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

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.