Method for determining protein tertiary structure

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364578, 436 89, G06F 1750

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056005717

ABSTRACT:
The subject invention provides a method for determining the most stable tertiary structure of a protein having a known primary structure which comprises the steps of (a) producing a reduced representation of the protein by assigning to the protein (i) all secondary structural motifs present therein and (ii) all .phi. and .PHI. dihedral angles for the amino acid residues present therein; (b) determining which conformations of the reduced representation are physically permissible, so as to determine which conformations of the protein are physically permissible; and (c) determining which of the physically permissible conformations of the protein possesses the lowest free energy, so as to thereby determine the most stable tertiary structure of the protein.

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Unger et al., "Finding the Lowest Free Energy Conformation of a Protein is an NP-Hard Problem: Proof and Implications" Bulletin of Mathematical Biology, v. 55 n. 6 pp. 1138-1198 Nov. 1993.

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