adsorption performance of the biochar on tetracycline antibiotics is remarkably improved. The preparation method is simple in process, raw materials are easy to obtain, and the obtained metal ion liquid modified co-doped biochar has excellent adsorption performance on antibiotic pollutants such as tetracycline and is suitable for purification treatment of water polluted by antibiotics.

The invention discloses a PPy / NiCo-LDH / NF composite material and a preparation method and application thereof, and belongs to the technical field of electrocatalyst preparation. The PPy / NiCo-LDH / NF composite material provided by the invention comprises a foamed nickel substrate as well as NiCo layered double hydroxides and polypyrrole which are compounded on the foamed nickel substrate, the polypyrrole is compounded on the surface of the NiCo layered double-metal hydroxide. The surface of NiCo layered double hydroxides is induced and modified by polypyrrole, so that the layered double hydroxides are arranged more regularly and densely, efficient mass transfer of electrons is facilitated, an electron transfer interface can be induced, the composite material exposes more catalytic active sites, the electron interaction is enhanced, and the catalytic activity of the composite material is improved. According to the present invention, with the preparation method, the excellent electrocatalytic activity is provided for the HER and the OER in the alkaline medium, and the excellent cycle stability is provided for the HER and the OER in the alkaline medium after the 1000 times of cycle, such that the wide application prospect in the electrocatalytic reaction is provided.

The invention belongs to the technical field of environment-friendly materials, and particularly relates to an MIL-88A-WS2 composite material and a preparation method and application thereof. The preparation method comprises the following steps: mixing WS2 taking a 1T phase as a main phase and MIL-88A in a solvent, then carrying out a hydrothermal reaction, in the hydrothermal reaction process, loading the WS2 taking the 1T phase as the main phase on the MIL-88A, forming a Fe < 2 + > / Fe < 3 + > and W < 4 + > / W < 6 + > circulating channel, covalent bonds and ionic bonds between the WS2 taking the 1T phase as the main phase and the MIL-88A, and meanwhile, forming a hollow structure by the MIL-88A, so as to obtain the MIL-88A-WS2 composite material. The MIL-88A-WS2 composite material obtained by the method provided by the invention has many active sites and strong conductivity, and can act together with an oxidizing agent peroxymonosulfate to realize degradation of phenolic pollutants.

The invention relates to the technical field of electrocatalysis development, in particular to a Co-based two-dimensional coordination polymer electrocatalyst and a preparation method and application thereof. The chemical formula of the Co-based two-dimensional coordination polymer electrocatalyst is {[Co3 (H2O) 4 (5-CMOIA) 2]. 10H2O} n, an X-ray single crystal diffraction test shows that the coordination polymer belongs to a triclinic system and a P-1 space group, and the minimum asymmetric unit of the coordination polymer contains three Co (II) ions, two deprotonated (5-CMOIA) 3-ligands, four coordination water molecules and ten crystal water molecules. The Co-based two-dimensional coordination polymer has relatively high specific surface area and rich active sites, is good in dispersity in a solution, and can be applied to the field of electrocatalysis.

The invention relates to the technical field of mineral processing data processing, in particular to a preparation method of a high-calcium fluorite and barite paragenic ore combined inhibitor, which comprises the following steps: collecting multi-source process mineralogy data output by an X-ray fluorescence spectrometer, an automatic mineral analyzer and the like, converting the multi-source process mineralogy data into a structured format, and constructing a process mineralogy database; based on historical data of a database, a random forest algorithm is adopted to train a correlation model, the correlation rule of mineral characteristics such as calcite content, fluorite particle size distribution and barite monomer dissociation degree and the inhibitor ratio is learned, and parameters of the optimization model are fed back through a flotation test. The combined inhibitor solves the problem of selective separation caused by similar surface properties through a synergistic effect of covering active sites of fluorite calcium by modified water glass, regulating active sites of barite barium by citric acid and assisting in enhancing inhibition by modified starch, and solves the problem of low efficiency of multi-source data integration through structured data processing and model closed-loop optimization; the flotation separation efficiency and the concentrate grade are improved.

The invention discloses application of a Ni-based reverse-phase catalyst in catalytic hydrogenation reaction of a nitro compound, nitro in the nitro compound is hydrogenated to reduce amino, the Ni-based reverse-phase catalyst is of an M / Ni reverse-phase structure, metal Ni for dissociating hydrogen serves as a carrier, nano metal M oxide is loaded on the carrier to serve as a loading phase, and reverse-phase interface active sites are constructed; wherein the metal M is one or two of Ce, Zr, Al, Y and Mg, and the mole fraction of the load phase metal M is 5-50% based on the mole fraction of all the metals in the catalyst being 100%. The preparation method of the catalyst is simple and easy to implement, the catalyst has a non-traditional supported reversed-phase structure, the activity of the catalyst is more excellent than that of a traditional supported catalyst when the catalyst is applied to the nitro-compound hydrogenation process, a traditional Raney nickel catalyst can be effectively replaced, a reaction system is clean and safe, repeatability is good, effective recycling can be achieved, and the catalyst is suitable for industrial production. The method is suitable for industrial production and has a good application prospect.

The invention discloses an electrocatalyst material for in-situ production of hydrogen peroxide through oxygen reduction as well as a preparation method and application of the electrocatalyst material, and belongs to the field of organic wastewater treatment. MoS2 / Fe porous conductive particles and a high-molecular polymer are adopted as main components, and ethanedioate and polyacrylamide are combined as a dispersion auxiliary solvent and a pore-forming agent to form a three-dimensional composite conductive catalyst material; through ultralow-temperature freeze drying and microwave radiation technologies, the material structure is optimized, the catalytic reaction active sites are improved, and efficient electrocatalytic oxygen reduction for in-situ production of hydrogen peroxide is realized; the MoS2 / Fe porous conductive particles not only optimize the performance of the catalyst, but also realize high-valued utilization of solid wastes; the electrocatalyst material has excellent conductivity, catalytic activity and organic wastewater degradation capability, is stable in removal effect before and after use, can be repeatedly used for multiple times, reduces the use cost, and provides a wide application prospect for the fields of environmental protection, energy and the like.

The invention discloses a modeling method for single channels of a selective catalytic reduction reactor, a plurality of SCR single channels are arranged in the reactor, a main channel is surrounded by a catalytic coating, a plurality of pore channels are formed in the catalytic coating, ammonia molecules are adsorbed on active sites of a catalyst, and a selective catalytic reduction reaction is carried out on the active sites of the catalyst. The modeling method comprises the steps that S1, an SCR single-channel mathematical model is established, wherein the SCR single-channel mathematical model comprises a component balance equation, a momentum balance equation and an enthalpy balance equation of a gas phase substance in a main channel, a gas phase component balance equation, an enthalpy balance equation, an NH3 coverage balance equation, a component balance equation of a gas phase-coating interface and a gas enthalpy balance equation; s2, giving an initial condition and a boundary condition, limiting part of unknown parameters, and substituting the parameters into each equation to obtain a closed equation set; the model established by the invention can obtain the nitrogen oxide conversion rate, so that the emission reduction performance of the reactor is evaluated. And the influence of mass transfer limitation and mild aging degree of the catalyst is considered, so that the evaluation is more accurate.

The invention belongs to the field of environmental protection and pollutant treatment, and relates to a method for enriching and detecting microplastics in a surface water body. The lignin is grafted with amido and carboxyl through two-step reaction, firstly, carbon quantum dot active site powder with positive charges on the surface is prepared, the carbon quantum dot active site powder is cross-linked with the modified montmorillonite, and the carbon quantum dot active site microporous adsorbent is prepared, so that the prepared adsorbent has multiple surface functional groups and multiple and uniform active sites, and the adsorption efficiency is improved. The adsorption speed of the micro-plastics in the water body can be increased, the adsorption capacity of the micro-plastics in the water body is improved, and rapid enrichment and separation of the micro-plastics in the water body are realized. Based on the enrichment and separation method, the invention further provides a method for measuring the microplastics in the water environment. According to the invention, rapid filtration, enrichment and detection of micro-plastics in water are realized, the operation is simple and convenient, and the accuracy is high.

The invention relates to a K / O co-doped and cyano-grafted graphite phase carbon nitride material as well as a preparation method and application thereof. The material comprises three defect types, namely a C-O-C bond formed by a C-N = C bond in an oxygen substituted triazine skeleton, potassium ions existing between layers and cyano groups generated by protonation of amino groups at the edge. According to the material disclosed by the invention, K ions are doped into the g-C3N4 layer to form K-N bridge connection between layers, the material can be used as an electron channel to effectively accelerate electron migration, cyano groups at the edge have relatively strong electron-withdrawing capability and can be used as sites for adsorbing hydrogen ions, and introduced oxygen can be used as active sites for producing H2O2. The three components cooperate with each other to effectively promote transmission of photo-induced electrons and separation of photo-induced electron hole pairs, so that the photocatalytic effect is remarkably improved, and the photocatalyst is an efficient photocatalyst with excellent performance.

The invention discloses a material for removing organic pollutants in water, a preparation method of the material and a method for treating water. The water treatment material is prepared by organically combining a precursor and an active catalytic component and optimizing and modifying the precursor and the active catalytic component, the preparation method comprises the following steps: pretreating a precursor metal organic framework, etching surface active sites by acid, doping sulfur to improve charge / spin redistribution of a carbon skeleton to regulate and control a coordination environment, and optimizing a material structure by optimizing a coordination structure and material morphology of the treated precursor through thermal derivation. The prepared material is cross-linked and doped to construct an active filter membrane; the method for treating water comprises the steps of heterogeneous activation persulfate water treatment as a catalyst, and coupling filtration and persulfate oxidation as a catalytic filter membrane for water treatment. The material for removing the organic pollutants in the water and the method for treating the water, disclosed by the invention, are excellent in performance and efficient in treatment, integrate various effects of adsorption, catalysis, membrane filtration and the like, and are suitable for water purification treatment.

The invention discloses a carbon nitride-based composite material as well as a preparation method and application thereof. The carbon nitride-based composite material comprises a non-metal doped carbon nitride carrier and a noble metal, wherein the noble metal exists in the carrier in an element doping form and / or is loaded on the carrier in an oxide form; the precious metal is one or more of Pt, Pd, Au and Ru, and the nonmetal is one or more of P, S and I. According to the carbon nitride composite material disclosed by the invention, noble metal is utilized to modify carbon nitride, the number of surface active sites is increased, the electron and chemical structures of an active center are adjusted, and meanwhile, generation and migration of photo-generated charges are promoted. Meanwhile, the surface of the carbon nitride composite material is modified by non-metallic elements, so that adsorption and activation of reactant H2O molecules are effectively promoted. The catalyst disclosed by the invention is simple in preparation process, good in repeatability and easy for large-scale production.

The invention discloses a multi-component catalyst active site prediction system and method fused with quantum embedding, and relates to the technical field of catalysis and material informatics, and the system comprises a structure and site enumeration module which generates candidate sites; the adaptive quantum embedding calculation module obtains key reaction microcosmic parameters; the unified site fingerprint and feature engineering module constructs and fuses standard site fingerprints; the physical consistency machine learning module predicts adsorption energy and other parameters and uncertainty thereof; the active learning and sample selection module selects a high-value sample optimization model; the microdynamics evaluation module calculates index values such as activity; and the multi-objective optimization and sorting module generates an optimization sorting list. According to the method, the unification of calculation precision and efficiency is realized, the problem of non-unification of locus characterization is solved, the model interpretability and extrapolation reliability are improved, and the comprehensive evaluation and optimization sorting of multi-target performance are completed.

The invention discloses a hydroxyl-rich ruthenium / titanium dioxide catalyst as well as a preparation method and application thereof, and the preparation method comprises the following steps: step 1, loading a ruthenium precursor on a titanium dioxide carrier by adopting an impregnation method or a deposition-precipitation method, and drying and calcining to obtain a Ru / TiO2 catalyst; and step 2, placing the Ru / TiO2 catalyst in an atmosphere environment containing water vapor or forming a physical adsorption water film on the surface of the Ru / TiO2 catalyst, and performing ultraviolet irradiation treatment to obtain the Ru / TiO2 catalyst. According to the method, water is physically adsorbed through ultraviolet light dissociation, hydroxyl is directly generated on the surface of Ru / TiO2 in an in-situ mode, the method is easy to operate, complex liquid phase treatment is not needed, and the stability of the generated hydroxyl under the subsequent high-temperature gas-solid phase hydrogen-rich reaction condition is obviously superior to that of hydroxyl introduced through a traditional method. The stable hydroxyl enriched on the surface serves as an effective Lewis base site and cooperates with a Ru active site, adsorption and activation of CO2 molecules are remarkably promoted, and therefore the catalytic activity of the CO2 methanation reaction is greatly improved.

The invention belongs to the technical field of grouting materials, and particularly relates to a graphene modified ternary composite ultrafast curing grouting material and a preparation method thereof. The technical scheme is as follows: the graphene modified ternary composite ultrafast curing grouting material comprises the following components: a main agent and a curing agent in a weight ratio of 4: 1, wherein the main agent is prepared from the following components in parts by weight: 30 to 33 parts of modified nano calcium silicate, 0.8 to 0.9 part of functionalized graphene, 3.8 to 4.2 parts of intelligent response type expansion factors, 2.5 to 3.0 parts of nanoscale molecular sieves and 18 to 20 parts of surface modified composite mineral admixtures; the main agent is prepared by adopting a special dispersion medium; the curing agent is prepared from the following components in parts by weight: 1.5 to 1.8 parts of amino-functionalized carbon nanotubes, 9 to 10 parts of an active site initiator, 4.5 to 5.0 parts of an interface coupling agent composite system and 2.5 to 2.8 parts of an intelligent regulation and control aid; the curing agent is prepared by a special carrier. The invention provides a graphene modified ternary composite ultrafast curing grouting material and a preparation method thereof.

The invention discloses a polyphosphate kinase mutant, a biological material, a catalyst and application, and belongs to the field of protein engineering, and compared with a wild enzyme, the mutant has one or more amino acid residue mutations in the 307th site, the 311th site, the 320th site, the 408th site, the 419th site and the 431th site. The mutant disclosed by the invention is obtained by combining a semi-rational design strategy with active site region prediction and mutation library design screening, and the enzyme activity and the relative yield are remarkably improved: the efficiency of catalytic synthesis of GTP by using the preferable mutant Y431P / K311F / W408A with GMP as a substrate is 2.6 times that of a wild type enzyme, and the relative yield is improved by 150%; the efficiency of the optimized mutant Y431P / K311F / R419L for catalytically synthesizing GTP by taking GDP as a substrate is 1.9 times that of a wild enzyme, and the relative yield is increased by 82%. The key mutant obtained by screening can realize efficient synthesis from cheap NDP or NMP to high-value NTP, and has an excellent industrial application prospect.

Deep learning-based generative models have improved the exploration of chemical space in small molecule drug discovery. Although thousands of novel small molecules can be generated with such models, synthesizing them still remains a challenging task. In literature, several methods have been proposed to predict the synthetic route of a target molecule by working backwards to find the most suitable starting reactants (retrosynthesis). While retrosynthesis is shown to be successful, for novel molecules it is often difficult to find the synthesis path. System and method of the present disclosure generate molecules along with its synthesis route and also provide an insight into the interactions in the active site of target protein, using graph convolution networks (GCNs) and Monte Carlo tree search (MCTS). A target-specific bioactivity prediction model is used as the scoring function to navigate the MCTS search space efficiently.

The invention discloses a method for synthesizing hydrogen peroxide through high-efficiency electro-catalysis oxygen reduction, which comprises the following steps: in an electro-catalysis system, ZnS is loaded on an atomic catalyst Co-NC to form a heterogeneous interface ZnS / Co-NC as an electro-catalyst for synthesizing hydrogen peroxide through oxygen reduction, and ZnS / Co-NC regulates and controls the 3d orbital electron spin state of an active site of monatomic Co-NC to synthesize hydrogen peroxide. Therefore, an oxygen reduction path is converted from a four-electron reduction path to two-electron oxygen reduction to produce hydrogen peroxide; wherein ZnS redistributes charges on a monatomic C carrier and adjusts the spin state of Co < 2 + >, so that the activity of an oxygen reduction process is ensured, a two-electron reaction process is ensured to be a leading process in a reaction process, and high-selectivity and high-activity conversion of oxygen into an ideal H2O2 product can be effectively promoted.

The invention relates to the technical field of cable materials, in particular to a flame-retardant efficient cross-linked polyolefin cable body and a preparation method thereof. The cable body comprises a polyolefin matrix, 2, 4-dihydroxy-6-methyl benzamide, an intumescent flame retardant, dicumyl peroxide, an antioxidant, a light stabilizer and a lubricant, wherein the polyolefin matrix is subjected to synergistic modification by phosphorus-nitrogen heterocyclic silane-plasma. The preparation method of the polyolefin matrix synergistically modified by phosphorus-nitrogen heterocyclic silane-plasma comprises the following steps: performing grafting reaction on polyolefin resin and phosphorus-nitrogen heterocyclic silane under the action of an initiator, and performing plasma surface treatment to endow the material with dual active sites. The preparation method comprises the following steps: melting and granulating a polyolefin matrix subjected to phosphorus-nitrogen heterocyclic silane-plasma synergistic modification, small organic molecules and auxiliaries, and performing extrusion molding under a crosslinking condition to obtain a cable body. The material disclosed by the invention has comprehensive advantages in flame-retardant efficiency, crosslinking degree and mechanical property, and is suitable for manufacturing high-safety power cables.

A system and method for generating thermostable variants of a protein is disclosed. The system receives a three-dimensional structure of a target protein and identifies mutable regions, including solvent-exposed residues and loop regions. Conserved and active site residues are excluded from mutation through a fixed-position mask. A message-passing neural network (MPNN) generates mutant sequences at unmasked positions, executed under multiple temperature parameters. Design scores based on Shannon entropy and log probability are computed, and high-confidence variants are selected. Predicted structures for selected variants are evaluated using structural and sequence-based features to compute stability scores. A ranked list of thermostable variants is generated. Top candidates undergo molecular dynamics simulations to compute dynamic metrics such as RMSD, radius of gyration, SASA, and ddG, and are re-ranked accordingly. The system enables accurate, constraint-driven protein design with high structural and functional fidelity, suitable for industrial and therapeutic applications.

The invention discloses a La < 3 + >-doped lithium manganese oxide lithium ion sieve as well as a preparation method and application thereof, and belongs to the technical field of salt lake lithium extraction. The preparation method comprises the following steps: by taking Mn2O3 and LiOH as raw materials, carrying out hydrothermal reaction to generate LiMnO2, mixing the LiMnO2 with La2O3, grinding and calcining to form a La < 3 + >-doped spinel structure precursor La-LMO, and carrying out acid pickling to prepare La-HMO. La < 3 + > replaces part of Mn < 3 + >, the average valence state of manganese is improved, meanwhile, the structural stability of the manganese is enhanced through the high bond energy of La-O bonds, the number of exposed manganese atoms is reduced, manganese solution loss caused by Mn < 3 + > disproportionation reaction in the acid treatment process is effectively inhibited, the adsorbed oxygen content and active sites are increased, and the lithium ion adsorption capacity is remarkably improved. The material has high-selectivity adsorption capacity on lithium ions in salt lake brine in a strong alkaline environment, the manganese solution loss rate is obviously lower than that of traditional HMO, the cycle life is remarkably prolonged, and the industrial application potential is remarkably improved. The preparation process of the lithium ion sieve is simple, the raw material cost is low, and the technical bottlenecks that an existing manganese-based lithium ion sieve is poor in structural stability and high in manganese solution loss are solved.

The invention discloses a Ni-based bimetallic multifunctional catalyst and a preparation method and application thereof, and belongs to the technical field of catalysis. The general formula of the Ni-based bimetallic multifunctional catalyst is Ni-M-Al2O3, M in the formula represents one or three of Cr, Mn, Fe, Co or Cu, and the preparation method of the Ni-based bimetallic multifunctional catalyst comprises the following steps: firstly synthesizing a Ni-M-Al hydrotalcite precursor oxide with a layered porous structure, and then preparing the Ni-M bimetallic multifunctional catalyst through an efficient in-situ desolvation method. According to the method disclosed by the invention, the multi-functionality and multi-center concerted catalysis of the catalyst, including an alkaline site, an acid site and a bimetallic hydrogenation active site, is fully utilized, and the target product dimethyl succinate is prepared with high selectivity under a mild condition through the concerted catalysis of bimetallic alkali sites and the interaction of strong metal carriers.