Patent ID: 11894108
Assignee: SHENZHEN JINGTAI TECHNOLOGY CO., LTD.
Field: Computer technology (Electrical engineering)
Classification: CPC G | IPC G

Claim 14:
15. The potential energy surface scanning system for molecular conformational space analysis according to claim 14, wherein a method of the QM coupling judgment module is: for a molecule with adjacent dihedral angles by a spacing such as x°, then the QM energies are calculated by 4 conformers, (φ1, φ2), (φ1+x, φ2), (φ1, φ2+x), (φ1+x, φ2+x), if ideally coupled, E(φ1+x, φ2+x)=E(φ1, φ2+x)+E(φ1+x, φ2)−E(φ1, φ2); take a difference between an ideal value and an actual calculated value of E(φ1+x, φ2+x) as a standard, set a cutoff value, and judge whether the adjacent dihedral angles are coupled;
the MM calculation judges the coupling in the MM coupling judgment, carries out MM calculation of the one-dimensional potential energy surface scanning for dihedral angles φ1 and φ2 respectively, with one dihedral angle being restrained, set a cutoff value by using the fluctuation range of other dihedral angles to determine whether the adjacent dihedral angles are coupled;
a cutoff value set in the QM coupling judgment module or an absolute deviation of the cutoff value set in the MM coupling judgment module is controlled within 2 kcal/mol or a relative deviation is controlled within 5%, the interval change is 20-40 degrees, the first preset value is 80% and the second preset value is 60%.