Rapidly convergent method for boltzmann-weighted ensemble generation in free energy simulations

W. Clark Still (Inventor), Frank Guarnieri (Inventor), Hanoch Senderowitz (Inventor)

Research output: Patent

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 languageAmerican English
Patent numberUS5740072A
StatePublished - 1998

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