80 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 discloses a compound, a kit and application thereof, and relates to the technical field of biomedicine. The compound comprises an electron acceptor aromatic unit, an optional electron donor aromatic unit and a shielding unit, and the shielding unit shields intermolecular interaction of the electron acceptor aromatic unit and / or the electron donor aromatic unit. Wherein the electron acceptor aromatic unit, the electron donor aromatic unit and the shielding unit are connected through covalent bonds. The compound can be used as a molecular near-infrared-II fluorophore, and has higher quantum yield and good biocompatibility. The compounds emit fluorescence in the range of 900-1400 nanometers, the intermolecular and intramolecular interaction of the conjugated skeleton is weakened, and the quantum yield is improved. The high quantum yield, biocompatibility and near-infrared II emission of the compound provide opportunities for in-vivo application of near-infrared II imaging by using molecular fluorophores.

The invention discloses an optical filter spin-coating preparation method which comprises the following steps: acquiring electron transition characteristic data and intermolecular acting force data of a precursor solution, and determining initial aggregation state parameters and intermolecular interaction strength parameters of precursor molecules; performing dielectric constant regulation and control treatment on the surface of the substrate to form a dielectric constant gradient distribution and periodic microstructure; performing spin-coating treatment on the functionalized substrate, applying an electric field, a sound field and a light field, and adjusting field intensity and spatial distribution; acquiring light intensity signals and polarized light detection signals of the film at different scattering angles, and analyzing anisotropic characteristics of scattering patterns; and adjusting the rotation speed, the temperature field and the airflow field according to the spatial distribution data of the molecular orientation, and cooling and curing to obtain the optical filter. According to the technical scheme, the initial state information of precursor molecules is obtained through orthogonal double-light-path detection, molecular orientation is dynamically regulated and controlled through the multi-field synergistic effect, and accurate control over molecular arrangement is achieved in combination with real-time monitoring and feedback optimization.

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 invention discloses a ternary carrier-free nanoparticle as well as a preparation method and application thereof. The ternary carrier-free nanoparticles comprise nanoparticles which are formed by the chlorine e6, the lonidamine and the RG108 through an intermolecular interaction force. The nanoparticles can improve effective absorption and accumulation of drugs in tumors, can induce tumor specific pyroptosis and immunogenic effect under laser irradiation, and can promote maturation of antigen presenting cells and recruitment and activation of cytotoxic T lymphocytes, thereby starting adaptive anti-tumor immunity.

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.

This estimation system includes at least one processor. The at least one processor acquires a target molecule model indicating the conformation of a target molecule, generates a subject molecule model indicating the conformation of a subject molecule that is a molecule capable of binding to the target molecule, calculates interaction energy between the subject molecule and the target molecule as intermolecular interaction energy on the basis of the positional relationship between the target molecule model and the subject molecule model, calculates interaction energy in the subject molecule as intramolecular interaction energy, and estimates the conformation of the subject molecule on the basis of the intermolecular interaction energy and the intramolecular interaction energy.

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.

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 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 invention discloses a metal halide-based metal organic framework material as well as a preparation method and application thereof, and belongs to the technical field of crystalline materials. According to the preparation method disclosed by the invention, 1, 10-phenanthroline derivatives with different substituent groups are used as ligands to be assembled with CdCl2, the prepared metal halide-based metal organic framework material adopts alternate arrangement of cadmium halide chains and pi conjugated ligands, and abundant intermolecular interaction including halogen bonding and stacking is also introduced, so that the metal halide-based metal organic framework material is prepared. The generation of stable triplet excitons is facilitated; meanwhile, different substituent groups on the ligand generate different molecular arrangements and electronic structures, and jointly provide color-adjustable aggregation state phosphorescence properties.

The present invention discloses a method for predicting the optimal dosage of additives in polyurethane materials, comprising the following steps: S1: construction of a multi-component all-atom model; S2: construction of a plasticizer / polymer chain mixing model; S3: construction of a polyurethane network and additive mixing system; S4: calculation of the intermolecular interactions between the components of the plasticizer system; S5: calculation of the mechanical properties of crosslinked systems with different curing parameters, calculating the effects of the amount of plasticizer on the system performance and the effects of curing parameters on the mechanical properties of the material respectively, and clarifying the action mechanisms of plasticizer and curing agent on the material properties respectively. By constructing models with different plasticization ratios, the present invention predicts the changes in intermolecular interactions and the diffusion ability of small molecules, and discovers the crowding effect therein. At the same time, with the increase of curing parameters, there is a maximum value in the material performance. The invention can be used to predict the optimal addition dosage of polyurethane to guide experiments.

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.

Molecular configuration samples, which reflect highly frequent intermolecular interactions, are extracted from the results of a molecular simulation. An information processing apparatus (10) acquires molecular configuration samples (13, 14, ...). The information processing apparatus (10) generates, based on distances between pairs of the atoms in the plurality of molecular configuration samples (13, 14, ...), a score function (15) that calculates a weight for a pair of atoms that belong to different molecules out of the plurality of atoms, the score function including a parameter (16) indicating a distance threshold. The information processing apparatus (10) determines a specific value to be set in the parameter (16), based on a change in the weight calculated by the score function (15) in response to a change in a value of the parameter (16). The information processing apparatus (10) determines a priority order (17) of the plurality of molecular configuration samples (13, 14, ...) based on a specific weight calculated by the score function (15) using the specific value and distances between the pairs of atoms in each of the plurality of molecular configuration samples (13, 14, ...).

Novel support material formulations, characterized as providing a cured support material with improved dissolution rate, while maintaining sufficient mechanical strength, are disclosed. The formulations comprise a water-miscible non-curable polymer, a first water-miscible, curable material and a second, water-miscible material that is selected capable of interfering with intermolecular interactions between polymeric chains formed upon exposing the first water-miscible material to curing energy. Methods of fabricating a three-dimensional object, and a three-dimensional object fabricated thereby are also disclosed.

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.

The invention provides a method for simulating a plastic deformation evolution process of UHMWPE (Ultra High Molecular Weight Polyethylene) under a friction effect based on molecular dynamics. The method comprises the following steps: constructing geometric models of amorphous UHMWPE and a mating part Fe plate in a simulation box; setting a simulation system and boundary conditions based on molecular dynamics, and simulating interaction among molecules by using a PCFF force field; carrying out friction simulation on the geometric models of the amorphous state UHMWPE and the crystalline state Fe plate; the microstructure change and the movement track in the friction simulation process are observed, and the simulation result is visualized; and carrying out data analysis on the motion trail, and respectively calculating distribution conditions, crystallinity and entanglement angles of the particles in different speed ranges to realize simulation of the plastic deformation evolution process. According to the invention, the dynamic characteristics and key functions of the high-molecular polymer in the plastic deformation process under the friction effect can be deeply explored.

The invention belongs to the technical field of photoelectric materials, and particularly relates to a deuterated carbazole derivative and an organic electroluminescent device thereof. According to the invention, hydrogen atoms in alkyl carbazole molecules are subjected to deuteration, such that intermolecular interaction is enhanced, and molecular structure stability is improved. Due to the enhanced molecular stability, the energy level structure of the material is more beneficial to migration of electrons and holes, the energy loss of current carriers in the transmission process is reduced, and therefore the electric energy needed by the device in the light emitting process is reduced.

The present invention relates to a cocrystal of curcumin and L-carnitine, and a preparation method therefor and the use thereof. In the cocrystal of curcumin and L-carnitine of the present invention, the stoichiometric ratio of curcumin to L-carnitine is 1:1, and the cocrystal belongs to a monoclinic system. Compared with curcumin, by means of adding L-carnitine as a ligand to form a cocrystal with curcumin, the present invention changes the intermolecular interaction and spatial arrangement modes of curcumin molecules at the molecular level, which improves the solubility and dissolution performance of curcumin, thereby improving the bioavailability thereof. Furthermore, the method for preparing the cocrystal of curcumin and L-carnitine is simple and easily controllable, and has good reproducibility.

Disclosed herein is an ionically conductive gel comprising a polymeric binder material in an amount of from 5 to 20 wt% of the gel, a metal salt in an amount of from 2 to 10 wt% of the gel, and a balance of a hydrophilic polymeric material wherein the gel matrix is formed by intermolecular interaction between the polymeric binder material and the hydrophilic polymeric material, and the metal salt is distributed throughout the gel matrix. Also disclosed herein is a flexible electrode device comprising a flexible substrate material having a first surface and a second surface, a metal electrode sheet on the first surface of the substrate, and an ion conductive gel layer covering the metal electrode sheet, and a prosthetic control system comprising one or more electrode devices.