Potential energy surface scanning method and system for molecular conformation space analysis

Abstract

The invention discloses a potential energy surface scanning method and system for molecular conformation space analysis. The method comprises the steps that whether molecules have adjacent dihedral angles or not is judged; if an adjacent dihedral angle exists, whether the adjacent dihedral angles are coupled or not is judged through QM calculation, if not, one-dimensional potential energy scanningis conducted, and if coupling is judged, MM coupling judgment is conducted; if MM calculation judges that the adjacent dihedral angles are not coupled, one-dimensional potential energy surface scanning is carried out; if MM calculation judges that the adjacent dihedral angles are coupled, a step of calculating the coverage of the extreme point combination obtained by scanning the one-dimensionalpotential energy surfaces of the two dihedral angles on the extreme points on the two-dimensional potential energy surfaces according to the scanning result of the MM is performed; if the coverage degree is good, one-dimensional potential energy surface scanning is carried out; according to the scanning method and system, different conformation scanning methods are adopted for different moleculesaccording to conditions, the flexibility is high, the calculation efficiency can be considered, the accuracy can be guaranteed, important conformations in a molecular conformation space can be reserved to the maximum extent, and the scanning result can reflect the conformation space of the molecules more accurately.

Description

technical field [0001] The invention relates to the field of conformation analysis, in particular to a potential energy surface scanning method and system for molecular conformation space analysis. Background technique [0002] The purpose of conformational analysis is to generate the important conformations of small molecules required for force field parameterization, that is, the minimum point conformations with lower energy of small molecules and the paths connecting these conformations (ie, potential energy surfaces). For a small molecule containing multiple consecutive dihedral angles, the conformational space increases exponentially with the number of dihedral angles. [0003] Force field development requires the calculation of the QM structures and energies of thousands of small molecules, so each small molecule has limited computational resources allocated. 1D scanning is relatively fast and requires less calculation, but some important conformations will be missed ...

AI Technical Summary

Problems solved by technology

1D scanning is relatively fast and requires less calculation, but some important conformations will be missed for some molecules whose adjacent dihedral angles are not coupled

2D scanning is more comprehensive, but the amount of calculation is large, and it is difficult to realize the calculation of large quantities of molecules

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