BP Neural Network Prediction Calculation Method of Dipeptide Model Multipole Expansion Attributes

Abstract

The invention relates to a method for calculating the multi-pole expansion properties of a dipeptide model based on a BP neural network, comprising the following steps: optimizing the structures of different dipeptide conformations through the quantum mechanics calculation software Gaussian, and calculating its physical and chemical parameters and the mutual distance between atoms; selecting the part The physical and chemical parameters of the atoms of the dipeptide conformation and the distance between atoms are trained to obtain the physical and chemical parameters of the BP neural network; and the remaining dipeptide conformation is used as a test set to verify the prediction results of the BP neural network. The invention uses BP neural network prediction to replace the quantum mechanical calculation performed by the quantum mechanical calculation Gaussian software. On the basis of the molecular mechanics simulation based on the force field information, the present invention can quickly provide information on dipeptide energy, multipole distance and other physical and chemical parameters for different conformations. Within the acceptable error range, the calculation time and calculation amount are greatly reduced, and the accuracy in the dynamic simulation process is greatly improved.

Description

technical field [0001] The invention belongs to the field of combining quantum mechanics and molecular mechanics calculations, calculation methods and artificial intelligence, and specifically relates to a calculation method for predicting the multi-pole expansion properties of a dipeptide model through a BP neural network. Background technique [0002] Molecular Simulation is a computer-based simulation method developed in the late 20th century. With the improvement of the theory of quantum mechanics, the update of the empirical force field, and the improvement of computing speed and capacity driven by the development of computer hardware, the theory and method of molecular simulation have developed rapidly, and have played a key role in many disciplines and application fields. effect. From the principle of simulation, molecular simulation can be divided into two categories: theoretical calculation of quantum mechanics simulation QM (Quantum Mechanics) and empirical calcul...

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Problems solved by technology

AMOEBA considers this phenomenon, but it is still a synthesis of various conformational physical and chemical parameters, which cannot reach the level of specific physical and chemical parameters for a specific conformation to describe the atomic state

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