Looking for breakthrough ideas for innovation challenges? Try Patsnap Eureka!

Fragment-Based Molecular Design Method for Flotation Reagents

A technology for molecular design and flotation agents, applied in the field of molecular design of flotation agents based on fragments

Active Publication Date: 2021-05-18
BEIJING MINING & METALLURGICAL TECH GRP CO LTD
View PDF2 Cites 0 Cited by
  • Summary
  • Abstract
  • Description
  • Claims
  • Application Information

AI Technical Summary

Problems solved by technology

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

Method used

the structure of the environmentally friendly knitted fabric provided by the present invention; figure 2 Flow chart of the yarn wrapping machine for environmentally friendly knitted fabrics and storage devices; image 3 Is the parameter map of the yarn covering machine
View more

Image

Smart Image Click on the blue labels to locate them in the text.
Viewing Examples
Smart Image
  • Fragment-Based Molecular Design Method for Flotation Reagents
  • Fragment-Based Molecular Design Method for Flotation Reagents
  • Fragment-Based Molecular Design Method for Flotation Reagents

Examples

Experimental program
Comparison scheme
Effect test

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]Take 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 select...

the structure of the environmentally friendly knitted fabric provided by the present invention; figure 2 Flow chart of the yarn wrapping machine for environmentally friendly knitted fabrics and storage devices; image 3 Is the parameter map of the yarn covering machine
Login to View More

PUM

No PUM Login to View More

Abstract

The invention discloses a molecular design method for flotation reagents based on fragments. By means of computer-aided molecular design technology, molecular mechanics and quantum chemical calculation, active fragments with small molecular weight and high relative binding efficiency are detected and screened out, and then produced by , splicing and fusion methods to optimize the active fragments and obtain the molecular structure of the flotation reagent with high activity, and obtain the flotation reagent molecules through the establishment of the fragment molecular compound library, the screening of the active fragment molecules, and the screening of the lead compounds. Combining the double advantages of high efficiency of computer-aided molecular design technology and flexibility of molecular assembly technology, and by narrowing the scope of investigation of molecules to the investigation of molecular fragments, the success rate of drug molecules into drugs has been greatly mentioned, and the floating rate has been effectively improved. The efficiency of molecular design of selective agents further provides a new method for designing flotation agents.

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

the structure of the environmentally friendly knitted fabric provided by the present invention; figure 2 Flow chart of the yarn wrapping machine for environmentally friendly knitted fabrics and storage devices; image 3 Is the parameter map of the yarn covering machine
Login to View More

Application Information

Patent Timeline
no application Login to View More
Patent Type & Authority Patents(China)
IPC IPC(8): G16C20/50
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
Who we serve
  • R&D Engineer
  • R&D Manager
  • IP Professional
Why Patsnap Eureka
  • Industry Leading Data Capabilities
  • Powerful AI technology
  • Patent DNA Extraction
Social media
Patsnap Eureka Blog
Learn More
PatSnap group products

Browse by: Latest US Patents, China's latest patents, Technical Efficacy Thesaurus, Application Domain, Technology Topic, Popular Technical Reports.

© 2024 PatSnap. All rights reserved.Legal|Privacy policy|Modern Slavery Act Transparency Statement|Sitemap|About US| Contact US: help@patsnap.com