Approximate Counting with Deterministic Guarantees for Affinity Computation

Computational Protein Design aims at rationally designing amino-acid sequences that fold into a given three-dimensional structure and that will bestow the designed protein with desirable properties/functions. Usual criteria for design include stability of the designed protein and affinity between it and a ligand of interest. However, estimating the affinity between two molecules requires to compute the partition function, a #P-complete problem.