PURPOSE: To quantitatively predict the conformity by minimizing the species energy of molecule as the function of two surface angle of the molecule while holding the length and angle of the bond constant, and uniformly mapping subspace.
CONSTITUTION: The species energy of molecule is minimized as the function of two surface angle of the molecule while holding the length and angle of the bond constant. Before the minimizing, the subset of the parameter for forming a base for specific subset of complete parameter space is considered. For two surface angle and ψ two surface angle of backbone of the molecule of the subset, 0, ±90, 180 degrees are formed, and for the first two surface angle of side chain, -60, 180 degrees are formed, and ω two surface angle and the other two surface angle are all maintained 180 degrees. The unspecified number of the points of the subspace of the parameter corresponds to the species energy of the relative molecule. Then, the subspace is mapped to the uniform random distribution, and hence several points are discovered near the protrusions of the minimum amount of the energy.
SUTEFUAN BURUUDAA
