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Method for designing flotation reagent molecules based on fragments

A technology of molecular design and flotation reagents, which is applied in the field of molecular design of flotation reagents based on fragments, to achieve the effect of increasing the success rate and improving efficiency

Active Publication Date: 2018-07-20
BEIJING MINING & METALLURGICAL TECH GRP CO LTD
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  • Application Information

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Problems solved by technology

The design and selection of efficient smelting agents is still a challenging task

Method used

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  • Method for designing flotation reagent molecules based on fragments
  • Method for designing flotation reagent molecules based on fragments
  • Method for designing flotation reagent molecules based on fragments

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specific Embodiment approach

[0020] The fragment-based flotation agent molecular design method of the present invention, its preferred embodiment is:

[0021] With the help of computer-aided molecular design technology, molecular mechanics, and quantum chemical calculations, active fragments with small molecular weight and high relative binding efficiency are detected and screened, and then active fragments are optimized through production, splicing, and fusion methods to obtain highly active flotation agents Molecular structure, specifically including steps:

[0022] A. Establishment of fragment molecular compound library: screening and sorting out the reported molecular structures of pharmaceuticals, constructing molecular structure models of pharmaceuticals using the Materials Visualizer graphical interface of molecular simulation software, and splitting molecular structures of pharmaceuticals until the smallest molecular fragments are obtained. And construct the fragment model in the Materials Visuali...

specific Embodiment

[0037] Specific examples, such as figure 2 Shown:

[0038]Taking the design of novel organic small molecule copper-molybdenum separation inhibitors as an example by using fragment-based molecular design method.

[0039] (1) Establishment of Fragment Molecular Compound Library

[0040] The molecular structure design for screening organic inhibitors mainly includes functional group design, molecular hydrophilic and hydrophobic size design, etc. In the previous research, molecular simulation was used to calculate the interaction energy between chalcopyrite small molecule inhibitors and chalcopyrite, and the chalcopyrite small molecule inhibitor was summarized. The law of adsorption of small molecule inhibitors on mineral surfaces.

[0041] Based on the above basis, the molecular design method of chalcopyrite inhibitor was carried out by fragment-based molecular design method. Screen and sort out the reported molecular structures of copper-molybdenum separation and copper sele...

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Abstract

The invention discloses a method for designing flotation reagent molecules based on fragments. With the help of a computer auxiliary molecule design technique, molecular mechanics and quantum chemistry calculation, the active fragments which are small in molecular weight and high in relative combination efficiency are obtained by sieving through detection, then flotation reagent molecular structures high in activity are obtained after the methods of producing, splicing and fusing are utilized for optimizing the active fragments, and the flotation reagent molecules are obtained through the steps that a fragment molecular compound library is established, active fragment molecules are sieved, and lead compounds are sieved. The dual advantages of high efficiency of the computer auxiliary molecule design technique and the flexibility of a molecule assembly technology are combined; the inspection range for the molecules is scaled to the inspection range for the molecular fragments, in this way, the success rate of reagent formulation is greatly increased for the reagent molecules, the designing efficiency is effectively promoted for the flotation reagent molecules, and the new method isfurther provided for designing flotation reagent.

Description

technical field [0001] The invention relates to a molecular design technology of a flotation agent, in particular to a fragment-based molecular design method of a flotation agent. Background technique [0002] At present, the overall endowment of mineral resources is getting worse and worse, and the problems of poverty, fineness, and miscellaneousness are becoming more and more prominent. They are deeply buried, low-grade, and most of them are associated ores, making extraction difficult. The research and development of high-efficiency, low-toxicity, and low-pollution dressing and smelting agents is the key to the efficient separation, extraction, and comprehensive development and utilization of complex mineral resources. The traditional flotation agents can no longer meet the requirements, and the demand for efficient and green separation and smelting agents is very urgent. Molecular design and screening of new flotation reagents is a major trend in the development of mine...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G06F19/00
CPCG16C10/00G16C20/90
Inventor 吴桂叶刘崇峻刘慧南李成必刘龙利
Owner BEIJING MINING & METALLURGICAL TECH GRP CO LTD
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