Patent ID: 8229721
Filing Date: 2012-07-24
Classification: G16B

Abstract:
1. A method for analyzing a protein structure, the method being executed in a computer under the control of a program stored in the computer, and comprising the following steps: A) receiving, by the computer, a reference structure for a protein, whereby B) substituting, by the computer, into the reference structure of step (A) a pattern, whereby C) optimizing, by the computer, the conformation of the reference structure of step (A) being substituted by the pattern of step (B), whereby D) assessing, by the computer, 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 E(p) of the substituted and optimized protein structure with the global energy E E) generating and outputting, by the computer, to a display, a user, a readily accessible memory, another computer on a network, or another computer-readable medium, in the form of an energetic compatibility object (ECO), a value reflecting the said energetic compatibility of the pattern together with information forming a full description of the three-dimensional structure comprising the substituted pattern.