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

Claim 12:
13. A potential energy surface scanning system for analysis of molecular conformational space, comprising:
a memory; and
a processor, coupled to the memory, comprising:
adjacent dihedral angle judgment module: judge whether a given molecule has adjacent dihedral angles;
quantum mechanics (QM) coupling judgment module: if it is judged that there are adjacent dihedral angles, judge whether the adjacent dihedral angles are coupled through QM calculation;
if the QM calculation judges that the adjacent dihedral angles are not coupled, perform an one-dimensional potential energy scan: restrain one dihedral angle from −180° to +180° at a set interval, and relax the other dihedral angle, scan to obtain the one-dimensional potential energy surface of the molecule;
if the QM calculation judges that the adjacent dihedral angles are coupled, then perform a molecular mechanics (MM) coupling judgment: the MM calculation judges whether the adjacent dihedral angles are coupled;
if MM calculation judges that the adjacent dihedral angles are not coupled, then perform the one-dimensional potential energy surface scan: restrain one dihedral angle to change from −180° to +180° at a set interval and relax the other dihedral angle, scan to obtain the one-dimensional potential energy surface of the molecule;
if the MM calculation judges that the adjacent dihedral angles are coupled, then perform a coverage calculation: calculate a coverage of extreme points on a two-dimensional potential energy surface by a combination of the extreme points obtained by scanning individual one-dimensional potential energy surface of the two dihedral angles according to a MM scanning result, and determine a coverage level corresponding to the calculated coverage at least from a first level and a second level; wherein the coverage level corresponding to the calculated coverage is the first level if the calculated coverage is not smaller than a first preset value, the coverage level corresponding to the calculated coverage is the second level if the calculated coverage is smaller than a second preset value which is equal to or smaller than the first preset value;
if the coverage level corresponding to the calculated coverage is the first level, then perform the one-dimensional potential energy surface scan: restrain one dihedral angle to change from −180° to +180° at a set interval and relax the other dihedral angle, scan to obtain the one-dimensional potential energy surface of the molecule;

if the coverage level corresponding to the calculated coverage is not the first level, then perform a potential energy surface scan different from the one-dimensional potential energy surface scan.