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MD/QM/CSM verification method of self-assembled supramolecular material

A verification method and supramolecular technology, which is applied in the field of MD/QM/CSM verification of self-assembled supramolecular materials, can solve the problems of large root mean square error and low linear correlation, and achieve the effect of perfect calculation

Pending Publication Date: 2021-12-03
NANJING UNIV OF SCI & TECH
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Problems solved by technology

[0004] There are many theoretical calculation methods used to predict the host-guest inclusion ability, but these theoretical calculation methods still need to be further corrected. Compared with the experimental value, the calculation results either have a large root mean square error or a linear correlation. high

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  • MD/QM/CSM verification method of self-assembled supramolecular material
  • MD/QM/CSM verification method of self-assembled supramolecular material
  • MD/QM/CSM verification method of self-assembled supramolecular material

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Embodiment Construction

[0038] Below in conjunction with accompanying drawing, the present invention will be further described

[0039] The verification method flow of the host-guest supramolecular system is as follows: figure 1 Shown:

[0040] For β-CD and DMCD, the q4md-CD force field was used to obtain the topology, and the RESP charge calculation was performed at the HF / 6-31G* level. Three kinds of nafine guest molecules 2-naph, 2,3-DHN, 2,6-DHN were respectively geometrically optimized on Gussian09, and then using the programs of antechamber, tleap and parmchk2 of Amber software to obtain the topological structure in GAFF force field and in HF / 6-31G* levels were used to perform RESP charge calculations for guest molecules.

[0041] The host molecule β-CD and the guest molecule 2-naph after charge and topology calculations are opened on the gasview, the ratio of β-CD and 2-naph is 1:1, and 2-naph is placed outside the large mouth of β-CD to construct the The initial structure of the β-CD / 2-naph ...

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Abstract

The invention discloses an MD / QM / CSM verification method of a self-assembled supramolecular material. Cyclodextrin is used as a host molecule, and three naphthol molecules are used as guest molecules for verification. The method specifically comprises the following steps: performing MD simulation on host-guest molecules and a host-guest molecule compound, extracting a dominant conformation, and obtaining inclusion free energy from the extracted dominant conformation by using a QM / CSM method. According to the method, the clathration free energy of the subject and the object can be well obtained, linear correlation analysis is carried out on the obtained clathration free energy and the experimental value, and if good linear correlation R2 = 0.97 exists between the clathration free energy and the experimental value, the change trend is consistent with the experimental value. According to the MD / QM / CSM verification method of the self-assembled supramolecular material, an established calculation model not only can calculate composite free energy in vacuum, but also inspects a solvent effect, so that calculation of inclusion free energy of a subject-object system is more perfect. According to the model calculation method, the change trend of inclusion free energy is accurately obtained, and guidance is provided for experiments.

Description

technical field [0001] The invention belongs to the field of theoretical calculation of supramolecular materials, in particular to a MD / QM / CSM verification method of self-assembled supramolecular materials. Background technique [0002] With the rapid development of human society and economy, the demand and application of chemical products are increasing every year, and the environmental pollutants produced, such as polycyclic aromatic hydrocarbons and phenols, are also increasing. These organic pollutants are difficult to degrade naturally, can migrate over long distances, accumulate in the environment and cause persistent harm, posing a serious threat to ecological security. Environmental restoration is an important task in the current chemical industry. Cyclodextrin and its derivatives have a cup-shaped three-dimensional structure, and the internal hydrophobic cavity can contain weakly polar organic compounds to form supramolecules. [0003] The chemical properties of n...

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G16C60/00G16C10/00G16C20/70
CPCG16C60/00G16C10/00G16C20/70
Inventor 周宝晶池国丽
Owner NANJING UNIV OF SCI & TECH
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