15 results about "Molecular distribution" patented technology

The invention provides a disease marker binding pocket identification method, and belongs to the technical field of disease marker binding pockets, and the method comprises the following steps: firstly, constructing a simulation system containing a disease marker, and carrying out 100-500ns molecular dynamics simulation; a conformation change track is collected and subjected to normalization processing; carrying out decomposition calculation on the sampled conformation, and analyzing a conformation cluster with relatively high frequency; calculating structural parameters of amino acid residues, and screening a region with relatively high flexibility as a potential binding site; analyzing the solvent accessibility and electrostatic characteristics of the sites; identifying a temporary binding pocket through the water molecule distribution density; performing principal component analysis to extract a conformation change mode; constructing an amino acid residue interaction network, and screening a stable binding pocket based on indexes such as binding free energy, conformational stability and pocket comprehensive performance evaluation; the method solves the problem that most existing methods only consider static structural characteristics of molecules and neglect the influence of dynamic change of protein conformation on binding pocket formation.

The present invention discloses a method for predicting small-sample molecular properties based on a hybrid relational network. The method comprises the following steps: 1) processing data to generate multiple subtasks, with each task having an equal number of positive and negative samples in its support set; 2) constructing a two-dimensional molecular relational graph and a molecular distribution relational graph based on property perception, and then using the two molecular relational graphs to construct a hybrid relational network module; 3) using the true labels of molecular properties and molecular topological fingerprint knowledge based on chemical domain knowledge to construct a hybrid prior relational graph to constrain the optimization of the hybrid relational network module, thereby effectively achieving label propagation. Compared with existing technologies, the present invention utilizes the knowledge contained in different relational graphs to effectively improve the prediction effect of the model in small-sample molecular property prediction tasks.

Methods and systems are described for improving detection of copy number by distribution of molecules. In the context of applying a genomic and epigenomic panel, on target molecules are exceedingly sparse, whereas large structural genomic alterations like CNV require observations of broader regions of the genome. Bins for analyses can be generated that do not overlap with genomic and epigenomic panels, based on distribution of off-target molecules. Reference samples from a pool of samples generates reference background against which test samples are normalized. A CNV determination takes into account, the tumor fraction of a sample and noise levels.

The application provides a particle surface target molecule analysis method and application thereof, and the analysis method comprises the following steps: mixing and incubating metal-containing nanoparticles containing functional molecules on the surface with particles to be detected, then performing single particle inductively coupled plasma mass spectrometry detection, and analyzing and calculating the surface target molecule distribution of the particles to be detected according to the detection result. The method provided by the application realizes quantitative analysis of target molecules such as biomarkers on the surface of particles at the single particle level, can effectively quantify the number concentration of labeled particles, the content of particles with specific copy number, the number concentration and the total number concentration of measured particles, and realizes high-throughput testing, in which signals of tens of thousands of measured nanoparticles are collected within a few minutes, and reliable statistical distribution information is obtained.

The invention discloses a method for predicting the performance of a GO separation membrane based on molecular simulation and a preparation method of the GO separation membrane. Based on a molecular dynamics simulation technology, revealing a relationship among a GO interlayer water distribution state, an interlayer spacing and a chemical environment, and obtaining an interlayer water distribution state beneficial to ion transmission and corresponding geometric and chemical parameters of the membrane; the GO ion separation membrane is prepared under the guidance, a suspension of single-layer GO is prepared, a polyethersulfone membrane is adopted as a substrate, and thermal reduction treatment is performed after vacuum filtration and membrane formation. By reasonably regulating and controlling the interlayer spacing and the chemical environment of the GO membrane, fine regulation and control are carried out on the distribution state of water molecules containing interface bound water and non-interface free water in a confinement channel, and selective transmission of Li < + > relative to Na < + > and Mg < 2 + > by the GO membrane can be realized.

The invention discloses a quantitative evaluation method for the influence of formation water in a shale reservoir on the methane adsorption amount. The quantitative evaluation method comprises the following steps: constructing a kerogen model of a target area; adding water molecules into the kerogen model to obtain a steady-state matrix model with a water molecule distribution conformation; inserting methane molecules into the steady-state matrix model to obtain the number of the inserted methane molecules at different temperatures and pressures; and determining a quantitative relationship between the methane gas suction amount and the underground fugacity and the moisture content by combining the number of the methane molecules, and completing quantitative evaluation of the influence of the formation water in the shale reservoir on the methane gas adsorption amount according to the quantitative relationship. The method disclosed by the invention reveals the occurrence state and aggregation characteristics of the methane gas in the water-containing shale reservoir, and has important guiding significance for further understanding the enrichment mechanism of the shale gas.

Methods and systems are described for improving detection of copy number by distribution of molecules. In the context of applying a genomic and epigenomic panel, on target molecules are exceedingly sparse, whereas large structural genomic alterations like CNV require observations of broader regions of the genome. Bins for analyses can be generated that do not overlap with genomic and epigenomic panels, based on distribution of off-target molecules. Reference samples from a pool of samples generates reference background against which test samples are normalized. A CNV determination takes into account, the tumor fraction of a sample and noise levels.

The invention discloses a high-performance non-bonding interaction calculation engine based on molecular distribution. The high-performance non-bonding interaction calculation engine comprises a distance calculator, a coefficient lookup table and a core calculation unit, the distance calculator calculates the absolute distance # imgabs 1 # of the atom pair based on the input position coordinate difference vector # imgabs 0 # of the atom pair; parameters related to the atom type are obtained based on the interaction type of the input atom pair through a coefficient lookup table; and the core calculation unit is used for calculating the Lenard-Jones potential # imgabs3 #, the coulomb potential # imgabs4 # and the acting force based on the absolute distance # imgabs2 # calculated by the distance calculator and the parameters related to the atom type found by the coefficient lookup table. According to the high-performance non-bonding interaction calculation engine based on molecular distribution, the distribution perception interpolator based on Taylor series expansion is adopted, and molecular distribution for performing non-bonding interaction evaluation through a radial distribution function is combined, so that the error of critical distance calculation is reduced, and meanwhile, a reasonable resource proportion is realized.

The application provides a marker screening system and method based on spatial omics, equipment and medium thereof. Through a spatial mapping module and a spatial analysis module, the spatial mapping module is used to obtain a target molecule type, a spatial omics data set and a spatial position data set of a target sample, and perform spatial mapping on the target sample according to the target molecule type, the spatial omics data set and the spatial position data set, so as to obtain molecular distribution data of the target sample and draw a molecular distribution map. The spatial analysis module is used to obtain pathological information of a target research disease and a plurality of molecular distribution maps, determine a target analysis area in each molecular distribution map according to the pathological information, then perform differential analysis on molecules in each target analysis area according to a statistical test method, obtain differential molecules and determine the differential molecules as candidate markers of the target research disease, and further detect low-abundance markers hidden due to homogenization, so as to provide rich potential markers for the research disease.

This invention provides an analytical method for target molecules on the surface of bioparticle membranes and its application. The analytical method includes the following steps: mixing and incubating metal-containing nanoparticles with functional molecules on their surface with bioparticles to be tested; then separating the free metal-containing nanoparticles from the aggregates of metal-containing nanoparticles and bioparticles to be tested in the system; followed by single-particle inductively coupled plasma mass spectrometry (ICP-MS) detection; and analyzing and calculating the distribution of target molecules on the surface of the bioparticle membrane based on the detection results. The method provided by this invention enables quantitative analysis of target molecules, such as biomarkers, on the surface of bioparticle membranes at the single-particle level. It can effectively quantify the number concentration of labeled particles, the content of particles with specific copy numbers, the number concentration, and the total concentration of the tested bioparticles. Furthermore, it achieves high-throughput testing, acquiring signals from tens of thousands of tested nanoparticles within minutes to obtain reliable statistical distribution information.

This invention discloses an apparatus and method for measuring the spatial distribution of free molecular streams. The apparatus includes a scanner, a time measuring device, and a signal receiving device. The scanner includes a rotating mechanism and sampling holes, with a plurality of sampling holes arranged in a circle on the rotating mechanism. The center of the uppermost sampling hole of the rotating mechanism is on the same horizontal line as the center of the signal receiving device. The time measuring device includes a timer, which is connected to both the scanner and the signal receiving device to measure the flight time of the free molecular stream from the sampling holes to the signal receiving device. The signal receiving device includes an ionization chamber and an actuation mechanism, with the ionization chamber mounted on the actuation mechanism and its center point coinciding with that of the actuation mechanism. This apparatus uses a three-dimensional dynamic scanning method to obtain the spatial distribution of the free molecular stream, deriving its spatial molecular distribution morphology and obtaining distribution information of the molecular stream.

The application discloses a method for identifying the source of crude oil organic matter and a chart thereof. The method comprises the following steps: separating an aromatic hydrocarbon component from a sample; obtaining a characteristic ratio for characterizing dimethylphenanthrene isomer distribution by gas chromatography-mass spectrometry, and the ratio is denoted as R value; determining the carbon isotope value of 1,7-DMP by gas chromatography-isotope ratio mass spectrometry, and calculating the logarithm value with 2 as the base, and the value is denoted as L value; constructing a two-dimensional identification chart by using the R value and the L value of standard samples with known sources; and finally, projecting the measured value of the sample to be measured into the chart, and identifying the source type of the parent material according to the region where the sample falls. The stable carbon isotope information and the molecular distribution information of 1,7-DMP are combined, the defects that the traditional biomarkers are interfered by thermal maturity and biodegradation are effectively overcome, different organic parent materials such as aquatic algae, angiosperms, herbaceous plants and gymnosperms can be finely distinguished, and a reliable technical means is provided for oil-source correlation under complex geological conditions.

The present invention relates to an integrated method to identify the reservoir compartmentalization and characterize samples of different compositional gradations and types of operation (PVT and DST) through the ESI (−) and APPI (+) FT-ICR-MS techniques in combination with the application of machine learning algorithms. In this way, the present invention presents an integrated method for compositional evaluation in oil wells to: (i) analyze the compositional variation of the polar components in reservoirs; (ii) study the molecular distribution in reservoirs with varied thicknesses; and (iii) explore the composition of the polar components as molecular indicators for understanding compartmentalization and lateral and vertical connectivity between the fluids in reservoirs.

The application discloses a crude oil cutting simulation method and device, computer equipment and a readable storage medium. The method comprises the following steps: based on the molecular composition data of crude oil, simulating the dispersity curve of crude oil molecules and the overlapping degree curve of the cutting point in the preset cutting temperature section; according to the dispersity curve and the overlapping degree curve, determining the proportion of molecules falling into the preset cutting temperature section, so as to determine the simulation side line data of crude oil; comparing the simulation side line data of crude oil with the actual side line data of crude oil, if the deviation between the two is greater than a preset value, adjusting the overlapping degree of the cutting point, until the deviation between the two is less than or equal to the preset value, generating a crude oil cutting model; and using the crude oil cutting model to simulate the crude oil cutting. The dispersity of crude oil molecules and the overlapping degree at the cutting point are considered in the cutting simulation process, so that the cutting simulation result is more in line with the molecular distribution in the actual production process, and the cutting effect is better.

The invention provides a marker screening system, method and equipment based on spatial omics and a medium thereof.A spatial mapping module and a spatial analysis module are adopted, and the spatial mapping module is used for obtaining a target molecule type, a spatial omics data set of a target sample and a spatial position data set of the target sample; according to the target molecule type, the spatial omics data set and the spatial position data set, performing spatial mapping on the target sample to obtain molecule distribution data of the target sample and drawing a molecule distribution diagram; the spatial analysis module is used for acquiring pathological information and a plurality of molecular distribution diagrams of the target research disease, determining a target analysis area in each molecular distribution diagram according to the pathological information, and then performing difference analysis on molecules in each target analysis area according to a statistical test method to obtain a target analysis result; differential molecules are obtained and determined as candidate markers of target research diseases, so that low-abundance markers masked by homogenization can be detected, and abundant potential markers are provided for the research diseases.