Mathematical Modeling of Linear Docking. II. Estimating the Effect of Point Mutations on the Affinity between Protein Molecules

A new method enabling the qualitative determination of the dissociation constant of peptides to full-length proteins and the estimation of the effect of point mutations in peptides on the stability of a formed complex with whole proteins was presented. Based on the developed approach, a qualitative correlation was revealed between the obtained results and the dissociation constant using the formation of a biocomplex of the Bmf, Puma, Bad, Hrk, Bax, Bik, Noxa, Bid, Bim, and Bak BH3-peptides and the Bcl-xl protein and a biocomplex of the Bax BH3-peptides and the Bcl-2 protein with consideration for the replacement of amino acid residues as an example.