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30 results about "Molecular Computers" patented technology

Molecular computing is a generic term for any computational scheme which uses individual atoms or molecules as a means of solving computational problems.

Computer aided design system for predicting energetic molecule based on machine learning performance

The invention discloses a computer aided design system for predicting energetic molecules based on machine learning performance, and belongs to the technical field of computer aided design systems. The system comprises: a molecule rapid generation module, which is used for generating all possible molecular structural formulas according to permutation and combination of a molecular mother ring anda substituent group input by a user, and removing a repeated structure; a molecular data set module used for recording reported energetic molecular performance data, and the energetic molecular performance data being mainly used as a training set of the machine learning model training module; a molecular descriptor generation module used for calculating molecular descriptors of molecules generatedby the molecular rapid generation module or molecules in the molecular data set module or molecules input by a user; a machine learning model training module used for training and storing a model byadopting a machine learning algorithm according to the data of the molecular descriptor set; and a performance prediction module used for reading the model and carrying out performance prediction on the molecules generated by the molecule rapid generation module or the molecules input by the user.
Owner:INST OF CHEM MATERIAL CHINA ACADEMY OF ENG PHYSICS

Synthesis, preparation and application of fluorescent probe for identifying Cys, GSH and HOCl on basis of molecular logic gate

The invention relates to synthesis, preparation and application of a fluorescent probe for identifying Cys, GSH and HOCl on the basis of a molecular logic gate, belongs to the field of small-moleculefluorescent probes and relates to the technical field of molecular computers. The multi-identification fluorescent has a structural formula as shown in a formula (I): ( as shown in the description). The novel fluorescent probe for identifying the Cys, GSH and HOCl based on the molecular logic gate is reported for the first time, has the advantages of low detection limit, high sensitivity and highselectivity and can realize visible detection; the probe adopts cheap and easily available raw materials, high yield and low preparation cost, and is suitable for industrialized production; a to-be-detected liquid is a buffer solution of 100 percent and is consistent with the buffer ability of the physiological environment in an organism; the molecular logic gate is built by taking the Cys, GSH and HOCl as input signals as well as taking the maximal fluorescence emitting peak fluorescent intensity in the positions of 514 nm and 412 nm as output signals; the fluorescent probe for identifying the Cys, GSH and HOCl based on the molecular logic gate is reported for the first time and can solve the limitation caused by the single-identification fluorescent probe.
Owner:ZHENGZHOU UNIV
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