Columbia University

Quentin McDonald

W Clark Still

The present invention provides for a method for selecting a molecule for a population which comprises: a) selecting a first molecule with a conformation characterized by a particular set of coordinates that define the position of each atom in the first molecule; b) determining the energy of the first molecule; c) transforming the coordinates of the first molecule to the coordinates of a second structurally distinct molecule to produce a particular conformation of the second molecule characterized by a particular set of coordinates that define the position of each atom in the second molecule; d) determining the energy of the second molecule; thus, selecting either the first molecule or the second molecule for the population based on their relative energies. The selected molecule may be redefined as the first molecule and the procedure repeated iteratively so as to obtain a population of first molecules and a population of second molecules. Based on the populations, the free energy difference between the first molecule and the second molecule may be determined.

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New York, NY, United States of America

Quentin McDonald