Calculation method for macromolecule dihedral angle interaction forces

Abstract

The invention discloses a calculation method for macromolecule dihedral angle interaction forces for calculating interaction forces of four-point dihedral angle structures. The method comprises that positions of four atoms in three-dimensional space are expressed to be four direction vectors; four four-inner-product directional derivative vectors, eight three-point included angle directional derivative vectors and four double-tangent directional derivative vectors are calculated successively; four dihedral angle directional derivative vectors, an energy scalar derivative and the like are calculated; and vectors of four forces are calculated, and the calculation is completed. According to the calculation method, the data structure is simple, the calculation process is clear, and calculation errors are easy to control.

Description

technical field [0001] The invention belongs to the technical field of molecular dynamics, relates to a method for calculating the interaction force of a four-point dihedral structure with general significance in the field of molecular dynamics of biological macromolecules (DNA, protein, etc.), specifically a full vector Format calculation method. Background technique [0002] In the calculation of biological macromolecules, the calculation of the interaction force of the four-point dihedral structure is often encountered, such as figure 1 As shown, the four points i, j, k, and l in the figure are four atoms connected together by covalent bonds in three-dimensional space, forming a space dihedral angle structure, and the value of this dihedral angle is It is determined by the positions of the four atoms i, j, k, and l in three-dimensional space. and θ ijk is the angle between the planes of the three atoms i, j, k, θ jkl is the angle between the planes of the three atoms...

AI Technical Summary

Problems solved by technology

[0003] Traditionally, the calculation of this problem adopts the Cartesian coordinate method, that is, the four points are expressed as three-dimensional Cartesian coordinates, and the four forces are also expressed as three-dimensional Cartesian coordinates, then each force is represented by three directional components of x-y-z, and its calculation steps and formulas are abnormal cumbersome

The expression is not intuitive, and it is difficult to implement

Calculation errors are also difficult to control

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