APPARATUS AND METHOD FOR STRUCTURE-BASED PREDICTION OF AMINO ACID SEQUENCES

摘要

A. Receiving a reference (3D) structure for a protein. B. Substituting into the reference structure of step (A) a pattern, whereby the said pattern consists of one or more of the moduled residue positions defined in step (A), each carrying a particular amino acid residue type in a fixed conformation, and the one or more amino acid residue types of the said pattern are replacing the corresponding amino acid residue types present in the reference structure. C. Optimizing the global conformation of the reference structure of step (A) being substituted by the pattern of step (B). D. Assessing the energetic compatibility of the pattern defined in step (B) within the context of the reference structure defined in step (A) being structurally optimized in step (C) with respect to the said pattern, by way of comparing the global energy of the substituted and optimized protein structure with the global energy of the non-substituted reference structure.