40 results about "Intermolecular interaction" patented technology

The invention discloses a preparation method and application of a membrane separation material based on external field enhanced water isotope separation. The preparation method comprises the following steps: firstly, pre-enriching a precursor component containing a polymerizable monomer, a cross-linking agent and a photoinitiator in a confinement pore channel of a nano-porous carrier through an impregnation-encapsulation strategy; and then, through in-situ photo-initiation polymerization, a covalent cross-linked functional polymer network is constructed in the pore channel, and stable packaging of the polymer is realized. In the water isotope separation period, external field conditions are regulated and controlled, the molecular conformation of a polymer chain is accurately controlled, and the separation performance is optimized. According to the invention, by virtue of an external field strengthening technology, the intramolecular / intermolecular interaction is destroyed, and the macromolecular chain is converted from contraction to stretching, so that more functional sites are exposed, and the water isotope separation material designed by the invention has a huge practical application prospect.

The invention provides a task processing method based on intermolecular interaction, a training method based on intermolecular interaction and a device thereof. Based on a connecting edge formed between a first node in the first molecular graph and a second node in the second molecular graph, respectively performing embedding feature representation on the first node and the second node to obtain a first node embedding feature and a second node embedding feature; identifying a first action node feature and a second action node feature; based on the first action node feature and the second action node feature, determining target substructures in chemical structures indicated by the first molecular graph and the second molecular graph respectively; the task matched with the first molecule and the second molecule is a regression task, and performing regression prediction on the target substructures corresponding to the first molecule graph and the second molecule graph to obtain a processing result; the task matched with the first molecule and the second molecule is a classification task, classification is carried out based on the target substructures corresponding to the first molecule graph and the second molecule graph, and a classification result is obtained.

A system and method for determining a biological activity parameter of a ligand are disclosed, the system comprising a processor configured to: obtain ligand-protein complex structure data and reference biological activity data; determine ligand-protein complex interaction parameters indicative of intermolecular interaction data of the ligand-protein complex in a docking conformation; determine aggregated ligand-protein complex interaction parameters across a plurality of docking conformations; and determine the biological activity parameter based on the aggregated ligand-protein complex interaction parameters, wherein determining the ligand-protein complex interaction parameters comprises determining non-covalent parameters indicative of intermolecular interaction data of a ligand node and a protein node based on ligand and protein attributes and ligand-protein non-covalent parameters indicative of binding stability of a first non-covalent edge of a dispersion force type.

An intermolecular interaction analysis device (1) includes: a molecule locater (12) that determines a location of Molecule B indicated by three-dimensional structure data (22) on Molecule B with respect to a position of Molecule A indicated by three-dimensional structure data (21) on Molecule A; a contact face definer (13) that defines, as a contact face, a face on which an electron density of Molecule A computed from the three-dimensional structure data (21) and an electron density of Molecule B computed from the three-dimensional structure data (22) are equal; and an evaluator (14) that evaluates an attractive interaction between Molecule A and Molecule B on the basis of electrostatic complementarity between Molecule A and Molecule B on the contact face, wherein the complementarity is quantitated from the respective electrostatic potentials of Molecule A and Molecule B computed from the three-dimensional structure data (21) and the three-dimensional structure data (22) respectively.

The present invention relates to a method of detecting intermolecular interaction kinetics, the method comprising a first molecule and a second molecule to be analyzed, dispersing the first molecule in a solution as a detection solution, attaching the second molecule to a biosensor and being freely translatable over the surface of the sensor; the biosensor comprises a tethered bilayer phospholipid membrane and a solid conductive surface, a lower layer membrane of the tethered bilayer phospholipid membrane is fixed, and an upper layer membrane of the tethered bilayer phospholipid membrane can freely translate; the phospholipid membrane contains ion channel protein; and contacting the detection solution with the biosensor, detecting the conductivity change of the tethered bilayer phospholipid membrane, and analyzing the interaction kinetics of the first molecule and the second molecule. The method for detecting intermolecular interaction kinetics based on tethered bilayer phospholipid membrane and ion channel switch technology development can realize accurate quantitative detection in a wide concentration range, does not need sample flow, and is suitable for the fields of antibody screening, drug screening and life science.

The utility model discloses a recombinant collagen gel stirring device, relates to the technical field of recombinant collagen gel stirring, and solves the problems that due to the specific properties of gel, the interaction between molecules of the gel is relatively strong, a completely uniform state is possibly difficult to realize in the stirring process, and even the concentration of a part of regions is too high or too low, and the like. Comprising a tank body and a supporting mechanism, a stirring mechanism comprises a second servo motor and a rotating rod, an annular rod is fixedly installed on the outer side of the top of the rotating rod, and a first blade and a second blade are fixedly installed on the outer side of the rotating rod and the inner side of the annular rod respectively. Through the stirring movement of the first blade and the second blade which are respectively mounted on the outer side of the rotating rod and the inner side of the annular rod, and the unique design of the second blade stirs the raw materials deposited on the bottom wall of the tank body to lift upwards, so that the uniform state which is difficult to achieve in the stirring process is realized, and the problems of too high or too low concentration of partial regions and the like are avoided.

The application discloses a kind of absolute binding free energy calculation method without accurate complex structure, comprising: step one, based on acceptor protein and ligand structure, using software to obtain rough complex structure, and with Wang Landau simulation method, with the molecular structure system of ligand and protein, the potential energy function of intermolecular interaction as main simulation parameter as input to carry out molecular dynamics simulation, obtain the trajectory file of complex system molecular dynamics;Step two, the high-dimensional vector information corresponding to the trajectory file data establishes training set, validation set and test set, trains the flow model to find the lowest free energy conformation, i.e. the structure with the highest probability density in training result is selected as the optimal structure;Step three, the optimal structure generated is used as input file, and binding free energy is calculated.The application proposes a kind of absolute binding free energy calculation method without accurate complex structure, solves the problem that accurate complex structure is difficult to obtain.

The present application belongs to the field of high performance membrane material, and particularly relates to a method for calculating the force between MOF material as an additive and two-phase monomers in the process of interfacial polymerization reaction by using computer simulation. The method comprises the following steps: determining the types of monomers in the water phase and the organic phase in the interfacial polymerization system; constructing the three-dimensional chemical structures of the MOF material, the water phase monomers and the organic phase monomers respectively; optimizing the chemical structures of each component by using Materials Studio software; obtaining the functional group and electron orbital information according to the chemical structure, determining the adsorption site, and selecting the adsorption theoretical model; performing density functional theory (DFT) simulation calculation by using Materials Studio software, and obtaining the binding energy of each adsorption model and the distance between the atoms of the intermolecular interaction of each component after the system is balanced. The present application has important guiding significance for improving the interfacial polymerization reaction process and preparing high performance separation membranes.

A method of generating a negative sample set for predicting inter-macromolecular interactions is provided. The method includes receiving a positive sample set comprising pairs of a first type of macromolecule and a second type of macromolecule having an inter-macromolecular interaction; generating a first similarity graph of the first type of macromolecule; generating a second similarity graph of the second type of macromolecule; generating a vectorized representation of nodes in the first similarity graph and a vectorized representation of nodes in the second similarity graph; and generating the negative sample set using the vectorized representation of nodes in the first similarity graph and the vectorized representation of nodes in the second similarity graph.

An estimation system comprises at least one processor. The at least one processor acquires a target molecule model representing a conformation of a target molecule, generates a molecule-of-interest model representing a conformation of a molecule of interest, the molecule of interest being a molecule capable of binding to the target molecule, calculates energy of interaction between the molecule of interest and the target molecule as intermolecular interaction energy based on a positional relationship between the target molecule model and the molecule-of-interest model, calculates energy of interaction in the molecule of interest as intramolecular interaction energy, and estimates a conformation of the molecule of interest based on the intermolecular interaction energy and the intramolecular interaction energy.

The present invention discloses a method for capturing an RNA in situ higher-order structure and interaction. The method includes: fixing protein-mediated RNA-RNA interaction in cell or tissue; performing membrane permeabilization while keeping the cell intact; degrading free RNA; labeling the 3′ end of the RNA with pCp-biotin and performing proximal ligation in situ; purifying the chimeric RNA containing the pCp-biotin after the cell is digested; constructing the strand-specific library; and performing high-throughput sequencing. In the present invention, under the condition of not destroying the cell structure and keeping the integrity of cell, treat the intracellular RNA in situ, and capture RNA intra- and intermolecular interactions in a physiological state; the 3′ end of the RNA is labeled with the pCp-biotin, and in situ ligation is performed under non-denaturing conditions, thereby greatly improving the labeling efficiency and reducing intermolecular specific ligation; and the chimeric RNA labeled with C-biotin is enriched by C1 magnetic beads, so that the fraction of effective sequencing data is increased, and the sequencing cost is reduced.

The invention belongs to the technical field of medical chemistry, and particularly discloses a eutectic salt formed by palmatine hydrochloride and bezoar ursodesoxycholic acid, the chemical structural formula of the eutectic salt is shown as a formula A. The crystal form of the eutectic salt is characterized in that characteristic peaks exist at the positions of 4.3 + / -0.2 degrees, 6.0 + / -0.2 degrees, 8.7 + / -0.2 degrees, 12.2 + / -0.2 degrees, 13.4 + / -0.2 degrees, 14.7 + / -0.2 degrees, 16.3 + / -0.2 degrees, 17.2 + / -0.2 degrees, 21.0 + / -0.2 degrees, 22.1 + / -0.2 degrees, 23.0 + / -0.2 degrees and 24.4 + / -0.2 degrees in an X-ray powder diffraction pattern expressed by a 2theta diffraction angle. The eutectic salt formed through intermolecular interaction can significantly improve the crystallization property of the bezoar ursodesoxycholic acid, thereby enhancing the drug processability and bioavailability. Meanwhile, the eutectic salt disclosed by the invention has excellent crystal stability, and provides basic structure guarantee for subsequent storage, safety and preparation development of the eutectic salt. Formula A

A reagent kit comprising a first polypeptide including a part in any one of amino acid sequences (A) to (C), and a second polypeptide including a part in any one of amino acid sequences (A) to (C), which are consistent of different sequences from a sequence of the first polypeptide;(A) an amino acid sequence in SEQ ID NO: 1 with deletion of an amino acid sequence from position 1 to 69 and an amino acid sequence from position 204 to 221,(B) an amino acid sequence in SEQ ID NO: 1 with deletion of an amino acid sequence from position 1 to 69 and deletion or substitution of at least one of amino acid residues at positions 146 to 156,(C) the amino acid sequence (A) or (B) with further deletion of at least one of amino acid residues at positions 70 to 74.

An intermolecular interaction analysis device (1) includes a contact surface definer (30) that defines a surface where a partial electron density of molecule A calculated by an electron density calculator (10) and a partial electron density of molecule B calculated by an electron density calculator (20) are equal as a contact surface, an electrostatic potential calculator (40) that calculates a partial electrostatic potential of molecule A at the contact surface by an FMO method while excluding a contribution of charged amino acid residues corresponding to the charge of molecule A, and an electrostatic potential calculator (50) that calculates a partial electrostatic potential of molecule B at the contact surface by an FMO method while excluding a contribution of charged amino acid residues corresponding to the charge of molecule B.

A patterned sample is disclosed. The patterned wafer may include a first substrate material and a photoluminescent material configured to bind to the first substrate material to enhance a feature of interest. The photoluminescent material may include a photoluminescent compound comprising a fluorophore and an intermolecular blocking agent configured to hinder quenching of the fluorophore caused by intermolecular interaction with another fluorophore.

The invention relates to the field of antibody engineering, in particular to a CH3-based heterodimer molecule as well as a preparation method and application thereof. According to the present invention, various intermolecular interactions such as ionic interaction, hydrophobic interaction and spatial interaction are comprehensively considered to screen the optimal Fc mutation sequence, and the optimal Fc mutation sequence is more likely to form the heterodimer instead of the homodimer, such that the yield of the heterodimer molecule is substantially improved, and the application prospect is broad. Conditions are created for preparation of bispecific molecules and the like.

The application discloses a kind of halogenated schiff base Cu (II) complex and its preparation method and its application.The halogenated schiff base Cu (II) complex is Cu-Cl-Salmphen or Cu-Br-Salmphen;The energy gap value of the halogenated schiff base Cu (II) complex is 3.06eV and 3.08eV respectively, and the conductance value is 0.045S and 0.079S respectively.It is applied as the application of molecular wire material with low resistance, good conductivity and high electron transmission rate.Two kinds of novel halogenated coplanar schiff base Cu (II) complex are synthesized in the application, the inherent energy level of schiff base molecule is fine-tuned by introducing different halogen atoms, and the coordination mode and packing structure of the complex remain unchanged.Systematic research shows that when halogen atoms are used as substituents, the conjugated area of the molecule is effectively expanded, the charge carrier mobility is affected, the intermolecular interaction and electron transport pathway are increased, and the linear change of energy level can be realized.At the same time, the electrochemical behavior related to energy level change, such as diffusion coefficient and resistance, presents a consistent trend with the change of energy gap.

A method, kit, sensor and device for analyzing intermolecular interaction. In the method for analyzing intermolecular interaction, a rare-earth material of which the surface is modified with ligand molecules is used as an up-conversion material; the up-conversion material comes into contact with target molecules in a solution system; excitation light matching the rare-earth material is used to irradiate the solution system; in a dynamic process of continuous association / dissociation between the target molecules and the ligand molecules on the up-conversion material, the intensity of excitation light actually received by the up-conversion material continuously changes, such that the intensity of emitted light changes; and by recoding a curve of the intensity of the emitted light changing with time, kinetic constants of molecular interaction, such as an association rate constant (Kon), a dissociation rate constant (Koff), and affinity (KD), are calculated. In this way, existing technical problems of low accuracy of BLI technology and high costs of SPR technology.

In analytical methods for analyzing intermolecular interactions, proximity-dependent biotinylated enzymes must fuse with the analyte while maintaining non-specific biotin labeling activity. Therefore, the types of analytes that can be used in such methods are limited. This invention has been completed by using a modified proximity-dependent enzyme that has its surface lysine replaced and, as needed, a lysine-containing tag fused directly or indirectly to its N-terminus or C-terminus for analyzing intermolecular interactions, confirming that low-molecular-weight compounds and natural organic compounds can be used as analytes.

The invention relates to the technical field of organic photoelectric materials, and particularly discloses an organic small molecular luminescent material and application thereof. According to the present invention, the one-pot aromatic nucleophilic substitution SNAr and C-H coupling reaction is adopted to synthesize the six kinds of the [b] fused BODIPYs containing sulfur, nitrogen and oxygen heteroatoms, such that the research blank of the influence of the heteroatoms on the photoelectric property of the BODIPY is filled, and the new method for identifying the heteroatom group based on the < 19 > F NMR is further developed; monocrystal X-ray diffraction, an electrostatic potential diagram and NIC (0) calculation reveal that heteroatoms form a one-dimensional J-type aggregate accumulation mode through electronegativity and intermolecular interaction, and initiate electron delocalization and electron transfer, so that the defects in the prior art provide important reference for design and application of photoelectric molecular materials.

The application discloses a ternary carrier-free nanoparticle and a preparation method and application thereof. The ternary carrier-free nanoparticle comprises a nanoparticle formed by intermolecular interaction force of chlorin e6, lonidamide and RG108. The nanoparticle can improve effective absorption and accumulation of the drug in a tumor, and can also induce tumor-specific pyroptosis under laser irradiation, induce immunogenic effects, promote maturation of antigen-presenting cells and recruitment and activation of cytotoxic T lymphocytes, so as to start adaptive anti-tumor immunity.

The application provides a carbamazepine supramolecular hydrogel and a preparation method, a characterization method and an application thereof. The carbamazepine supramolecular hydrogel is prepared by using Fmoc group modified phenylalanine dipeptide molecules and carbamazepine molecules as raw materials, organic solvents and water as solvents, and has the advantages of simple preparation method, good biocompatibility, crystal form conversion of carbamazepine into amorphous, and slow release of carbamazepine. The infrared spectrum analysis method is used to monitor the change process in situ and in real time, to explore the structure change of the carbamazepine crystal, and to explore the intermolecular interaction mechanism of the peptide-based supramolecular gel on the crystal form conversion, so as to provide a theoretical basis for the structure-activity relationship of the drug.

The invention provides a superbright NIR-II fluorescent molecule and application thereof, and belongs to the field of fluorescent molecule design. Shielding electrons of a shielding unit in the superbright NIR-II fluorescent molecule interact with molecules of an electron acceptor aromatic unit and / or an electron donor aromatic unit; the intermolecular and intramolecular interaction of a conjugated skeleton formed by the electron acceptor aromatic unit, the electron donor aromatic unit and the shielding unit is weakened, so that the quantum yield is improved; by limiting the structure of an electron donor aromatic unit and / or a shielding unit in the super-bright NIR-II fluorescent molecule, the super-bright NIR-II fluorescent molecule can be excited to generate super-bright fluorescence under the excitation wavelength of 808nm. The result of the embodiment shows that the quantum yield of the superbright NIR-II fluorescent molecule provided by the invention can reach 61.6%, and the superbright NIR-II fluorescent molecule has high quantum yield, so that the fluorescent brightness of the NIR-II fluorescent molecule is improved.

This invention belongs to the technical field of pure organic small molecule room-temperature phosphorescent materials, specifically relating to a phenyl(triphenyl-2-yl) methyl ketone derivative exhibiting room-temperature phosphorescence, its preparation method, and its applications. To develop a pure organic RTP material with strong intermolecular interactions and the ability to block oxygen and water quenching, this invention designs and synthesizes a series of phenyl(triphenyl-2-yl) methyl ketone derivatives with strong intermolecular interactions. Even when crystallization is disrupted, these derivatives can maintain strong intermolecular interactions to stabilize the TT. n It also blocks the quenching of oxygen and water to a certain extent, so that it can easily emit room temperature phosphorescence regardless of whether it is in the crystalline, amorphous, nanoparticle or polymer state, which is more conducive to its production and application.

A patterned sample is disclosed. The patterned wafer may include a first substrate material and a photoluminescent material configured to bind to the first substrate material to enhance a feature of interest. The photoluminescent material may include a photoluminescent compound comprising a fluorophore and an intermolecular blocking agent configured to hinder quenching of the fluorophore caused by intermolecular interaction with another fluorophore.

The invention discloses a supramolecular assembly for structure stabilization based on peptide nucleus self-assembly and a deep eutectic solvent as well as a preparation method and application of the supramolecular assembly, and belongs to the technical field of biological medicines and cosmetics. According to the invention, acetyl octapeptide-1, acetyl hexapeptide-8 and hexapeptide-9 are self-assembled under mild conditions through intermolecular interaction to form a dynamic primary peptide nucleus, and then a natural deep eutectic solvent betaine-lactic acid is introduced as a post-assembly stabilizer and a function optimizer. The betaine-lactic acid wraps, infiltrates and locks the structure of the primary peptide core through a strong hydrogen bond network of the betaine-lactic acid, and converts the primary peptide core into a supramolecular assembly which is uniform in structure and stable in property. The process synchronously optimizes the surface lipophilicity of the assembly, the transdermal performance of the assembly is improved in a breakthrough mode, it can be ensured that the three polypeptides are synchronously and sufficiently delivered to a skin target spot, a remarkable synergistic interaction effect is generated in the aspects of wrinkle resistance, repairing and tightening, and the effect of the assembly is remarkably superior to that of a physical mixture of the three polypeptides or other single carrier delivery systems.

The invention discloses a method, a device and equipment for determining intermolecular interaction force. The method comprises the following steps: acquiring an initial fragment set comprising a plurality of initial molecular fragments related to molecular properties; constructing an initial adsorption configuration set corresponding to the initial fragment set; each initial adsorption configuration in the initial adsorption configuration set and each initial molecular fragment in the initial fragment set are optimized, a training data set is generated, and the training data set comprises a molecular structure subset, a molecular energy subset and a molecular atom stress subset; training the initial neural network by using the training data set to obtain a machine learning force field with molecules as input and atom stress and energy of the molecules as output; and inputting the target molecule into a machine learning force field, and outputting target atom stress and target energy corresponding to the target molecule. By means of the method, the accuracy and efficiency of inter-molecule weak interaction prediction can be improved, and the practicability of the machine learning force field is higher.

This invention relates to the field of pharmaceutical technology, specifically disclosing an etodoxa acid small molecule hydrogel and its preparation method. The hydrogel is prepared by mixing etodoxa acid with three small molecule ligands (glucamine, arginine, and lysine). The morphological characteristics, thermodynamic properties, intermolecular interactions, and dissolution effects of the hydrogel were verified using SEM, rheological testing, DSC, XRPD, FTIR, and dissolution experiments. The preparation method is simple, involving mixing etodoxa acid with the small molecule ligands, adding a small amount of deionized water, and shaking. The resulting hydrogel significantly improves the solubility and dissolution / release rate of etodoxa acid. Compared to etodoxa acid crystals, the hydrogel exhibits significantly better solubility, dissolution / release rate in water than individual crystalline drugs or their physical mixtures, demonstrating the potential to improve the bioavailability of etodoxa acid. This provides a new formulation strategy for addressing the solubility defects of poorly soluble drugs and for combination drug use.

The application discloses a filter spin coating preparation method, comprising: obtaining the electronic transition characteristic data and intermolecular force data of a precursor solution, determining the initial aggregation state parameters and intermolecular interaction intensity parameters of the precursor molecules; performing dielectric constant regulation treatment on the surface of a substrate to form a dielectric constant gradient distribution and a periodic microstructure; performing spin coating treatment on a functionalized substrate, applying an electric field, an acoustic field and a light field, and adjusting the field intensity and spatial distribution; obtaining the light intensity signal and polarized light detection signal of the film at different scattering angles, and analyzing the anisotropy characteristics of the scattering pattern; and adjusting the rotation speed, temperature field and air flow field according to the spatial distribution data of the molecular orientation, and obtaining the filter through temperature reduction and solidification. The technical scheme of the application obtains the initial state information of the precursor molecules through orthogonal double light path detection, dynamically regulates the molecular orientation by using the synergistic effect of multiple fields, combines real-time monitoring and feedback optimization, and realizes accurate control of the molecular arrangement.