Method and application for constructing polarized force fields and method and system for predicting drug crystal forms

Abstract

The invention discloses a method and application for constructing polarized force fields and a method and system for predicting drug crystal forms. The method for constructing chemical molecule polarized force fields is suitable for being executed in one or more computation apparatuses, and comprises the following steps of: carrying out optimization computation on a quantum chemical structure of a chemical molecule on the basis of an ab initio calculation method so as to obtain a locally optimized molecular structure; calculating the difference between first energy of the locally optimized molecular structure when the charge of the molecular structure is neutral and second energy of the locally optimized molecular structure when the molecular structure has a predetermined positive-valence charge, and taking the difference as a vertical ion potential corresponding to the molecular structure; calculating polarized force field parameters of the molecular structure on the basis of the vertical ion potential and the locally optimized molecular structure, wherein the polarized force field parameters comprise a multi-pole vector of atom distribution, a multi-pole polarization rate of the atom distribution and a frequency-related polarization rate; and constructing a corresponding polarized force field model on the basis of the locally optimized molecular structure and the calculated polarized force field parameters.

Description

technical field [0001] The invention relates to the field of quantum chemical calculations, in particular to a method and application for constructing a polarized force field, and a method and system for predicting drug crystal forms. Background technique [0002] Traditional compound design (such as the prediction of new crystal forms of drugs) lacks a mature discovery path. For example, on average, tens of thousands of compounds are screened to obtain a new drug. [0003] With the development of high-performance computing (HPC) and computational chemistry technology, the prediction of compound crystal forms (especially drug crystal forms) has attracted more and more attention. However, crystal prediction technology is still a world-class technical problem. Among them, the construction of force field is the key technical link of crystal form prediction. [0004] At present, the construction of the force field can be realized by quantum chemical ab initio calculation or b...

AI Technical Summary

Problems solved by technology

Among them, the ab initio method of quantum chemistry takes a lot of time, which is greatly limited in practical application.

The general force field model is based on the Vaughan-Oppenheimer approximation of quantum mechanics, and uses a variety of approximate force field parameters (for example, the force field parameters can be empirical estimates), and its calculation accuracy needs to be improved

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