High-precision energy ranking method for organic molecular crystal structure prediction

A crystal structure and organic molecule technology, applied in special data processing applications, instruments, electrical digital data processing, etc., can solve the problem of precise energy ranking restricting the large-scale application of CSP, so as to improve energy calculation efficiency, precise energy feedback, The effect of ensuring correctness

Active Publication Date: 2018-12-07
SHENZHEN JINGTAI TECH CO LTD
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Problems solved by technology

There are currently two main challenges in this field, one is the completeness of the crystal space sampling, and the other is the accuracy of the energy ranking of the crystal structure
The first cha...

Method used

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  • High-precision energy ranking method for organic molecular crystal structure prediction
  • High-precision energy ranking method for organic molecular crystal structure prediction
  • High-precision energy ranking method for organic molecular crystal structure prediction

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Embodiment Construction

[0030] The specific technical solutions of the present invention are described in conjunction with the examples.

[0031] The high-precision energy ranking method used in the crystal structure prediction of organic molecules includes the following steps:

[0032] (1) Determine the quantum mechanical action radius of the central unit cell

[0033] Calculate the van der Waals radius sum of all the atoms in the molecule in the central unit cell and the atoms in the surrounding extended unit cell molecules, and add 1.5 angstroms to this radius sum as a cutoff, find the circle of molecules closest to the central unit cell, and take the geometry of the central unit cell The farthest distance from the center to this circle of molecules is taken as the quantum mechanical action radius R; for example figure 1 shown;

[0034] (2) In the central unit cell, the density block interaction algorithm is used for energy calculation

[0035] Under the precision of quantum mechanics, the ener...

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Abstract

The invention belongs to the technical field of organic molecular crystal structures and particularly relates to a high-precision energy ranking method for organic molecular crystal structure prediction. The high-precision energy ranking method comprises the steps of determining a quantum mechanics action radius of a center unit cell; in the center unit cell, carrying out energy calculation by adopting a density block interaction algorithm; within a range of a radius R, calculating action energy of molecules outside the center unit cell on the molecules inside the center unit cell at quantum mechanics precision; calculating the action energy of a periodically extended unit cell on the molecules inside the center unit cell outside the range of the radius R under a classical molecular mechanics precision condition; and calculating total energy of crystal, wherein the total energy of the crystal comprises energy in the center unit cell and the energy between the center unit cell and the periodically extended unit cell. According to the high-precision energy ranking method for organic molecular crystal structure prediction, the energy calculation efficiency and accurate energy feedbackin molecular crystal of a drug are improved, and a CSP is guided to look for a true low-energy dominant crystal form in the right direction in the crystal prediction process.

Description

technical field [0001] The invention belongs to the technical field of organic molecular crystal structures, and in particular relates to a high-precision energy ranking method used in the prediction of organic molecular crystal structures. Background technique [0002] The characteristic of compounds that form different crystal structures is called polymorphism. The key physical and chemical properties of the compound itself, such as density, shape, solubility, dissolution rate, etc., are strongly affected by its crystal form. For pharmaceuticals, the crystal form can strongly affect the bioavailability of the drug and ultimately the therapeutic performance of the drug. Experimental polymorphic drug screening has become an essential part of the standard drug discovery process. In the experiment, people set the key crystallization parameters manually or with the help of robots, but it is difficult to obtain the correct crystallization conditions in a short time through exp...

Claims

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Application Information

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IPC IPC(8): G06F19/00
Inventor 金颖滴曾群张佩宇马健赖力鹏温书豪
Owner SHENZHEN JINGTAI TECH CO LTD
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