Abstract
The invention is directed to a method for generating possible conformations of a molecule comprising the steps of:
a) selecting a first conformation of the molecule characterized by a first set of coordinates associated with each atom in the molecule by the presence of a pattern of forces among such atoms and by a series of intrinsic forces associated with each atom;
b) varying the pattern of forces among such atoms in a non-random manner and randomly varying the series of intrinsic forces associated with each atom so as to generate a second conformation of the molecule characterized by a second set of coordinates associated with each atom in the molecule, by a second pattern of forces among each atom and by a second series of intrinsic forces associated with each atom; and
c) randomly varying the second set of coordinates so as to obtain a third set of coordinates and thereby generating such possible conformations of the molecule.
| Original language | American English |
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| Patent number | US5740072A |
| State | Published - 1998 |