24 results about "Molecular surfaces" patented technology

The embodiment of the invention discloses a standard substance for simulating biological Zeta potential detection and a preparation method thereof. The method comprises the following steps: (1) preparing a 100-500nm carboxylated nano-microsphere suspension by adopting an emulsion polymerization method; (2) carrying out suction filtration on the 100-500nm carboxylated nano-microsphere suspension through a filter membrane to obtain filtrate; and (3) preparing a phosphate buffer solution with a standard concentration by using the filtrate as a solvent, adding lauryl sodium sulfate, and aging to obtain the standard substance for simulated organism Zeta potential detection. The standard substance provided by the invention can be used for calibrating and verifying a Zeta potential detection instrument, so that the detection accuracy and reliability are improved; meanwhile, the material can be used as an important tool for researching the property and function of surface charges of biomolecules, powerful support is provided for research in the fields of biomedicine and material science, and in addition, the preparation method has the advantages of being simple in process, high in repeatability and capable of simulating Zeta potentials of different biological systems and has a good application prospect.

Embodiments of the present disclosure relate to a method for molecular docking and an electronic device. The method comprises: determining a first binding site on a first molecular surface of a first molecule and a second binding site on a second molecular surface of a second molecule based on a first time-dependent multi-scale feature of the first molecule and a second time-dependent multi-scale feature of the second molecule; obtaining a first chemical feature of the first binding site and a second chemical feature of the second binding site; determining a functional mapping matrix between the first chemical feature and the second chemical feature through functional mapping; determining a correspondence between the first binding site and the second binding site based on the functional mapping matrix; and docking the first molecule and the second molecule through the first binding site and the second binding site based on the correspondence. In this way, the molecular docking scheme does not need to be implemented through a large number of samplings, and therefore the three-dimensional structure generated after docking can be determined more quickly and more efficiently.

Embodiments of the present disclosure relate to a molecular representation method and an electronic device. The molecular representation method comprises: determining a molecular surface of a molecule, the molecular surface being a continuous Riemannian manifold and comprising a plurality of discrete surface nodes; determining geometric features of the molecule based on the molecular surface; determining chemical features of the molecule by mapping atomic information inside the molecule to the plurality of surface nodes; determining unified features of the molecule by integrating the geometric features and the chemical features; and determining time-evolving multi-scale features of the molecule based on the unified features by using a time-evolving neural network model. In this way, in embodiments of the present disclosure, a Riemannian manifold-based molecular representation method different from existing molecular representation methods is provided by the time-evolving multi-scale features. The time-evolving multi-scale features comprise the geometric features and the chemical features of the molecule, thereby being capable of comprehensively representing overall information of the molecule.

A method for simulation, in particular for computerized calculation, of at least one physical property of a system of one or more chemical species that includes at least one chemical species dissolved in at least one inhomogeneously distributed chemical species, using a quasi-chemical calculation based on the statistical thermodynamics of pairwise interactions of molecule surface segments. According to the invention, pressure, that arises from the statistical thermodynamic over- or underpopulation of spatial regions, interacts as an additional continuum response function with the atomic volumes and thus influences the thermodynamic weight of a molecular state in the system, during the iterative calculation of the statistical thermodynamic distribution of molecules in 1-dimensionally, 2-dimensionally, or 3-dimensionally structured simulation volumes of liquid systems.

The invention proposes a device for analyzing nucleic acid molecules (M), comprising: —a bead (20), on which one molecule can be anchored at one end, —a surface (520), on which the molecule can be anchored at the other end, —an actuator (30), adapted to cause the bead to move relative to said surface in one direction, —a sensor (50), adapted to measure a distance between the bead and the surface, the device further comprising a well (11), having an axis (X-X) extending along the direction of motion of the bead and a bottom (110) formed by said surface, said well being filled with electrically conductive solution (40), and receiving the bead, the sensor being adapted to measure an impedance of the well, depending on a distance between the bead and the surface, to determine, the distance between the bead and the surface.

The application discloses a cancer targeting drug generation method based on differential geometry and reinforcement learning, belongs to the intelligent control technical field, and accurately describes the geometric characteristics of a molecular surface through differential geometry, generates diversified and chemically reasonable molecular conformations through DDPM, expands a molecular library in combination with a genetic algorithm, and optimizes the binding affinity of a molecule and a mutant target protein through reinforcement learning. The cancer targeting drug generation method based on differential geometry and reinforcement learning provided by the application does not need the complex post-processing of traditional methods, has a simple structure, is high in efficiency, and provides a brand-new technical paradigm for cancer targeting drug design.

In order to map the surface of a macromolecule, at least one fluorescent probe is introduced into a medium in which the macromolecule is embedded or will be embedded. Then, a plurality of spatial positions of the at least one fluorescent probe with regard to the macromolecule are determined via localization of the at least one singularized fluorescent probe with a simple standard deviation of no more than 2 nm. For this purpose, fluorescence light photons emitted by the singularized fluorescent probe are recorded. In addition, a bounding surface bounding the determined spatial positions with regard to the macromolecule is determined; and a three-dimensional map of at least a part of the surface of the macromolecule is generated from the bounding surface.

This information processing device comprises: a calculating means that calculates the molecular surface area and the molecular volume of a compound to be predicted, the molecular structure of which is in an energetically stable state; a predicting means that uses a regression model representing a correlation of the molecular surface area and the molecular volume with the dielectric loss tangent to predict the dielectric loss tangent of the compound to be predicted; and an outputting means that outputs the predicted dielectric loss tangent.

The invention discloses a molecular chemistry and binding property prediction method based on Laplace-Beltrami multi-head attention spectrum analysis. The method comprises the following steps: S1, performing triangulation on a molecular surface and removing an abnormal triangle; s2, a Laplace-Beltrami characteristic value is solved for the molecular surface after triangulation by using a finite element method, and a maximum characteristic value threshold parameter is set; s3, extracting geometric features and chemical features of the molecular surface and splicing the geometric features and the chemical features into a fusion feature matrix; and S4, completing propagation update in the spectral domain by using a conversion mechanism of the Laplace-Beltrami operator in the spatial domain and the spectral domain, and adjusting the maximum characteristic value threshold to optimize a prediction result.

Embodiments of the present disclosure relate to a method for molecular docking and an electronic device. The method comprises: determining a first binding site on a first molecular surface of a first molecule and a second binding site on a second molecular surface of a second molecule based on a first time-dependent evolution multiscale feature of the first molecule and a second time-dependent evolution multiscale feature of the second molecule; obtaining a first chemical feature of the first binding site and a second chemical feature of the second binding site; determining a functional mapping matrix between the first chemical feature and the second chemical feature through functional mapping; determining a correspondence between the first binding site and the second binding site based on the functional mapping matrix; and docking the first molecule and the second molecule through the first binding site and the second binding site based on the correspondence.

Provided herein are computational methods, systems, and devices for encoding electronic quantities from a molecular surface to a molecular representation for ML / DL-leveraged prediction of elicited differential gene expression in a particular cellular context and de novo design in deep learning applications.

The invention relates to the technical field of heterogeneous photocatalysis, and discloses a photocatalyst interface charge dynamics real-time optimization method based on intelligent molecular surface modification. The photocatalyst is composed of CsPbBr3 and FcCHO, and exists in the form of quantum dots. Wherein the CsPbBr3 quantum dots are subjected to FcCHO intelligent molecule surface modification, and have the basic structural characteristics of the CsPbBr3 quantum dots and the functional characteristics of intelligent molecules. The preparation process of the catalyst is simple and convenient, dynamic cooperative regulation and control can be realized in the full time scale from femtosecond to second, and the exciton dissociation efficiency and the carrier utilization rate are effectively improved, so that the resource conversion capacity of CO2 photocatalytic reduction is remarkably enhanced. Compared with a pure-phase CsPbBr3 catalyst, the CsPbBr3 catalyst has the advantages that the CO2 reduction activity is improved by about 10 times, and a new technical approach is provided for improving the photocatalytic efficiency.

The application provides a long carbon chain modified PA66 composite material and a preparation method thereof, and belongs to the field of polymer material modification. The long carbon chain molecule containing both quaternary ammonium salt cation groups and siloxane groups is combined with functional nanoparticles, and is co-grafted and modified on the surface of the PA66 molecule pre-grafted with amino acids to prepare a PA66 composite film with super-hydrophobic function and antistatic performance, so as to solve the problems that the existing PA66 material has strong hygroscopicity, weak antistatic capacity and cannot be applied in the high-end electronic and semiconductor fields. The long carbon chain modified PA66 composite material prepared by the application has excellent super-hydrophobicity and antistatic performance, and can maintain stable surface conductivity in different humidity environments, and still maintains stability after physical friction and solution erosion, and the preparation process is simple, suitable for large-scale production and application, and shows high development potential.

The invention relates to the technical field of biology, in particular to an oil phase composition for microfluidics as well as a preparation method and a use method of the oil phase composition. Comprising FOTS, a fluorine-containing surfactant and fluorinated oil, the volume concentration of the FOTS in the composition is 5 to 70 percent. According to the invention, the FOTS is directly added into the oil phase, and dynamic hydrophobic modification of the surface of the chip is realized by utilizing the characteristic that the FOTS spontaneously migrates and is adsorbed on the surface of a chip channel in a microfluid flowing process. The FOTS can be used as a wall surface modifier and a small molecule surfactant at the same time, wall surface hydrophobic modification is achieved, and meanwhile the microdroplet generation efficiency is improved; meanwhile, the macromolecular surfactant and the micromolecular surfactant act together to stabilize an oil-water interface, so as to form smaller and more stable microdroplets.

The invention discloses a perovskite thin film photoelectric detector based on a molecular surface treatment strategy, and relates to the technical field of semiconductor thin film materials and photoelectric detectors thereof. According to the perovskite thin film photoelectric detector based on the molecular surface treatment strategy, the performance of the photoelectric detector is optimized through combination of the molecular surface treatment strategy and a quasi-two-dimensional DJ type perovskite material, and the perovskite thin film photoelectric detector has the advantage of high sensitivity, still has stable response in a weak light environment, is high in response speed, can adapt to a high-frequency optical signal scene and can resist influences of illumination, high temperature and humidity; the material has the advantages of low cost, low performance attenuation after long-term storage and repeated bending, good stability, adaptation to a complex use environment, no need of a special environment in the preparation process, reduction of the production threshold, flexibility and self-driving characteristics, and can be expanded to the fields of wearable equipment and weak light sensing. The problem that performance and stability of an existing perovskite detector are difficult to consider at the same time is effectively solved, and a foundation is laid for practicability of flexible photoelectric devices.

This describes a new method for computing the effects of aqueous solvent at the molecular level, including energies, forces and dielectric screening, using the continuum approximation. The method provides a computer simulation of effects of solvent on a molecule by accessing a model of the molecule, defining a surface that corresponds to a boundary of solvent contact with the molecule, and partitioning the surface using discrete surface elements. The method also defines field points in the solvent near the surface elements of the molecule. The system uses the model, the surface elements and the field points to compute a distribution of polarization charge, and it measures mechanical effects on the molecule due caused by the polarization charge and by pressure exerted by the polarization charge. The system generates a visual representation that is output on a display device.

The invention provides a long carbon chain modified PA66 composite material and a preparation method thereof, and belongs to the field of high polymer material modification. Long carbon chain molecules containing both quaternary ammonium salt cation groups and siloxane groups are combined with functional nanoparticles, co-grafting modification is carried out on the surfaces of PA66 molecules pre-grafted with amino acid, and the PA66 composite film with the super-hydrophobic function and the anti-static performance at the same time is prepared. The problems that an existing PA66 material is high in hygroscopicity and poor in antistatic capacity and cannot be applied to the fields of high-end electronics and semiconductors are solved. The long-carbon-chain modified PA66 composite material prepared by the invention has excellent super-hydrophobicity and antistatic property, can keep stable surface conductivity in different humidity environments, still keeps stable after physical friction and solution erosion, is simple in preparation process, is suitable for large-scale production and application, and shows very high development potential.

The invention discloses a preparation method of nano-sized hydrogen bond organic framework immobilized carbonic anhydrase particles, which comprises the following steps: when a carbonic anhydrase (CA) solution and an HOF monomer (1, 3, 6, 8-tetra (4-carboxybenzene) pyrene) solution are blended, mixing an organic phase and a water phase under stirring so that monomers surround CA to form condensation nucleuses, and inducing the monomers to self-assemble into the nano-sized immobilized enzyme particles. The hydrogen bond organic framework immobilized enzymes with different sizes and structures are prepared by regulating and controlling the ligand concentration, the enzyme concentration and the dripping speed. HOF in-situ nucleation and growth are induced on the surface of an enzyme molecule to form a confinement space protection layer, so that the enzyme has more excellent heat resistance, acid and alkali resistance and operation stability; due to the high porosity, the structure adjustability and the excellent mass transfer performance of the HOF, the performance of CA in the aspects of catalysis, separation and cyclic utilization is enhanced, and particularly the stability under extreme pH and temperature changes is enhanced. The method is simple and feasible in process, mild in condition and suitable for construction of a series of hydrogen bond organic framework immobilized enzymes.

The application discloses a near-infrared two-region fluorophore organic molecule, a fluorescent targeting molecular probe and a preparation method and application thereof. The near-infrared two-region fluorophore organic molecule has the structure shown in the following formula: the fluorescent targeting molecular probe comprises the near-infrared two-region fluorophore organic molecule as a probe main body, and a targeting peptide cRGD coupled and modified on the surface of the near-infrared two-region fluorophore organic molecule. The near-infrared two-region fluorophore organic molecule provided by the application has the advantages of a large molar absorption coefficient, a high quantum yield and a small cytotoxicity, a deep tissue penetration depth, a high spatial resolution and a high sensitivity, and can clearly mark a tumor boundary and a small hidden lesion; the prepared fluorescent targeting molecular probe utilizes the specific recognition ability of the targeting peptide cRGD and tumor cells to transport the organic small molecule to a tumor site, accurately targets tumor cells and enhances the targeting property of the probe to the tumor.

The application discloses a high-permeability polymer nanocapsule and a preparation method and application thereof, and the polymer nanocapsule has a core-shell structure, wherein the inner core of the nanocapsule comprises a functional molecular structure with antioxidant activity, and the polymer shell is a polytertiary amine oxide with phenylboronic acid modification. The application is prepared by in-situ polymerization of a polytertiary amine oxide shell and an active oxygen-unstable crosslinking agent on a macromolecular surface, wherein cationic monomers are combined with the macromolecule through electrostatic interaction and boronic acid nitrogen coordination, and interface polymerization on the molecular surface is realized; due to the active oxygen instability of the phenylboronic acid, the release of the inner core molecules at the damage site can be promoted. The nanocapsule has oral stability and mucus permeability in vitro and in vivo, can be rapidly internalized by cells, can alleviate radioactive damage by releasing antioxidants in the intestinal tract, and can significantly reduce the oxidative stress level of intestinal tissue after radiotherapy and reduce the degree of intestinal inflammation and ulcer.

The application discloses a kind of composition and its preparation method and application, the composition includes the following volume fraction components: pure water 45%-60%, tetramethylammonium hydroxide 10%-40%, aqueous polyimide 2%-5%, terephthalic acid 1%-2%, ethylene glycol 1%-3%, aqueous glycol resin 0.5%-2%, aqueous functional additive 0.5%-2%, nano directional dispersant 0.1%-1.0%.The application implants spinal column (composition) on the surface of PET or PI material, changes the valence bond of raw material, reduces the molecular surface repulsive force, and the load weight is increased by 2-3 times compared with the original. In addition, the spinal column has the characteristics of conjugate double-track high temperature resistance, effectively and quickly provides electron migration; the higher the temperature, the lower the resistance, the longer the temperature time, and the lower the resistance.

The present application relates to a kind of method of identifying molecular lamellar packing mode.The method of the present application is directed to designed molecule, by quantitatively characterizing molecular shape, all planar molecules can be screened, specifically for planar molecules, draw its molecular surface electrostatic potential, observe whether there is area and positive electrostatic potential value larger π-hole region near nitro group, that is, whether the target has lamellar crystal packing structure can be judged.The method provided by the present application can help lamellar compound molecular structure design.