9 results about "Molecular chemistry" patented technology

The invention discloses a molecular antibacterial activity prediction method, system and device and a storage medium, and the method comprises the steps: obtaining molecular antibacterial activity data of multiple sources, the molecular antibacterial activity data comprising molecular chemical formulas and corresponding antibacterial activity labels; converting the molecular chemical formula into a molecular image and a molecular descriptor, and constructing a training data set according to the molecular image, the molecular descriptor and the antibacterial activity tag; inputting the training data set into a pre-constructed multi-modal neural network for training to obtain a trained molecular antibacterial activity prediction model; and obtaining a target image and a target descriptor of the target molecule, inputting the target image and the target descriptor into the molecular antibacterial activity prediction model to obtain a molecular antibacterial activity prediction value of the target molecule, and further generating a visual heat map representing prediction contribution according to the molecular antibacterial activity prediction value. The accuracy and reliability of molecular antibacterial activity prediction are improved, and the method can be applied to the technical field of artificial intelligence.

The invention discloses a polyolefin composition and a preparation method thereof, and relates to the technical field of high polymer materials. The polyolefin composition comprises polypropylene and a modifier, wherein the structural formula of the modifier is as follows: # imgabs0 #; wherein R is selected from # imgabs 1 #. According to the polyolefin composition provided by the invention, the dendritic molecule modifier rich in amide groups and terminal amino groups is grafted on a polypropylene molecular chain through molecular chemical structure design, and the amide groups and the terminal amino groups in the modifier have high polarity and hydrophilicity; according to the present invention, the dendritic molecule modifier is added to the polyolefin composition, such that the polyolefin composition has strong acting force on various polar surfaces, and after the polyolefin composition is cured, the branched chains of the dendritic molecule modifier are interspersed, and the amide group and the amino group can form the strong intermolecular hydrogen-bond interaction, such that the polyolefin composition has large cohesive energy and excellent strength after the curing.

The application discloses a plastic-based embossing machine magnetic positioning plate and a preparation method thereof, relates to the technical field of protective materials, and the raw material of the plastic-based embossing machine magnetic positioning plate comprises modified PA, modified PS, inorganic magnetic powder filler and other additives; the preparation method comprises the following steps: 1) blending and granulating; 2) injection molding; and 3) multi-pole magnetization process. The application is designed from the perspective of molecular chemistry, and through chemical reactions such as end capping, grafting and in-situ compatibilization, the core contradiction of poor interface combination of multi-component and multi-phase composite materials in the preparation process of the existing positioning plate is fundamentally solved, so that the mechanical properties, environmental stability and functional reliability of the material are synergistically improved, and finally, an innovative product meeting the requirements of extremely harsh industrial applications is successfully prepared.

This invention discloses a method and application for detecting diazepam based on ratio Raman signals, belonging to the field of food safety and chemical detection technology. The method involves mixing an Au@4-NTP@Ag@ZIF-8 composite material solution with the sample solution to be tested, then dropping the mixture onto a substrate. A Raman spectrometer is used to acquire spectral data at an excitation wavelength of 532 nm, and the intensity ratio I is calculated. 1590 / I 1107 Substitute diazepam concentration to intensity ratio I 1590 / I 1107 The concentration of diazepam in the sample was calculated using a standard curve. The detection method of this invention exhibits high selectivity for diazepam and is unaffected by interference from macromolecules such as proteins, lipids, and glucose, as well as small molecule chemicals in complex matrices. It enables trace, rapid, and accurate detection of diazepam residues in aquatic products, and has significant application prospects in practical scenarios such as port clearance and on-site law enforcement.

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.

Provided is a Raman-active nanoparticle including: a spherical plasmonic metal core; a plasmonic metal shell having surface irregularities; and a self-assembled monolayer which binds to each of the core and the shell, is positioned between the core and the shell, and includes a Raman reporter satisfying the following Chemical Formula 1:NO2—Ar—SH  (Chemical Formula 1)wherein Ar is a (C6-C12) arylene group.

A quantum computer and a method for operating the quantum computer, enabling it to fully simulate molecular chemistry, are described. Compared to conventional quantum computing methods, the circuit depth of the quantum computer is reduced by at least an order of magnitude. Parallelized qubits, or fermion-swapping networks, are employed to localize the nonlocal terms of the second-order quantized Hamiltonian across the computer's consecutive qubits. Thus, nonlocal quantum dynamics are presented as local. By localizing nonlocal interactions, quantum computing can be significantly parallelized, and a single template circuit simulating the time evolution operator for a 4-qubit interaction can be applied to a localized grouping of four qubits. Beyond chemistry, the quantum computer and the method for operating it can be employed to localize any many-body interactions while simultaneously reducing the required circuit depth through parallelization of the localized computation.

The present disclosure provides an improved device that can be used to sense and characterize a variety of materials. The device may be used for a variety of applications, including genome sequencing, protein sequencing, biomolecular sequencing, and detection of ions, molecules, chemicals, biomolecules, metal atoms, polymers, nanoparticles and the like.

The present invention belongs to the technical field of organic matter molecular analysis and discloses a method and application of coupling the chemical structure of organic matter molecules to an intelligent grid. Based on Fourier transform ion cyclotron resonance mass spectrometry (FT-ICRMS) data, the present invention identifies molecular formulas through the CAS website, and divides the identified organic matter molecular formulas and organic matter with the same number of double bonds into the same group of organic matter. Using methylene, imino, hydrogen-phosphorus bonds, oxygen, and sulfur as units of difference, different molecular formulas in the same group of organic matter are used as points, and the units of difference are used as lines. Different points are connected by lines to obtain an organic matter molecular connection grid; the properties of organic matter molecules are analyzed based on the units of difference between organic matter molecular formulas, and the migration and transformation mechanism of organic matter molecules in lakes is analyzed in combination with the characteristics of organic matter molecules, microbial metabolism, and environmental impact.