58 results about "Intermolecular interaction" patented technology

The present invention relates to the technical field of molecular interaction analysis, and specifically provides a method for analyzing intermolecular interactions. The method comprises the following steps: using a rare earth material with a ligand molecule modified on its surface as an upconversion material, contacting the upconversion material with a target molecule in a solution system, irradiating the solution system with excitation light that matches the rare earth material, and continuously changing the intensity of the excitation light actually received by the upconversion material as the target molecule continuously binds and dissociates with the ligand molecule of the upconversion material in a dynamic process, thereby changing the intensity of the emitted light. By recording the curve of the emission light intensity changing with time, the molecular interaction kinetic constants, such as the binding rate constant (K on ), dissociation rate constant (K off ) and affinity (K D ), etc., which solves the technical problems of low accuracy of existing BLI technology and high cost of SPR technology. Based on the above principles, the present invention has also developed a series of experimental consumables, kits, sensors and analytical devices for molecular interaction analysis.

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.

An intermolecular interaction analysis device (1) is provided with: a molecule arrangement unit (12) that specifies the arrangement of the position of a molecule (B) represented by stereostructure data (22) for the molecule (B) with respect to the position of a molecule (A) represented by stereostructure data (21) for the molecule (A); a contact surface definition unit (13) that defines, as a contact surface, a surface in which the electron density of the molecule A calculated from the three-dimensional structure data (21) of the molecule A and the electron density of the molecule B calculated from the three-dimensional structure data (22) of the molecule B are equal; and an evaluation unit (14) that evaluates the attractive interaction between the molecule A and the molecule B on the basis of the electrostatic complementarity between the molecule A and the molecule B on the contact surface, the electrostatic complementarity being quantified from the electrostatic potential of the molecule A calculated from the stereostructure data (21) of the molecule A and the electrostatic potential of the molecule B calculated from the stereostructure data (22) of the molecule B.

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.

The present invention relates to a pressure-based method for detecting protein intermolecular affinity. This method, based on the principle that intermolecular interactions are gradually disrupted as pressure increases, uses a pressure cycler (PCT) to provide different pressure environments. Size exclusion column fractionation and DIA mass spectrometry analysis are then used to quantify the molecular information within each fraction. This method calculates the differences in the distribution of each molecule across different fractions at different pressures, thereby inferring the magnitude of different intermolecular interactions. This method provides uniform energy to protein-containing samples, enabling more stable, efficient, and high-throughput measurement of intermolecular affinity.

The invention relates to the technical field of supramolecules, in particular to a ternary eutectic solvent and a preparation method and application thereof.The ternary eutectic solvent is prepared from a component A, a component B and a component C. The component A is a hydrogen bond donor, the component B is a hydrogen bond receptor, and the component C is adenosine. The intermolecular interaction mode of the ternary eutectic solvent breaks the original strong acting force between adenosine molecules, so that adenosine can be uniformly dispersed in a ternary DES system in the form of a single molecule or a small aggregate, and the solubility of adenosine is remarkably improved. Meanwhile, due to the existence of the ternary DES, the dissolution and release behaviors of the medicine in the body are changed, the absorption of the medicine is promoted, and the bioavailability of adenosine is greatly improved.

The invention discloses a drug molecule screening method and system fusing molecular docking and machine learning, and relates to the field of drug molecule screening, and the method comprises the following operation steps: S1, data preparation; s2, carrying out molecular docking simulation; s3, feature extraction; s4, machine learning model training; s5, evaluating and optimizing the model; and S6, drug molecule screening. According to the drug molecule screening method and system fusing molecular docking and machine learning, molecular docking and machine learning are deeply fused, the combination process of drug molecules and target protein can be simulated based on the three-dimensional structure of the drug molecules and the target protein, the intermolecular interaction mode is visually displayed, the combination capacity is quantified through a scoring function, and the screening efficiency is improved. A visual structure level basis is provided for screening, the drug molecular activity can be evaluated more accurately based on the basis, and the probability of screening high-potential candidate drugs is improved.

The invention discloses an intermolecular interaction force prediction method, device and equipment. The method comprises the following steps: calculating the similarity between atoms contained in each molecule through a truncation attention network; truncating each molecule according to the similarity by adopting a pre-configured truncating coefficient to obtain a substructure corresponding to each molecule; performing interaction force calculation according to the substructures corresponding to different molecules to obtain acting force between the substructures; and obtaining an interaction probability of the to-be-predicted molecule pair according to the acting force between the substructures, and determining an interaction force condition between the molecules according to the interaction force probability. According to the method, a substructure corresponding to each molecule is obtained by adopting a truncation coefficient for truncation according to the similarity, so that interference of irrelevant atoms in the substructures is avoided, the purity and the integrity of the substructures are kept, the situation of the intermolecular interaction force is obtained according to the acting force between the substructures determined by the accurately extracted substructures, and the accuracy of the intermolecular interaction force is improved. And the predicted condition of the intermolecular interaction force is more accurate.

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 invention provides a composition, a preparation method of a film, a photoelectric device and electronic equipment thereof. The composition comprises a polar solvent, a non-polar solvent and nanoparticles. The polar solvent and the non-polar solvent are added into the nano-particles, so that the effect of dispersing the nano-particles can be achieved, collision among the nano-particles caused by intermolecular interaction is reduced, the phenomena of agglomeration and the like among the nano-particles are unlikely to occur, and the nano-particles are convenient to use.

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.

Disclosed herein is a G protein-coupled receptor (GPCR) assay platform comprised of two complementary systems that equate dynamic intermolecular interactions between a receptor and transducer with more complex stimulus-response cascades in living cells. In the disclosed in vitro ADSoRB method, the forced dissociation of transducers like G protein heterotrimers from receptors alters receptor conformations and ligand interactions to simulate pathway activation in a cell. In the disclosed TRUPATH method, measuring the extent of engineered G protein heterotrimer complex dissociation provides single transducer resolution in a cell.

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 a method for calculating non-bond interaction between NTO and a surfactant, and belongs to the technical field of calculation of non-bond interaction between molecules. The method comprises the following steps: constructing an NTO molecular model and a surfactant molecular model, and carrying out structure optimization treatment; based on the optimization model, randomly generating a large number of NTO and surfactant dimer configurations according to real characteristics; performing structure optimization on the obtained configuration by using a semi-empirical quantum chemistry calculation method, and screening and dividing into a plurality of different dimer configurations; performing structure optimization on the screened dimer configurations by using a density functional theory; and calculating the intermolecular interaction energy of the optimized dimer, and carrying out intermolecular non-bond interaction calculation and characterization analysis. According to the invention, the development of a microscopic intermolecular interaction calculation technology is promoted, and meanwhile, the essence of the intermolecular non-bond interaction of the NTO and the surfactant is deeply revealed.

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.