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A method for efficiently optimizing molecular structures in batches

A molecular structure and batch technology, applied in molecular design and other directions, can solve the problem of inability to quickly obtain a large number of optimized molecular structures, and achieve the effects of batch optimization of molecular structures, improved work efficiency, and shortened optimization time.

Active Publication Date: 2020-03-10
CHINA PETROLEUM & CHEM CORP +2
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  • Abstract
  • Description
  • Claims
  • Application Information

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Problems solved by technology

[0004] The technical problem to be solved by the present invention is that the prior art cannot solve the problem of quickly obtaining a large number of optimized molecular structures, and provides a new method for efficiently optimizing molecular structures in batches, which has the ability to quickly obtain a large number of optimized molecular structures. Advantages of optimizing molecular structure, higher efficiency and better visualization effect

Method used

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  • A method for efficiently optimizing molecular structures in batches
  • A method for efficiently optimizing molecular structures in batches
  • A method for efficiently optimizing molecular structures in batches

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Embodiment 1

[0044] The invention utilizes VB programming to realize the automatic optimization of a large number of molecular structures in one run of the program, and replace multiple manual optimization calculations with one run of the program. The concrete realization steps of technical scheme of the present invention are as follows:

[0045] Step 1. Build a molecular structure database:

[0046] Before batch optimization of compounds according to the technical scheme of the present invention, use HyperChem software to draw molecular structures, generate 3D molecular structures, obtain molecular structure databases of a large number of compounds, and provide basic molecular structure databases for batch optimization of molecular structures. At the same time, the name of each compound in the database is stored in file 1, which is convenient for the program in the following steps to read the name of the compound.

[0047] Step 2. Read and open the molecular structure file:

[0048] In ...

Embodiment 2

[0060] Take the batch optimization of 30 different nitro compounds as an example to further illustrate the technical scheme of the present invention below, and the concrete steps are as follows:

[0061] Step 1. Construction of 30 molecular structure databases of nitro compounds:

[0062] Before batch optimization of 30 nitro compounds according to the technical scheme of the present invention, use HyperChem software to manually draw the molecular structures of 30 nitro compounds, generate 3D molecular structures, and obtain the molecular structure database of 30 nitro compounds for batch optimization Molecular Structure provides the basic molecular structure database. At the same time, the unique identification code CAS numbers of 30 different nitro compounds are stored as names in file 1, so that the program in the following steps can read the name of each nitro compound. After establishing the basic molecular structure database, according to figure 1 As shown in the execu...

Embodiment 3

[0077] The invention utilizes VB programming to realize the automatic optimization of a large number of molecular structures in one run of the program, and replace multiple manual optimization calculations with one run of the program. The concrete realization steps of technical scheme of the present invention are as follows:

[0078] Step 1. Build a molecular structure database:

[0079] Before batch optimization of compounds according to the technical scheme of the present invention, use HyperChem software to draw molecular structures, generate 3D molecular structures, obtain molecular structure databases of a large number of compounds, and provide basic molecular structure databases for batch optimization of molecular structures. At the same time, the name of each compound in the database is stored in file 1, which is convenient for the program in the following steps to read the name of the compound.

[0080] Step 2. Read and open the molecular structure file:

[0081] In ...

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Abstract

The invention relates to a method for efficiently optimizing molecular structures in batches. The method mainly solves the problem that in the prior art, a large number of optimized molecular structures cannot be rapidly obtained. According to the method for efficiently optimizing the molecular structures in batches, through VB programming, automatic optimization of large-batch molecular structures is completed through one-time operation of a program; one-time program operation is used instead of multiple times of manual optimization calculation, and molecular structure files are read in batches; molecular single-point energy is automatically calculated; pre-optimization is carried out through a molecular mechanics method, and further optimization is carried out through a quantum mechanicssemi-empirical method to make the energy gradient value of the molecular structure reduced to be below 0.05kcal / (mol.Angstrom), and finally, the stable molecular structure is obtained. Such technicalscheme well solves the problems, and the method can be used for optimizing the molecular structure in batches.

Description

technical field [0001] The invention relates to a method for efficiently optimizing molecular structures in batches. Background technique [0002] Quantitative structure-property relationship, the study of the quantitative relationship between the structure of a compound and its various physical and chemical properties, is one of the research hotspots in computational chemistry and cheminformatics. At present, people widely use the relationship between the structure and properties of chemicals to predict the danger of substances, and one of the prerequisites for this research is to ensure that the molecular structure of chemicals is an optimized and stable molecular structure. In order to obtain a large number of stable Molecular structures require optimization of large batches of molecular structures. The optimization of the molecular structure referred to in the present invention refers to the minimization of molecular energy, by optimizing the molecular structure, the en...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G16C20/50
Inventor 高月张金梅厉鹏张向倩张全张龑王睿
Owner CHINA PETROLEUM & CHEM CORP
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