SIMPLIFYING RESIDUE RELATIONSHIPS IN PROTEIN DESIGN

摘要

The invention provides a method of determining changes in a first set of residues r1 due to changes in a second set of residues r2 in a protein system comprising one or more proteins comprising n and r2. In exemplary embodiments, the method comprises optimizing a quality function Q by modifying one or more properties of r1 and r2 in a constrained environment in which all degrees of freedom of the system except those directly involved in the potential coupling between r1 and r2 are removed.