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Small molecular complex structure searching method based on genetic algorithm

A complex and small molecule technology, applied in the field of small molecule complex structure search based on genetic algorithm, can solve the problems of wasting time and low efficiency

Inactive Publication Date: 2016-06-29
渠汇
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  • Summary
  • Abstract
  • Description
  • Claims
  • Application Information

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Problems solved by technology

However, due to their wide application range, these methods often waste a lot of time on meaningless structures for compounds with special structures such as small molecule complexes, resulting in extremely low efficiency.

Method used

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  • Small molecular complex structure searching method based on genetic algorithm
  • Small molecular complex structure searching method based on genetic algorithm
  • Small molecular complex structure searching method based on genetic algorithm

Examples

Experimental program
Comparison scheme
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Embodiment Construction

[0026] This method takes small molecule complexes as the object, and the purpose is to find the structure with the lowest energy and consistent with the experimental facts.

[0027] The following explains in detail with an example:

[0028] Step 1: Establish the complex model. Read the type and number of central atoms of small molecule complexes and the type and number of ligands.

[0029] e.g. Rh 2 Cl 2 (CO) 4 (tetracarbonyl dirhodium dichloride), with Rh as the central atom, there are 2; Cl is a single-atom ligand, there are 2; CO is a linear ligand, there are 4.

[0030] For each Rh, use the element symbol Rh and the three-dimensional coordinate p Rh describe. For each Cl, use the element symbol Cl and the three-dimensional coordinates p Cl describe. For each CO, use the ligand name CO, the three-dimensional coordinates of the center p CO and a vector centered on the C atom ligand Describe and record the element symbols and three-dimensional coordinates p of C a...

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Abstract

The invention discloses a global search method based on genetic algorithm, which takes small molecular complexes as objects, and aims to find the structure with the lowest energy and consistent with experimental facts. Including the following steps: building a complex model, chromosome coding; initialization, generating the possible structure of the complex; local optimization using quantum chemical methods; genetic operations, including replication, hybridization, mutation, etc.; repeating the above two steps until the number of iterations is reached ; Read the result and analyze it. This method limits the generation of new structures, and selects a more reasonable method during genetic manipulation, so it can search a wider range in a shorter time and find the correct structure of the corresponding small molecule complexes more effectively.

Description

technical field [0001] The invention relates to a global search method based on genetic algorithm, which is used in the field of chemistry to determine the three-dimensional space structure of small molecular complexes. Background technique [0002] Coordination compounds are a class of compounds with characteristic chemical structures, composed of central atoms or ions (collectively referred to as central atoms) and surrounding molecules or ions called ligands (referred to as ligands), fully or partially bonded by coordination bonds form. Complexes are a relatively large subcategory of compounds, which are not only related to inorganic compounds and organometallic compounds, but also have a great overlap with the current frontiers of atomic cluster chemistry, coordination catalysis and molecular biology. Small molecule complexes are complexes whose ligands are small molecules, and have become one of the fastest-growing branches of coordination chemistry. It has been shown...

Claims

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Application Information

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IPC IPC(8): G06N3/12
CPCG06N3/126
Inventor 渠汇渠通
Owner 渠汇
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