An internal-coordinate Monte Carlo method for searching conformational space

摘要: An internal coordinate, random-search method for finding the low-energy conformations of organic molecules is described. The search biased toward regions conformational space by choosing starting geometries each step in from among previously stored conformers. Tendencies to concentrate certain at expense others are reduced uniform usage structures as and using varying numbers or torsional rotations step. Tests procedure's ability find all several acrylic, medium- large-ring Direct comparisons with Cartesian coordinate random methods systematic grid searches carried out symmetrical unsymmetrical molecules. makes it possible carry global on having up a dozen variable torsion angles.