Representation of stabilities for protein solution: Applicability of a GLJ EOS

초록

Protein stability is described by Gibbs free energy change (ΔG) involved in unfolding the unique, three dimensional structure to randomly coiled polypeptide chains. However, knowledge of the overall ΔG is not sufficient for construction of new proteins or improving stability of existing proteins. Rather it is desirable to have parameters that permit estimates of the various contributions to stability of individual interactions resulting from amino acid groups. In this work, we introduce the Generalized Lennard-Jones (GLJ) model including polypeptide chain connectivity contribution to describe hydrogen bonding between amino acids and electrostatic contribution between charged groups governing protein stability. The theoretical model has reasonable agreement with simulation data in a given system.